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-f1b2f3c6/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f1b2f3c6/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-f1b2f3c6/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f1b2f3c6/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-f1b2f3c6/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f1b2f3c6/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-f1b2f3c6/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f1b2f3c6/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-f1b2f3c6/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f1b2f3c6/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-f1b2f3c6/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f1b2f3c6/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-f1b2f3c6/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f1b2f3c6/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-f1b2f3c6/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f1b2f3c6/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-f1b2f3c6/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f1b2f3c6/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-f1b2f3c6/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f1b2f3c6/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.530574 (E_RNA)
where:
Base-Base interactions energy: -64.664
where: short stacking energy: -33.546
Base-Backbone interact. energy: -0.002
local terms energy: -33.864602
where:
bonds (distance) C4'-P energy: -6.114
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -7.612
flat angles P-C4'-P energy: -5.841
tors. eta vs tors. theta energy: -7.204
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.391724 (E_RNA)
where:
Base-Base interactions energy: -71.701
where: short stacking energy: -29.662
Base-Backbone interact. energy: -1.501
local terms energy: -32.189380
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -4.920
flat angles C4'-P-C4' energy: -6.381
flat angles P-C4'-P energy: -4.829
tors. eta vs tors. theta energy: -7.486
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.805834 (E_RNA)
where:
Base-Base interactions energy: -72.319
where: short stacking energy: -29.603
Base-Backbone interact. energy: -0.922
local terms energy: -32.564664
where:
bonds (distance) C4'-P energy: -5.295
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -8.305
flat angles P-C4'-P energy: -4.304
tors. eta vs tors. theta energy: -6.566
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.352709 (E_RNA)
where:
Base-Base interactions energy: -71.425
where: short stacking energy: -27.057
Base-Backbone interact. energy: -0.717
local terms energy: -35.210543
where:
bonds (distance) C4'-P energy: -4.178
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -6.601
flat angles P-C4'-P energy: -6.702
tors. eta vs tors. theta energy: -7.912
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.818915 (E_RNA)
where:
Base-Base interactions energy: -46.862
where: short stacking energy: -17.121
Base-Backbone interact. energy: -0.458
local terms energy: -30.498573
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -7.137
flat angles C4'-P-C4' energy: -7.875
flat angles P-C4'-P energy: -6.681
tors. eta vs tors. theta energy: -1.682
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.650072 (E_RNA)
where:
Base-Base interactions energy: -66.195
where: short stacking energy: -25.582
Base-Backbone interact. energy: -1.070
local terms energy: -32.384662
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -4.762
flat angles C4'-P-C4' energy: -6.474
flat angles P-C4'-P energy: -6.487
tors. eta vs tors. theta energy: -7.082
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.639401 (E_RNA)
where:
Base-Base interactions energy: -60.678
where: short stacking energy: -23.903
Base-Backbone interact. energy: -0.779
local terms energy: -32.182732
where:
bonds (distance) C4'-P energy: -6.379
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -5.080
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -5.723
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.501307 (E_RNA)
where:
Base-Base interactions energy: -64.352
where: short stacking energy: -27.405
Base-Backbone interact. energy: -0.003
local terms energy: -31.146617
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.560
flat angles P-C4'-P energy: -0.421
tors. eta vs tors. theta energy: -7.999
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.349478 (E_RNA)
where:
Base-Base interactions energy: -53.111
where: short stacking energy: -24.407
Base-Backbone interact. energy: -0.000
local terms energy: -32.238521
where:
bonds (distance) C4'-P energy: -6.814
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.930
flat angles P-C4'-P energy: -4.003
tors. eta vs tors. theta energy: -4.852
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.518795 (E_RNA)
where:
Base-Base interactions energy: -62.422
where: short stacking energy: -25.035
Base-Backbone interact. energy: 1.745
local terms energy: -23.841821
where:
bonds (distance) C4'-P energy: -6.537
bonds (distance) P-C4' energy: -3.588
flat angles C4'-P-C4' energy: -7.137
flat angles P-C4'-P energy: -2.703
tors. eta vs tors. theta energy: -3.877
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.571140 (E_RNA)
where:
Base-Base interactions energy: -72.172
where: short stacking energy: -29.230
Base-Backbone interact. energy: -1.786
local terms energy: -35.613405
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -8.600
flat angles C4'-P-C4' energy: -4.175
flat angles P-C4'-P energy: -6.454
tors. eta vs tors. theta energy: -8.602
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.489027 (E_RNA)
where:
Base-Base interactions energy: -67.125
where: short stacking energy: -28.050
Base-Backbone interact. energy: -0.960
local terms energy: -39.403357
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -6.415
flat angles P-C4'-P energy: -7.383
tors. eta vs tors. theta energy: -7.131
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.504383 (E_RNA)
where:
Base-Base interactions energy: -73.150
where: short stacking energy: -30.306
Base-Backbone interact. energy: -1.422
local terms energy: -37.932458
where:
bonds (distance) C4'-P energy: -7.684
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.481
flat angles P-C4'-P energy: -6.205
tors. eta vs tors. theta energy: -7.926
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -103.839077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.839077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.869715 (E_RNA)
where:
Base-Base interactions energy: -71.588
where: short stacking energy: -29.888
Base-Backbone interact. energy: -0.530
local terms energy: -31.751244
where:
bonds (distance) C4'-P energy: -4.405
bonds (distance) P-C4' energy: -7.495
flat angles C4'-P-C4' energy: -5.910
flat angles P-C4'-P energy: -5.267
tors. eta vs tors. theta energy: -8.674
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -78.695632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.761089 (E_RNA)
where:
Base-Base interactions energy: -48.681
where: short stacking energy: -18.554
Base-Backbone interact. energy: -0.009
local terms energy: -30.071053
where:
bonds (distance) C4'-P energy: -6.504
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -7.454
flat angles P-C4'-P energy: -4.951
tors. eta vs tors. theta energy: -2.292
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.775335 (E_RNA)
where:
Base-Base interactions energy: -69.547
where: short stacking energy: -27.691
Base-Backbone interact. energy: -0.781
local terms energy: -30.447856
where:
bonds (distance) C4'-P energy: -6.036
bonds (distance) P-C4' energy: -6.758
flat angles C4'-P-C4' energy: -6.228
flat angles P-C4'-P energy: -5.283
tors. eta vs tors. theta energy: -6.143
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.889051 (E_RNA)
where:
Base-Base interactions energy: -68.605
where: short stacking energy: -28.863
Base-Backbone interact. energy: -0.873
local terms energy: -32.411915
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -7.079
flat angles C4'-P-C4' energy: -4.759
flat angles P-C4'-P energy: -6.315
tors. eta vs tors. theta energy: -8.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -94.636639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.636639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.667933 (E_RNA)
where:
Base-Base interactions energy: -61.959
where: short stacking energy: -29.106
Base-Backbone interact. energy: -0.624
local terms energy: -32.085000
where:
bonds (distance) C4'-P energy: -7.221
bonds (distance) P-C4' energy: -6.735
flat angles C4'-P-C4' energy: -6.902
flat angles P-C4'-P energy: -2.266
tors. eta vs tors. theta energy: -8.961
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -87.440096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.440096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.715695 (E_RNA)
where:
Base-Base interactions energy: -54.250
where: short stacking energy: -22.586
Base-Backbone interact. energy: -1.085
local terms energy: -32.381232
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.830
flat angles C4'-P-C4' energy: -5.408
flat angles P-C4'-P energy: -6.289
tors. eta vs tors. theta energy: -4.450
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -83.144360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.407150 (E_RNA)
where:
Base-Base interactions energy: -52.757
where: short stacking energy: -21.072
Base-Backbone interact. energy: -0.345
local terms energy: -30.305013
where:
bonds (distance) C4'-P energy: -8.457
bonds (distance) P-C4' energy: -4.403
flat angles C4'-P-C4' energy: -7.692
flat angles P-C4'-P energy: -4.845
tors. eta vs tors. theta energy: -4.907
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -109.073311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.078905 (E_RNA)
where:
Base-Base interactions energy: -72.152
where: short stacking energy: -30.999
Base-Backbone interact. energy: -1.040
local terms energy: -35.886194
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -7.492
flat angles C4'-P-C4' energy: -8.196
flat angles P-C4'-P energy: -2.327
tors. eta vs tors. theta energy: -9.182
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -104.532776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.583118 (E_RNA)
where:
Base-Base interactions energy: -66.025
where: short stacking energy: -24.636
Base-Backbone interact. energy: -0.016
local terms energy: -38.541871
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -9.073
flat angles C4'-P-C4' energy: -8.724
flat angles P-C4'-P energy: -6.355
tors. eta vs tors. theta energy: -5.949
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -104.677870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.677870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.740859 (E_RNA)
where:
Base-Base interactions energy: -70.836
where: short stacking energy: -31.095
Base-Backbone interact. energy: -0.001
local terms energy: -33.904128
where:
bonds (distance) C4'-P energy: -6.875
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.141
flat angles P-C4'-P energy: -2.509
tors. eta vs tors. theta energy: -8.742
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.756948 (E_RNA)
where:
Base-Base interactions energy: -67.536
where: short stacking energy: -25.343
Base-Backbone interact. energy: -1.933
local terms energy: -37.288074
where:
bonds (distance) C4'-P energy: -7.609
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -7.817
flat angles P-C4'-P energy: -6.787
tors. eta vs tors. theta energy: -7.028
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.120866 (E_RNA)
where:
Base-Base interactions energy: -61.053
where: short stacking energy: -25.759
Base-Backbone interact. energy: -0.855
local terms energy: -34.213022
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -6.315
flat angles C4'-P-C4' energy: -8.407
flat angles P-C4'-P energy: -5.299
tors. eta vs tors. theta energy: -6.223
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -92.692615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.737913 (E_RNA)
where:
Base-Base interactions energy: -60.617
where: short stacking energy: -26.014
Base-Backbone interact. energy: -0.099
local terms energy: -32.021891
where:
bonds (distance) C4'-P energy: -5.476
bonds (distance) P-C4' energy: -8.047
flat angles C4'-P-C4' energy: -8.793
flat angles P-C4'-P energy: -5.276
tors. eta vs tors. theta energy: -4.430
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -95.507546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.507546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.525423 (E_RNA)
where:
Base-Base interactions energy: -62.155
where: short stacking energy: -20.867
Base-Backbone interact. energy: -0.359
local terms energy: -33.011619
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -6.619
flat angles C4'-P-C4' energy: -7.918
flat angles P-C4'-P energy: -3.855
tors. eta vs tors. theta energy: -6.287
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -95.982454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.023963 (E_RNA)
where:
Base-Base interactions energy: -64.964
where: short stacking energy: -23.597
Base-Backbone interact. energy: -0.173
local terms energy: -30.886695
where:
bonds (distance) C4'-P energy: -6.089
bonds (distance) P-C4' energy: -4.990
flat angles C4'-P-C4' energy: -5.480
flat angles P-C4'-P energy: -7.357
tors. eta vs tors. theta energy: -6.971
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -94.417406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.417406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.417406 (E_RNA)
where:
Base-Base interactions energy: -59.844
where: short stacking energy: -22.179
Base-Backbone interact. energy: -0.137
local terms energy: -34.436138
where:
bonds (distance) C4'-P energy: -7.695
bonds (distance) P-C4' energy: -6.790
flat angles C4'-P-C4' energy: -7.435
flat angles P-C4'-P energy: -4.248
tors. eta vs tors. theta energy: -8.268
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -85.649969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.649969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.749475 (E_RNA)
where:
Base-Base interactions energy: -57.099
where: short stacking energy: -20.405
Base-Backbone interact. energy: -0.104
local terms energy: -28.546585
where:
bonds (distance) C4'-P energy: -3.337
bonds (distance) P-C4' energy: -8.590
flat angles C4'-P-C4' energy: -6.874
flat angles P-C4'-P energy: -5.020
tors. eta vs tors. theta energy: -4.725
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.996690 (E_RNA)
where:
Base-Base interactions energy: -69.558
where: short stacking energy: -23.167
Base-Backbone interact. energy: -0.705
local terms energy: -36.733947
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.808
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -5.285
tors. eta vs tors. theta energy: -8.070
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -108.892492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.892492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.894510 (E_RNA)
where:
Base-Base interactions energy: -71.315
where: short stacking energy: -29.652
Base-Backbone interact. energy: -0.042
local terms energy: -37.538448
where:
bonds (distance) C4'-P energy: -6.694
bonds (distance) P-C4' energy: -8.647
flat angles C4'-P-C4' energy: -8.759
flat angles P-C4'-P energy: -6.799
tors. eta vs tors. theta energy: -6.640
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.341961 (E_RNA)
where:
Base-Base interactions energy: -68.622
where: short stacking energy: -32.500
Base-Backbone interact. energy: -0.033
local terms energy: -35.687246
where:
bonds (distance) C4'-P energy: -7.451
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -7.446
flat angles P-C4'-P energy: -5.504
tors. eta vs tors. theta energy: -7.094
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.350564 (E_RNA)
where:
Base-Base interactions energy: -72.838
where: short stacking energy: -30.305
Base-Backbone interact. energy: -0.011
local terms energy: -29.501352
where:
bonds (distance) C4'-P energy: -3.411
bonds (distance) P-C4' energy: -5.896
flat angles C4'-P-C4' energy: -8.485
flat angles P-C4'-P energy: -4.101
tors. eta vs tors. theta energy: -7.608
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.712803 (E_RNA)
where:
Base-Base interactions energy: -66.162
where: short stacking energy: -31.812
Base-Backbone interact. energy: -0.038
local terms energy: -34.512516
where:
bonds (distance) C4'-P energy: -6.387
bonds (distance) P-C4' energy: -8.436
flat angles C4'-P-C4' energy: -8.652
flat angles P-C4'-P energy: -4.615
tors. eta vs tors. theta energy: -6.423
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -98.200851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.200851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.200851 (E_RNA)
where:
Base-Base interactions energy: -64.366
where: short stacking energy: -23.340
Base-Backbone interact. energy: -0.092
local terms energy: -33.743453
where:
bonds (distance) C4'-P energy: -6.318
bonds (distance) P-C4' energy: -7.481
flat angles C4'-P-C4' energy: -7.175
flat angles P-C4'-P energy: -5.765
tors. eta vs tors. theta energy: -7.005
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -101.835231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.874242 (E_RNA)
where:
Base-Base interactions energy: -68.613
where: short stacking energy: -29.019
Base-Backbone interact. energy: -0.747
local terms energy: -32.514234
where:
bonds (distance) C4'-P energy: -3.299
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -5.413
flat angles P-C4'-P energy: -5.186
tors. eta vs tors. theta energy: -9.715
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: 8, replica: 9
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -94.497785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.497785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.652563 (E_RNA)
where:
Base-Base interactions energy: -60.710
where: short stacking energy: -27.250
Base-Backbone interact. energy: -0.089
local terms energy: -33.853069
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -6.648
flat angles P-C4'-P energy: -4.009
tors. eta vs tors. theta energy: -7.671
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: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -95.856165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.856165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.957414 (E_RNA)
where:
Base-Base interactions energy: -65.594
where: short stacking energy: -31.314
Base-Backbone interact. energy: -1.632
local terms energy: -28.731398
where:
bonds (distance) C4'-P energy: -4.516
bonds (distance) P-C4' energy: -5.796
flat angles C4'-P-C4' energy: -7.880
flat angles P-C4'-P energy: -2.888
tors. eta vs tors. theta energy: -7.652
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: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -90.543239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.724580 (E_RNA)
where:
Base-Base interactions energy: -65.284
where: short stacking energy: -26.349
Base-Backbone interact. energy: 0.277
local terms energy: -25.717234
where:
bonds (distance) C4'-P energy: -5.750
bonds (distance) P-C4' energy: -6.653
flat angles C4'-P-C4' energy: -6.060
flat angles P-C4'-P energy: -1.790
tors. eta vs tors. theta energy: -5.463
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -108.796763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.796763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.796763 (E_RNA)
where:
Base-Base interactions energy: -75.235
where: short stacking energy: -33.196
Base-Backbone interact. energy: -0.399
local terms energy: -33.162573
where:
bonds (distance) C4'-P energy: -6.309
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -4.634
flat angles P-C4'-P energy: -6.352
tors. eta vs tors. theta energy: -7.273
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -106.787951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.815286 (E_RNA)
where:
Base-Base interactions energy: -71.153
where: short stacking energy: -31.785
Base-Backbone interact. energy: -0.002
local terms energy: -35.661080
where:
bonds (distance) C4'-P energy: -6.123
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.941
flat angles P-C4'-P energy: -3.344
tors. eta vs tors. theta energy: -8.905
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -106.295516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.315499 (E_RNA)
where:
Base-Base interactions energy: -72.555
where: short stacking energy: -29.873
Base-Backbone interact. energy: -0.001
local terms energy: -33.759670
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -6.109
flat angles P-C4'-P energy: -2.880
tors. eta vs tors. theta energy: -8.928
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -102.934638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.969821 (E_RNA)
where:
Base-Base interactions energy: -67.979
where: short stacking energy: -26.456
Base-Backbone interact. energy: -0.401
local terms energy: -34.590179
where:
bonds (distance) C4'-P energy: -7.898
bonds (distance) P-C4' energy: -6.517
flat angles C4'-P-C4' energy: -6.420
flat angles P-C4'-P energy: -5.964
tors. eta vs tors. theta energy: -7.792
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -100.693158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.693158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.693158 (E_RNA)
where:
Base-Base interactions energy: -68.232
where: short stacking energy: -30.703
Base-Backbone interact. energy: -0.277
local terms energy: -32.184250
where:
bonds (distance) C4'-P energy: -4.573
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -4.799
flat angles P-C4'-P energy: -7.581
tors. eta vs tors. theta energy: -7.017
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: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -102.089113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.089113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.089113 (E_RNA)
where:
Base-Base interactions energy: -68.836
where: short stacking energy: -28.498
Base-Backbone interact. energy: -1.910
local terms energy: -31.343059
where:
bonds (distance) C4'-P energy: -4.198
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -7.190
flat angles P-C4'-P energy: -4.570
tors. eta vs tors. theta energy: -6.291
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -97.573501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.573501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.591799 (E_RNA)
where:
Base-Base interactions energy: -60.605
where: short stacking energy: -21.931
Base-Backbone interact. energy: -0.641
local terms energy: -36.345508
where:
bonds (distance) C4'-P energy: -6.520
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -7.366
flat angles P-C4'-P energy: -6.791
tors. eta vs tors. theta energy: -6.316
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: 8
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -93.949591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.027263 (E_RNA)
where:
Base-Base interactions energy: -63.646
where: short stacking energy: -25.649
Base-Backbone interact. energy: -0.718
local terms energy: -29.663542
where:
bonds (distance) C4'-P energy: -7.215
bonds (distance) P-C4' energy: -7.026
flat angles C4'-P-C4' energy: -8.448
flat angles P-C4'-P energy: -3.202
tors. eta vs tors. theta energy: -3.773
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: 9, replica: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -79.966182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.966182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.988348 (E_RNA)
where:
Base-Base interactions energy: -58.086
where: short stacking energy: -21.182
Base-Backbone interact. energy: -0.344
local terms energy: -21.558892
where:
bonds (distance) C4'-P energy: -2.662
bonds (distance) P-C4' energy: -7.033
flat angles C4'-P-C4' energy: -5.782
flat angles P-C4'-P energy: -1.028
tors. eta vs tors. theta energy: -5.053
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: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -91.377122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.377122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.391801 (E_RNA)
where:
Base-Base interactions energy: -58.560
where: short stacking energy: -21.639
Base-Backbone interact. energy: -0.529
local terms energy: -32.302900
where:
bonds (distance) C4'-P energy: -4.098
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -6.103
flat angles P-C4'-P energy: -5.701
tors. eta vs tors. theta energy: -7.307
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: 4
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -108.710465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.710465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.710465 (E_RNA)
where:
Base-Base interactions energy: -71.447
where: short stacking energy: -30.947
Base-Backbone interact. energy: -1.652
local terms energy: -35.611715
where:
bonds (distance) C4'-P energy: -6.987
bonds (distance) P-C4' energy: -6.231
flat angles C4'-P-C4' energy: -7.758
flat angles P-C4'-P energy: -6.646
tors. eta vs tors. theta energy: -7.990
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.317725 (E_RNA)
where:
Base-Base interactions energy: -67.385
where: short stacking energy: -27.266
Base-Backbone interact. energy: -0.190
local terms energy: -36.742519
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -8.565
flat angles C4'-P-C4' energy: -7.985
flat angles P-C4'-P energy: -3.917
tors. eta vs tors. theta energy: -8.127
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -109.863051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.863911 (E_RNA)
where:
Base-Base interactions energy: -72.850
where: short stacking energy: -29.948
Base-Backbone interact. energy: -1.383
local terms energy: -35.630843
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -6.833
flat angles C4'-P-C4' energy: -7.829
flat angles P-C4'-P energy: -4.179
tors. eta vs tors. theta energy: -7.993
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -105.186833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.186833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.244719 (E_RNA)
where:
Base-Base interactions energy: -70.068
where: short stacking energy: -22.439
Base-Backbone interact. energy: -0.046
local terms energy: -35.131077
where:
bonds (distance) C4'-P energy: -6.130
bonds (distance) P-C4' energy: -6.315
flat angles C4'-P-C4' energy: -7.550
flat angles P-C4'-P energy: -6.923
tors. eta vs tors. theta energy: -8.214
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: 5
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -103.302507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.302507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.344552 (E_RNA)
where:
Base-Base interactions energy: -68.356
where: short stacking energy: -27.686
Base-Backbone interact. energy: -1.991
local terms energy: -32.997446
where:
bonds (distance) C4'-P energy: -6.682
bonds (distance) P-C4' energy: -6.362
flat angles C4'-P-C4' energy: -6.896
flat angles P-C4'-P energy: -5.278
tors. eta vs tors. theta energy: -7.780
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -102.470874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.470874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.474700 (E_RNA)
where:
Base-Base interactions energy: -68.069
where: short stacking energy: -27.999
Base-Backbone interact. energy: -0.014
local terms energy: -34.391716
where:
bonds (distance) C4'-P energy: -6.254
bonds (distance) P-C4' energy: -7.597
flat angles C4'-P-C4' energy: -7.291
flat angles P-C4'-P energy: -5.561
tors. eta vs tors. theta energy: -7.689
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: 2
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -97.330147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.330147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.365849 (E_RNA)
where:
Base-Base interactions energy: -62.319
where: short stacking energy: -23.045
Base-Backbone interact. energy: -1.843
local terms energy: -33.204277
where:
bonds (distance) C4'-P energy: -6.317
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -6.958
flat angles P-C4'-P energy: -3.880
tors. eta vs tors. theta energy: -6.728
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -94.136533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.136533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.144610 (E_RNA)
where:
Base-Base interactions energy: -58.682
where: short stacking energy: -24.724
Base-Backbone interact. energy: -0.825
local terms energy: -34.637667
where:
bonds (distance) C4'-P energy: -6.400
bonds (distance) P-C4' energy: -7.760
flat angles C4'-P-C4' energy: -8.972
flat angles P-C4'-P energy: -4.094
tors. eta vs tors. theta energy: -7.412
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: 7
Temperature: 1.300000
Total energy: -81.923254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.923254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.974932 (E_RNA)
where:
Base-Base interactions energy: -54.864
where: short stacking energy: -21.345
Base-Backbone interact. energy: -0.060
local terms energy: -27.050242
where:
bonds (distance) C4'-P energy: -3.601
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -5.316
flat angles P-C4'-P energy: -6.534
tors. eta vs tors. theta energy: -3.406
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -98.645063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.645063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.652251 (E_RNA)
where:
Base-Base interactions energy: -59.198
where: short stacking energy: -19.323
Base-Backbone interact. energy: -0.575
local terms energy: -38.880201
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -7.506
flat angles C4'-P-C4' energy: -8.022
flat angles P-C4'-P energy: -6.158
tors. eta vs tors. theta energy: -8.692
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -108.844521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.844521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.844521 (E_RNA)
where:
Base-Base interactions energy: -72.931
where: short stacking energy: -31.370
Base-Backbone interact. energy: -0.157
local terms energy: -35.756442
where:
bonds (distance) C4'-P energy: -6.102
bonds (distance) P-C4' energy: -8.625
flat angles C4'-P-C4' energy: -4.305
flat angles P-C4'-P energy: -6.752
tors. eta vs tors. theta energy: -9.972
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -104.807980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.807980 (E_RNA)
where:
Base-Base interactions energy: -66.037
where: short stacking energy: -29.217
Base-Backbone interact. energy: -0.757
local terms energy: -38.014141
where:
bonds (distance) C4'-P energy: -7.377
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -8.531
flat angles P-C4'-P energy: -5.278
tors. eta vs tors. theta energy: -8.523
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -102.854537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.854537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.854537 (E_RNA)
where:
Base-Base interactions energy: -69.451
where: short stacking energy: -28.429
Base-Backbone interact. energy: -1.757
local terms energy: -31.647231
where:
bonds (distance) C4'-P energy: -5.820
bonds (distance) P-C4' energy: -7.573
flat angles C4'-P-C4' energy: -6.563
flat angles P-C4'-P energy: -5.492
tors. eta vs tors. theta energy: -6.199
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -105.967485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.967485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.021980 (E_RNA)
where:
Base-Base interactions energy: -66.389
where: short stacking energy: -29.093
Base-Backbone interact. energy: -1.127
local terms energy: -38.506085
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -7.879
flat angles C4'-P-C4' energy: -9.594
flat angles P-C4'-P energy: -4.853
tors. eta vs tors. theta energy: -8.646
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -103.104539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.104539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.104539 (E_RNA)
where:
Base-Base interactions energy: -70.052
where: short stacking energy: -30.025
Base-Backbone interact. energy: -1.375
local terms energy: -31.677454
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -6.293
flat angles P-C4'-P energy: -4.582
tors. eta vs tors. theta energy: -5.010
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: 6, replica: 5
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -98.740773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.740773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.747483 (E_RNA)
where:
Base-Base interactions energy: -64.153
where: short stacking energy: -28.567
Base-Backbone interact. energy: -0.001
local terms energy: -34.593536
where:
bonds (distance) C4'-P energy: -7.443
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -4.694
flat angles P-C4'-P energy: -5.722
tors. eta vs tors. theta energy: -8.563
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: 8
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -101.547337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.547337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.582695 (E_RNA)
where:
Base-Base interactions energy: -68.988
where: short stacking energy: -30.006
Base-Backbone interact. energy: -1.463
local terms energy: -31.132579
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -7.128
flat angles C4'-P-C4' energy: -4.511
flat angles P-C4'-P energy: -4.020
tors. eta vs tors. theta energy: -7.219
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: 2
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -103.151181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.151181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.381603 (E_RNA)
where:
Base-Base interactions energy: -65.882
where: short stacking energy: -29.823
Base-Backbone interact. energy: -0.908
local terms energy: -36.592338
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -6.523
flat angles C4'-P-C4' energy: -8.191
flat angles P-C4'-P energy: -4.872
tors. eta vs tors. theta energy: -8.504
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -94.487479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.487479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.487479 (E_RNA)
where:
Base-Base interactions energy: -62.304
where: short stacking energy: -24.590
Base-Backbone interact. energy: -0.082
local terms energy: -32.101251
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -7.338
flat angles P-C4'-P energy: -4.031
tors. eta vs tors. theta energy: -5.557
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -90.033530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.033530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.155616 (E_RNA)
where:
Base-Base interactions energy: -59.632
where: short stacking energy: -19.149
Base-Backbone interact. energy: -0.322
local terms energy: -30.201910
where:
bonds (distance) C4'-P energy: -4.856
bonds (distance) P-C4' energy: -6.131
flat angles C4'-P-C4' energy: -6.015
flat angles P-C4'-P energy: -5.387
tors. eta vs tors. theta energy: -7.813
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: 7
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -108.346001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.346001 (E_RNA)
where:
Base-Base interactions energy: -71.364
where: short stacking energy: -29.379
Base-Backbone interact. energy: -0.864
local terms energy: -36.117942
where:
bonds (distance) C4'-P energy: -7.613
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -6.566
flat angles P-C4'-P energy: -6.173
tors. eta vs tors. theta energy: -7.098
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -105.984173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.984173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.984173 (E_RNA)
where:
Base-Base interactions energy: -67.539
where: short stacking energy: -28.457
Base-Backbone interact. energy: -0.050
local terms energy: -38.395999
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -9.125
flat angles P-C4'-P energy: -5.302
tors. eta vs tors. theta energy: -7.470
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -106.887324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.887324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.887324 (E_RNA)
where:
Base-Base interactions energy: -68.070
where: short stacking energy: -29.234
Base-Backbone interact. energy: -0.477
local terms energy: -38.340362
where:
bonds (distance) C4'-P energy: -4.710
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.838
flat angles P-C4'-P energy: -6.335
tors. eta vs tors. theta energy: -9.557
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -104.671411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.671411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.671411 (E_RNA)
where:
Base-Base interactions energy: -68.381
where: short stacking energy: -31.104
Base-Backbone interact. energy: 0.784
local terms energy: -37.074889
where:
bonds (distance) C4'-P energy: -6.685
bonds (distance) P-C4' energy: -8.175
flat angles C4'-P-C4' energy: -8.335
flat angles P-C4'-P energy: -5.802
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: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -101.081139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.081139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.223500 (E_RNA)
where:
Base-Base interactions energy: -68.252
where: short stacking energy: -31.297
Base-Backbone interact. energy: -0.025
local terms energy: -32.946368
where:
bonds (distance) C4'-P energy: -3.481
bonds (distance) P-C4' energy: -8.352
flat angles C4'-P-C4' energy: -8.385
flat angles P-C4'-P energy: -6.385
tors. eta vs tors. theta energy: -6.344
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: 6, replica: 8
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -99.865360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.865360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.032662 (E_RNA)
where:
Base-Base interactions energy: -60.970
where: short stacking energy: -25.627
Base-Backbone interact. energy: -0.994
local terms energy: -38.068748
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.619
flat angles P-C4'-P energy: -4.249
tors. eta vs tors. theta energy: -8.116
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -99.176405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.176405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.229744 (E_RNA)
where:
Base-Base interactions energy: -63.572
where: short stacking energy: -24.961
Base-Backbone interact. energy: -0.002
local terms energy: -35.656079
where:
bonds (distance) C4'-P energy: -6.015
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -6.254
flat angles P-C4'-P energy: -5.439
tors. eta vs tors. theta energy: -9.072
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: 6
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -93.937269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.937269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.044780 (E_RNA)
where:
Base-Base interactions energy: -61.706
where: short stacking energy: -23.432
Base-Backbone interact. energy: -0.608
local terms energy: -31.731563
where:
bonds (distance) C4'-P energy: -6.682
bonds (distance) P-C4' energy: -5.106
flat angles C4'-P-C4' energy: -8.476
flat angles P-C4'-P energy: -3.600
tors. eta vs tors. theta energy: -7.868
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: 2
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -89.762818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.762818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.786666 (E_RNA)
where:
Base-Base interactions energy: -57.322
where: short stacking energy: -20.930
Base-Backbone interact. energy: -0.139
local terms energy: -32.326034
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -7.099
flat angles P-C4'-P energy: -5.130
tors. eta vs tors. theta energy: -3.966
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -91.898340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.898340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.898340 (E_RNA)
where:
Base-Base interactions energy: -62.727
where: short stacking energy: -23.479
Base-Backbone interact. energy: -0.099
local terms energy: -29.072730
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -5.407
flat angles C4'-P-C4' energy: -6.241
flat angles P-C4'-P energy: -4.097
tors. eta vs tors. theta energy: -5.454
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: 1, replica: 4
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -112.110032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.110032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.156295 (E_RNA)
where:
Base-Base interactions energy: -73.609
where: short stacking energy: -32.967
Base-Backbone interact. energy: -1.127
local terms energy: -37.420115
where:
bonds (distance) C4'-P energy: -5.783
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.987
flat angles P-C4'-P energy: -7.468
tors. eta vs tors. theta energy: -7.753
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -102.063655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.063655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.119021 (E_RNA)
where:
Base-Base interactions energy: -70.903
where: short stacking energy: -25.513
Base-Backbone interact. energy: -0.216
local terms energy: -31.000618
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -5.859
flat angles P-C4'-P energy: -5.297
tors. eta vs tors. theta energy: -4.001
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -105.256164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.256164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.256164 (E_RNA)
where:
Base-Base interactions energy: -69.841
where: short stacking energy: -26.747
Base-Backbone interact. energy: -1.502
local terms energy: -33.912984
where:
bonds (distance) C4'-P energy: -5.812
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -8.423
flat angles P-C4'-P energy: -6.253
tors. eta vs tors. theta energy: -6.089
Dist. restrs. and SS energy: 0.000 (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: 10
Temperature: 1.050000
Total energy: -101.119903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.119903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.119903 (E_RNA)
where:
Base-Base interactions energy: -65.855
where: short stacking energy: -28.163
Base-Backbone interact. energy: -0.340
local terms energy: -34.925207
where:
bonds (distance) C4'-P energy: -5.749
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -8.165
flat angles P-C4'-P energy: -6.080
tors. eta vs tors. theta energy: -6.058
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -97.717956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.717956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.747221 (E_RNA)
where:
Base-Base interactions energy: -62.361
where: short stacking energy: -29.041
Base-Backbone interact. energy: -0.901
local terms energy: -34.484894
where:
bonds (distance) C4'-P energy: -7.206
bonds (distance) P-C4' energy: -5.806
flat angles C4'-P-C4' energy: -7.492
flat angles P-C4'-P energy: -4.542
tors. eta vs tors. theta energy: -9.439
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -95.733876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.733876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.750583 (E_RNA)
where:
Base-Base interactions energy: -66.907
where: short stacking energy: -24.854
Base-Backbone interact. energy: -0.056
local terms energy: -28.787215
where:
bonds (distance) C4'-P energy: -4.690
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -6.004
flat angles P-C4'-P energy: -3.648
tors. eta vs tors. theta energy: -7.176
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: 7, replica: 5
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -95.639714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.639714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.694252 (E_RNA)
where:
Base-Base interactions energy: -60.030
where: short stacking energy: -23.527
Base-Backbone interact. energy: -0.003
local terms energy: -35.661309
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -9.035
flat angles C4'-P-C4' energy: -7.035
flat angles P-C4'-P energy: -6.107
tors. eta vs tors. theta energy: -5.382
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -96.531958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.531958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.565856 (E_RNA)
where:
Base-Base interactions energy: -63.070
where: short stacking energy: -29.576
Base-Backbone interact. energy: -0.002
local terms energy: -33.493809
where:
bonds (distance) C4'-P energy: -6.863
bonds (distance) P-C4' energy: -6.413
flat angles C4'-P-C4' energy: -7.479
flat angles P-C4'-P energy: -4.940
tors. eta vs tors. theta energy: -7.798
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: 9, replica: 10
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -88.827422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.827422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.205752 (E_RNA)
where:
Base-Base interactions energy: -55.789
where: short stacking energy: -21.762
Base-Backbone interact. energy: -1.067
local terms energy: -32.349325
where:
bonds (distance) C4'-P energy: -5.571
bonds (distance) P-C4' energy: -7.947
flat angles C4'-P-C4' energy: -6.928
flat angles P-C4'-P energy: -6.353
tors. eta vs tors. theta energy: -5.550
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -89.164807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.164807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.164807 (E_RNA)
where:
Base-Base interactions energy: -62.142
where: short stacking energy: -20.980
Base-Backbone interact. energy: -0.820
local terms energy: -26.202015
where:
bonds (distance) C4'-P energy: -7.562
bonds (distance) P-C4' energy: -5.147
flat angles C4'-P-C4' energy: -6.644
flat angles P-C4'-P energy: -3.864
tors. eta vs tors. theta energy: -2.984
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -108.480185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.480185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.480185 (E_RNA)
where:
Base-Base interactions energy: -74.757
where: short stacking energy: -31.199
Base-Backbone interact. energy: -0.000
local terms energy: -33.722674
where:
bonds (distance) C4'-P energy: -5.287
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -8.476
flat angles P-C4'-P energy: -3.177
tors. eta vs tors. theta energy: -7.696
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -109.915833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.915833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.915833 (E_RNA)
where:
Base-Base interactions energy: -73.827
where: short stacking energy: -31.845
Base-Backbone interact. energy: -1.449
local terms energy: -34.639456
where:
bonds (distance) C4'-P energy: -6.280
bonds (distance) P-C4' energy: -7.530
flat angles C4'-P-C4' energy: -6.175
flat angles P-C4'-P energy: -5.706
tors. eta vs tors. theta energy: -8.949
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -102.672899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.672899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.798719 (E_RNA)
where:
Base-Base interactions energy: -66.767
where: short stacking energy: -28.239
Base-Backbone interact. energy: -0.013
local terms energy: -36.018256
where:
bonds (distance) C4'-P energy: -7.754
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.119
flat angles P-C4'-P energy: -6.587
tors. eta vs tors. theta energy: -5.213
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: 4, replica: 1
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -100.996753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.996753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.996753 (E_RNA)
where:
Base-Base interactions energy: -70.234
where: short stacking energy: -28.131
Base-Backbone interact. energy: -1.389
local terms energy: -29.373916
where:
bonds (distance) C4'-P energy: -5.828
bonds (distance) P-C4' energy: -6.692
flat angles C4'-P-C4' energy: -6.148
flat angles P-C4'-P energy: -5.318
tors. eta vs tors. theta energy: -5.388
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -99.380210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.380210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.461706 (E_RNA)
where:
Base-Base interactions energy: -62.097
where: short stacking energy: -26.809
Base-Backbone interact. energy: -2.134
local terms energy: -35.230765
where:
bonds (distance) C4'-P energy: -5.994
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -5.612
flat angles P-C4'-P energy: -5.815
tors. eta vs tors. theta energy: -9.664
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -98.804446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.804446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.864013 (E_RNA)
where:
Base-Base interactions energy: -67.271
where: short stacking energy: -24.935
Base-Backbone interact. energy: -0.280
local terms energy: -31.312961
where:
bonds (distance) C4'-P energy: -5.875
bonds (distance) P-C4' energy: -6.833
flat angles C4'-P-C4' energy: -6.510
flat angles P-C4'-P energy: -6.489
tors. eta vs tors. theta energy: -5.605
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: 11
Temperature: 1.200000
Total energy: -93.185790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.185790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.185790 (E_RNA)
where:
Base-Base interactions energy: -64.837
where: short stacking energy: -22.356
Base-Backbone interact. energy: -1.231
local terms energy: -27.116995
where:
bonds (distance) C4'-P energy: -5.811
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -6.153
flat angles P-C4'-P energy: -1.720
tors. eta vs tors. theta energy: -5.645
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -95.065943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.065943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.143802 (E_RNA)
where:
Base-Base interactions energy: -60.428
where: short stacking energy: -23.167
Base-Backbone interact. energy: -0.001
local terms energy: -34.714539
where:
bonds (distance) C4'-P energy: -5.517
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -8.372
flat angles P-C4'-P energy: -6.521
tors. eta vs tors. theta energy: -6.717
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: 9, replica: 10
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -92.383993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.383993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.388344 (E_RNA)
where:
Base-Base interactions energy: -62.571
where: short stacking energy: -23.473
Base-Backbone interact. energy: 2.231
local terms energy: -32.048459
where:
bonds (distance) C4'-P energy: -6.400
bonds (distance) P-C4' energy: -9.106
flat angles C4'-P-C4' energy: -9.447
flat angles P-C4'-P energy: -0.700
tors. eta vs tors. theta energy: -6.396
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: 10, replica: 2
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -85.258863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.258863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.267448 (E_RNA)
where:
Base-Base interactions energy: -57.609
where: short stacking energy: -25.081
Base-Backbone interact. energy: -0.697
local terms energy: -26.962315
where:
bonds (distance) C4'-P energy: -6.450
bonds (distance) P-C4' energy: -8.812
flat angles C4'-P-C4' energy: -2.776
flat angles P-C4'-P energy: -2.323
tors. eta vs tors. theta energy: -6.602
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -110.420884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.420884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.446034 (E_RNA)
where:
Base-Base interactions energy: -71.236
where: short stacking energy: -29.984
Base-Backbone interact. energy: -1.562
local terms energy: -37.648341
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -8.675
flat angles C4'-P-C4' energy: -5.188
flat angles P-C4'-P energy: -6.595
tors. eta vs tors. theta energy: -9.524
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -108.642609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.642609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.726932 (E_RNA)
where:
Base-Base interactions energy: -71.862
where: short stacking energy: -29.875
Base-Backbone interact. energy: -0.745
local terms energy: -36.119686
where:
bonds (distance) C4'-P energy: -7.446
bonds (distance) P-C4' energy: -7.702
flat angles C4'-P-C4' energy: -4.876
flat angles P-C4'-P energy: -6.429
tors. eta vs tors. theta energy: -9.666
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -103.376639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.376639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.426046 (E_RNA)
where:
Base-Base interactions energy: -67.272
where: short stacking energy: -29.094
Base-Backbone interact. energy: -0.000
local terms energy: -36.153768
where:
bonds (distance) C4'-P energy: -7.439
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -6.689
flat angles P-C4'-P energy: -4.084
tors. eta vs tors. theta energy: -9.305
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: 1
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -100.796008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.796008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.796008 (E_RNA)
where:
Base-Base interactions energy: -67.149
where: short stacking energy: -27.609
Base-Backbone interact. energy: -1.171
local terms energy: -32.476399
where:
bonds (distance) C4'-P energy: -8.092
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -5.739
flat angles P-C4'-P energy: -5.217
tors. eta vs tors. theta energy: -5.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -101.495198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.495198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.570767 (E_RNA)
where:
Base-Base interactions energy: -67.311
where: short stacking energy: -27.806
Base-Backbone interact. energy: -0.297
local terms energy: -33.962612
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -8.045
flat angles C4'-P-C4' energy: -6.315
flat angles P-C4'-P energy: -4.813
tors. eta vs tors. theta energy: -7.148
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: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -101.919697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.919697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.944402 (E_RNA)
where:
Base-Base interactions energy: -65.338
where: short stacking energy: -28.424
Base-Backbone interact. energy: -0.388
local terms energy: -36.218276
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -8.808
flat angles C4'-P-C4' energy: -8.745
flat angles P-C4'-P energy: -5.250
tors. eta vs tors. theta energy: -5.464
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -99.392882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.392882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.450900 (E_RNA)
where:
Base-Base interactions energy: -62.369
where: short stacking energy: -21.969
Base-Backbone interact. energy: -1.757
local terms energy: -35.325191
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -7.118
flat angles C4'-P-C4' energy: -7.110
flat angles P-C4'-P energy: -7.021
tors. eta vs tors. theta energy: -5.519
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -76.410217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.410217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -76.478157 (E_RNA)
where:
Base-Base interactions energy: -53.030
where: short stacking energy: -16.125
Base-Backbone interact. energy: -0.766
local terms energy: -22.682442
where:
bonds (distance) C4'-P energy: -1.602
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.293
flat angles P-C4'-P energy: -5.202
tors. eta vs tors. theta energy: -0.691
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -90.807682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.807682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.807682 (E_RNA)
where:
Base-Base interactions energy: -62.364
where: short stacking energy: -23.812
Base-Backbone interact. energy: -0.676
local terms energy: -27.767002
where:
bonds (distance) C4'-P energy: -5.159
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -6.233
flat angles P-C4'-P energy: -3.038
tors. eta vs tors. theta energy: -3.749
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: 10
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -85.646365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.646365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.870951 (E_RNA)
where:
Base-Base interactions energy: -56.758
where: short stacking energy: -20.872
Base-Backbone interact. energy: -0.099
local terms energy: -29.014334
where:
bonds (distance) C4'-P energy: -6.929
bonds (distance) P-C4' energy: -7.981
flat angles C4'-P-C4' energy: -3.239
flat angles P-C4'-P energy: -5.810
tors. eta vs tors. theta energy: -5.055
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -108.201286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.201286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.253054 (E_RNA)
where:
Base-Base interactions energy: -71.153
where: short stacking energy: -28.204
Base-Backbone interact. energy: -0.904
local terms energy: -36.196065
where:
bonds (distance) C4'-P energy: -6.897
bonds (distance) P-C4' energy: -7.820
flat angles C4'-P-C4' energy: -7.256
flat angles P-C4'-P energy: -5.450
tors. eta vs tors. theta energy: -8.773
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: 9
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -108.575556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.575556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.592745 (E_RNA)
where:
Base-Base interactions energy: -73.455
where: short stacking energy: -28.954
Base-Backbone interact. energy: -1.350
local terms energy: -33.787663
where:
bonds (distance) C4'-P energy: -5.971
bonds (distance) P-C4' energy: -8.204
flat angles C4'-P-C4' energy: -7.223
flat angles P-C4'-P energy: -5.441
tors. eta vs tors. theta energy: -6.948
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -103.930383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.930383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.930383 (E_RNA)
where:
Base-Base interactions energy: -68.593
where: short stacking energy: -29.667
Base-Backbone interact. energy: -0.306
local terms energy: -35.032117
where:
bonds (distance) C4'-P energy: -4.695
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -8.462
flat angles P-C4'-P energy: -4.036
tors. eta vs tors. theta energy: -9.174
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -101.308252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.308252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.319571 (E_RNA)
where:
Base-Base interactions energy: -70.056
where: short stacking energy: -27.487
Base-Backbone interact. energy: -2.215
local terms energy: -29.048753
where:
bonds (distance) C4'-P energy: -4.002
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -8.492
flat angles P-C4'-P energy: -2.544
tors. eta vs tors. theta energy: -6.673
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: 1
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -102.146629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.146629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.297280 (E_RNA)
where:
Base-Base interactions energy: -68.235
where: short stacking energy: -28.215
Base-Backbone interact. energy: -0.650
local terms energy: -33.412849
where:
bonds (distance) C4'-P energy: -7.550
bonds (distance) P-C4' energy: -7.503
flat angles C4'-P-C4' energy: -6.295
flat angles P-C4'-P energy: -5.764
tors. eta vs tors. theta energy: -6.301
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -99.925409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.925409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.996209 (E_RNA)
where:
Base-Base interactions energy: -64.537
where: short stacking energy: -26.547
Base-Backbone interact. energy: -0.008
local terms energy: -35.451424
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -8.202
flat angles P-C4'-P energy: -4.135
tors. eta vs tors. theta energy: -7.191
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: 3
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -97.407027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.407027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.714481 (E_RNA)
where:
Base-Base interactions energy: -62.123
where: short stacking energy: -24.613
Base-Backbone interact. energy: -1.212
local terms energy: -34.379867
where:
bonds (distance) C4'-P energy: -6.868
bonds (distance) P-C4' energy: -7.619
flat angles C4'-P-C4' energy: -8.222
flat angles P-C4'-P energy: -5.077
tors. eta vs tors. theta energy: -6.594
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -94.661459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.661459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.680433 (E_RNA)
where:
Base-Base interactions energy: -62.951
where: short stacking energy: -30.844
Base-Backbone interact. energy: -0.001
local terms energy: -31.728878
where:
bonds (distance) C4'-P energy: -5.768
bonds (distance) P-C4' energy: -7.248
flat angles C4'-P-C4' energy: -9.483
flat angles P-C4'-P energy: -2.831
tors. eta vs tors. theta energy: -6.400
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -80.962453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.962453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.982178 (E_RNA)
where:
Base-Base interactions energy: -52.839
where: short stacking energy: -16.878
Base-Backbone interact. energy: -0.027
local terms energy: -28.116066
where:
bonds (distance) C4'-P energy: -7.563
bonds (distance) P-C4' energy: -3.591
flat angles C4'-P-C4' energy: -6.435
flat angles P-C4'-P energy: -6.769
tors. eta vs tors. theta energy: -3.758
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: 10
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -93.922188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.922188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.325116 (E_RNA)
where:
Base-Base interactions energy: -60.921
where: short stacking energy: -24.559
Base-Backbone interact. energy: -2.060
local terms energy: -31.343661
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -5.382
flat angles P-C4'-P energy: -4.933
tors. eta vs tors. theta energy: -4.793
Dist. restrs. and SS energy: 0.403 (S_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: 14
Temperature: 0.900000
Total energy: -108.316042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.316042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.319908 (E_RNA)
where:
Base-Base interactions energy: -71.113
where: short stacking energy: -33.192
Base-Backbone interact. energy: -0.000
local terms energy: -37.206448
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -9.038
flat angles C4'-P-C4' energy: -6.470
flat angles P-C4'-P energy: -4.897
tors. eta vs tors. theta energy: -8.850
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -106.408740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.408740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.427274 (E_RNA)
where:
Base-Base interactions energy: -67.025
where: short stacking energy: -24.545
Base-Backbone interact. energy: -1.461
local terms energy: -37.941459
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -5.201
flat angles P-C4'-P energy: -7.839
tors. eta vs tors. theta energy: -7.969
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: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -103.423754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.423754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.423754 (E_RNA)
where:
Base-Base interactions energy: -66.325
where: short stacking energy: -28.966
Base-Backbone interact. energy: -1.393
local terms energy: -35.705937
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -6.289
flat angles P-C4'-P energy: -5.738
tors. eta vs tors. theta energy: -8.265
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -101.705564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.705564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.717527 (E_RNA)
where:
Base-Base interactions energy: -68.718
where: short stacking energy: -27.076
Base-Backbone interact. energy: -0.618
local terms energy: -32.381549
where:
bonds (distance) C4'-P energy: -6.822
bonds (distance) P-C4' energy: -6.904
flat angles C4'-P-C4' energy: -8.002
flat angles P-C4'-P energy: -4.072
tors. eta vs tors. theta energy: -6.581
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: 6
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -101.403131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.403131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.403131 (E_RNA)
where:
Base-Base interactions energy: -66.982
where: short stacking energy: -29.155
Base-Backbone interact. energy: -0.280
local terms energy: -34.140627
where:
bonds (distance) C4'-P energy: -6.168
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -4.503
flat angles P-C4'-P energy: -6.904
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: 6, replica: 1
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -102.797716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.797716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.797716 (E_RNA)
where:
Base-Base interactions energy: -66.723
where: short stacking energy: -28.074
Base-Backbone interact. energy: -0.488
local terms energy: -35.587523
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -5.620
flat angles P-C4'-P energy: -5.587
tors. eta vs tors. theta energy: -8.423
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -100.071239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.071239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.126647 (E_RNA)
where:
Base-Base interactions energy: -69.282
where: short stacking energy: -27.179
Base-Backbone interact. energy: 0.039
local terms energy: -30.883422
where:
bonds (distance) C4'-P energy: -4.175
bonds (distance) P-C4' energy: -6.179
flat angles C4'-P-C4' energy: -7.388
flat angles P-C4'-P energy: -7.726
tors. eta vs tors. theta energy: -5.415
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -99.106793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.106793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.222977 (E_RNA)
where:
Base-Base interactions energy: -65.457
where: short stacking energy: -29.210
Base-Backbone interact. energy: -0.642
local terms energy: -33.123781
where:
bonds (distance) C4'-P energy: -8.549
bonds (distance) P-C4' energy: -4.329
flat angles C4'-P-C4' energy: -8.125
flat angles P-C4'-P energy: -4.039
tors. eta vs tors. theta energy: -8.081
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: 9, replica: 10
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -86.173696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.173696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.219801 (E_RNA)
where:
Base-Base interactions energy: -57.053
where: short stacking energy: -18.249
Base-Backbone interact. energy: -0.489
local terms energy: -28.677845
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.569
flat angles C4'-P-C4' energy: -7.022
flat angles P-C4'-P energy: -3.252
tors. eta vs tors. theta energy: -2.430
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: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -91.516844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.516844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.516844 (E_RNA)
where:
Base-Base interactions energy: -63.303
where: short stacking energy: -22.265
Base-Backbone interact. energy: -0.473
local terms energy: -27.741576
where:
bonds (distance) C4'-P energy: -5.300
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -4.481
flat angles P-C4'-P energy: -1.017
tors. eta vs tors. theta energy: -7.602
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -110.588949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.588949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.611786 (E_RNA)
where:
Base-Base interactions energy: -74.122
where: short stacking energy: -29.665
Base-Backbone interact. energy: -0.504
local terms energy: -35.985448
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -9.119
flat angles C4'-P-C4' energy: -6.817
flat angles P-C4'-P energy: -5.083
tors. eta vs tors. theta energy: -7.495
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -106.388780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.388780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.416044 (E_RNA)
where:
Base-Base interactions energy: -68.232
where: short stacking energy: -29.380
Base-Backbone interact. energy: -2.006
local terms energy: -36.177753
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -8.439
flat angles C4'-P-C4' energy: -8.059
flat angles P-C4'-P energy: -5.055
tors. eta vs tors. theta energy: -6.647
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -104.474685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.474685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.474777 (E_RNA)
where:
Base-Base interactions energy: -70.929
where: short stacking energy: -29.492
Base-Backbone interact. energy: -0.004
local terms energy: -33.541142
where:
bonds (distance) C4'-P energy: -6.806
bonds (distance) P-C4' energy: -5.962
flat angles C4'-P-C4' energy: -7.541
flat angles P-C4'-P energy: -4.171
tors. eta vs tors. theta energy: -9.062
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -108.671507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.671507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.671507 (E_RNA)
where:
Base-Base interactions energy: -69.829
where: short stacking energy: -30.657
Base-Backbone interact. energy: -1.060
local terms energy: -37.782669
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -5.391
flat angles P-C4'-P energy: -6.594
tors. eta vs tors. theta energy: -8.302
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -103.945330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.945330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.026890 (E_RNA)
where:
Base-Base interactions energy: -69.950
where: short stacking energy: -30.940
Base-Backbone interact. energy: -1.036
local terms energy: -33.040775
where:
bonds (distance) C4'-P energy: -5.510
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -4.390
tors. eta vs tors. theta energy: -6.271
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: 6, replica: 2
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -101.241721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.250969 (E_RNA)
where:
Base-Base interactions energy: -66.088
where: short stacking energy: -25.848
Base-Backbone interact. energy: -0.121
local terms energy: -35.041933
where:
bonds (distance) C4'-P energy: -6.976
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -5.489
flat angles P-C4'-P energy: -6.659
tors. eta vs tors. theta energy: -7.704
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -99.764314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.764314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.822895 (E_RNA)
where:
Base-Base interactions energy: -67.949
where: short stacking energy: -26.920
Base-Backbone interact. energy: -0.342
local terms energy: -31.531617
where:
bonds (distance) C4'-P energy: -6.487
bonds (distance) P-C4' energy: -6.352
flat angles C4'-P-C4' energy: -7.905
flat angles P-C4'-P energy: -3.517
tors. eta vs tors. theta energy: -7.271
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -98.971074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.971074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.971074 (E_RNA)
where:
Base-Base interactions energy: -70.067
where: short stacking energy: -31.439
Base-Backbone interact. energy: -1.907
local terms energy: -26.997094
where:
bonds (distance) C4'-P energy: -6.706
bonds (distance) P-C4' energy: -6.529
flat angles C4'-P-C4' energy: -3.418
flat angles P-C4'-P energy: -4.590
tors. eta vs tors. theta energy: -5.754
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -96.867146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.867146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.095830 (E_RNA)
where:
Base-Base interactions energy: -62.649
where: short stacking energy: -24.863
Base-Backbone interact. energy: -0.289
local terms energy: -34.158090
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -4.278
flat angles C4'-P-C4' energy: -6.510
flat angles P-C4'-P energy: -7.476
tors. eta vs tors. theta energy: -7.268
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -90.851506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.851506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.851506 (E_RNA)
where:
Base-Base interactions energy: -65.295
where: short stacking energy: -27.914
Base-Backbone interact. energy: -0.000
local terms energy: -25.556160
where:
bonds (distance) C4'-P energy: -5.816
bonds (distance) P-C4' energy: -4.576
flat angles C4'-P-C4' energy: -8.889
flat angles P-C4'-P energy: -1.053
tors. eta vs tors. theta energy: -5.222
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -103.920715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.920715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.961261 (E_RNA)
where:
Base-Base interactions energy: -69.327
where: short stacking energy: -26.711
Base-Backbone interact. energy: -0.050
local terms energy: -34.584427
where:
bonds (distance) C4'-P energy: -6.959
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -7.287
flat angles P-C4'-P energy: -3.550
tors. eta vs tors. theta energy: -8.129
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -108.261567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.261567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.263927 (E_RNA)
where:
Base-Base interactions energy: -71.071
where: short stacking energy: -28.287
Base-Backbone interact. energy: -0.091
local terms energy: -37.101188
where:
bonds (distance) C4'-P energy: -6.851
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.844
flat angles P-C4'-P energy: -3.364
tors. eta vs tors. theta energy: -8.693
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -104.490724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.490724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.517700 (E_RNA)
where:
Base-Base interactions energy: -70.949
where: short stacking energy: -30.114
Base-Backbone interact. energy: -1.337
local terms energy: -32.231309
where:
bonds (distance) C4'-P energy: -6.028
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -8.128
flat angles P-C4'-P energy: -3.977
tors. eta vs tors. theta energy: -5.884
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: 9
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -102.013651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.013651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.018950 (E_RNA)
where:
Base-Base interactions energy: -67.170
where: short stacking energy: -25.947
Base-Backbone interact. energy: -1.595
local terms energy: -33.253784
where:
bonds (distance) C4'-P energy: -6.190
bonds (distance) P-C4' energy: -7.075
flat angles C4'-P-C4' energy: -5.666
flat angles P-C4'-P energy: -6.378
tors. eta vs tors. theta energy: -7.945
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -105.298624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.298624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.377036 (E_RNA)
where:
Base-Base interactions energy: -70.083
where: short stacking energy: -30.762
Base-Backbone interact. energy: -1.582
local terms energy: -33.712389
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -6.613
flat angles C4'-P-C4' energy: -5.553
flat angles P-C4'-P energy: -5.531
tors. eta vs tors. theta energy: -7.451
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -101.569227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.569227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.614611 (E_RNA)
where:
Base-Base interactions energy: -69.350
where: short stacking energy: -24.598
Base-Backbone interact. energy: -0.005
local terms energy: -32.259604
where:
bonds (distance) C4'-P energy: -8.002
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -5.890
flat angles P-C4'-P energy: -2.306
tors. eta vs tors. theta energy: -8.020
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -99.678392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.678392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.970809 (E_RNA)
where:
Base-Base interactions energy: -69.285
where: short stacking energy: -27.785
Base-Backbone interact. energy: -0.578
local terms energy: -30.108215
where:
bonds (distance) C4'-P energy: -4.834
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -3.525
flat angles P-C4'-P energy: -5.223
tors. eta vs tors. theta energy: -7.864
Dist. restrs. and SS energy: 0.292 (S_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: 16
Temperature: 1.250000
Total energy: -95.299300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.299300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.299300 (E_RNA)
where:
Base-Base interactions energy: -66.810
where: short stacking energy: -24.058
Base-Backbone interact. energy: 2.251
local terms energy: -30.740205
where:
bonds (distance) C4'-P energy: -5.219
bonds (distance) P-C4' energy: -7.174
flat angles C4'-P-C4' energy: -6.607
flat angles P-C4'-P energy: -6.112
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: 9, replica: 5
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -82.889490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.889490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.403969 (E_RNA)
where:
Base-Base interactions energy: -56.922
where: short stacking energy: -23.691
Base-Backbone interact. energy: -0.002
local terms energy: -31.480087
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -7.805
flat angles C4'-P-C4' energy: -5.788
flat angles P-C4'-P energy: -3.861
tors. eta vs tors. theta energy: -6.306
Dist. restrs. and SS energy: 5.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -97.772743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.772743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.793119 (E_RNA)
where:
Base-Base interactions energy: -61.759
where: short stacking energy: -23.783
Base-Backbone interact. energy: -0.010
local terms energy: -36.024321
where:
bonds (distance) C4'-P energy: -7.493
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -7.597
flat angles P-C4'-P energy: -5.957
tors. eta vs tors. theta energy: -6.598
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -106.159933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.159933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.172327 (E_RNA)
where:
Base-Base interactions energy: -64.094
where: short stacking energy: -22.113
Base-Backbone interact. energy: -1.686
local terms energy: -40.392225
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -6.630
flat angles P-C4'-P energy: -7.892
tors. eta vs tors. theta energy: -7.524
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -106.511153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.511153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.511153 (E_RNA)
where:
Base-Base interactions energy: -69.915
where: short stacking energy: -26.449
Base-Backbone interact. energy: -0.087
local terms energy: -36.509683
where:
bonds (distance) C4'-P energy: -5.362
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -7.137
flat angles P-C4'-P energy: -6.691
tors. eta vs tors. theta energy: -8.658
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -106.654725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.654725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.679066 (E_RNA)
where:
Base-Base interactions energy: -66.245
where: short stacking energy: -27.712
Base-Backbone interact. energy: -0.732
local terms energy: -39.702056
where:
bonds (distance) C4'-P energy: -7.870
bonds (distance) P-C4' energy: -8.618
flat angles C4'-P-C4' energy: -9.601
flat angles P-C4'-P energy: -7.782
tors. eta vs tors. theta energy: -5.830
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -104.692915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.692915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.728651 (E_RNA)
where:
Base-Base interactions energy: -70.466
where: short stacking energy: -29.242
Base-Backbone interact. energy: -0.250
local terms energy: -34.012555
where:
bonds (distance) C4'-P energy: -5.709
bonds (distance) P-C4' energy: -8.091
flat angles C4'-P-C4' energy: -7.698
flat angles P-C4'-P energy: -5.389
tors. eta vs tors. theta energy: -7.127
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -97.071318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.071318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.071318 (E_RNA)
where:
Base-Base interactions energy: -65.145
where: short stacking energy: -29.241
Base-Backbone interact. energy: -0.041
local terms energy: -31.884633
where:
bonds (distance) C4'-P energy: -6.797
bonds (distance) P-C4' energy: -4.589
flat angles C4'-P-C4' energy: -8.469
flat angles P-C4'-P energy: -4.726
tors. eta vs tors. theta energy: -7.305
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -96.073960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.073960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.115368 (E_RNA)
where:
Base-Base interactions energy: -62.346
where: short stacking energy: -20.295
Base-Backbone interact. energy: -0.120
local terms energy: -33.649729
where:
bonds (distance) C4'-P energy: -7.340
bonds (distance) P-C4' energy: -9.821
flat angles C4'-P-C4' energy: -8.112
flat angles P-C4'-P energy: -3.287
tors. eta vs tors. theta energy: -5.090
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -96.181117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.181117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.273873 (E_RNA)
where:
Base-Base interactions energy: -60.301
where: short stacking energy: -20.973
Base-Backbone interact. energy: -1.041
local terms energy: -34.932083
where:
bonds (distance) C4'-P energy: -7.206
bonds (distance) P-C4' energy: -8.563
flat angles C4'-P-C4' energy: -8.551
flat angles P-C4'-P energy: -4.343
tors. eta vs tors. theta energy: -6.270
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -92.722409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.722409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.729323 (E_RNA)
where:
Base-Base interactions energy: -65.718
where: short stacking energy: -27.559
Base-Backbone interact. energy: -0.032
local terms energy: -26.979965
where:
bonds (distance) C4'-P energy: -3.896
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -6.656
flat angles P-C4'-P energy: -4.978
tors. eta vs tors. theta energy: -2.151
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -96.932649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.932649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.956841 (E_RNA)
where:
Base-Base interactions energy: -67.816
where: short stacking energy: -30.153
Base-Backbone interact. energy: -0.003
local terms energy: -29.137900
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -4.675
flat angles C4'-P-C4' energy: -7.941
flat angles P-C4'-P energy: -4.037
tors. eta vs tors. theta energy: -6.230
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: 3
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -91.003127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.003127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.020745 (E_RNA)
where:
Base-Base interactions energy: -62.997
where: short stacking energy: -21.888
Base-Backbone interact. energy: -0.347
local terms energy: -27.676525
where:
bonds (distance) C4'-P energy: -7.090
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -3.769
flat angles P-C4'-P energy: -3.377
tors. eta vs tors. theta energy: -4.350
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -107.143709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.143709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.221959 (E_RNA)
where:
Base-Base interactions energy: -70.157
where: short stacking energy: -28.569
Base-Backbone interact. energy: -1.460
local terms energy: -35.605478
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -5.886
flat angles P-C4'-P energy: -3.410
tors. eta vs tors. theta energy: -8.478
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: 2, replica: 4
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -110.165060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.165060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.165060 (E_RNA)
where:
Base-Base interactions energy: -71.285
where: short stacking energy: -29.228
Base-Backbone interact. energy: -1.181
local terms energy: -37.699256
where:
bonds (distance) C4'-P energy: -6.889
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -7.717
flat angles P-C4'-P energy: -6.789
tors. eta vs tors. theta energy: -8.978
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -103.643427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.643427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.667908 (E_RNA)
where:
Base-Base interactions energy: -70.838
where: short stacking energy: -26.014
Base-Backbone interact. energy: -0.002
local terms energy: -32.827365
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -8.027
flat angles C4'-P-C4' energy: -6.982
flat angles P-C4'-P energy: -4.389
tors. eta vs tors. theta energy: -4.997
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -103.129597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.129597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.181392 (E_RNA)
where:
Base-Base interactions energy: -69.777
where: short stacking energy: -27.804
Base-Backbone interact. energy: -0.010
local terms energy: -33.393487
where:
bonds (distance) C4'-P energy: -7.861
bonds (distance) P-C4' energy: -6.035
flat angles C4'-P-C4' energy: -5.985
flat angles P-C4'-P energy: -6.313
tors. eta vs tors. theta energy: -7.200
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -101.447282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.447282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.608740 (E_RNA)
where:
Base-Base interactions energy: -64.687
where: short stacking energy: -27.454
Base-Backbone interact. energy: -1.006
local terms energy: -35.916424
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -7.502
flat angles C4'-P-C4' energy: -8.786
flat angles P-C4'-P energy: -6.641
tors. eta vs tors. theta energy: -5.693
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -100.032153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.032153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.139396 (E_RNA)
where:
Base-Base interactions energy: -63.965
where: short stacking energy: -24.076
Base-Backbone interact. energy: -0.061
local terms energy: -36.113191
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -7.392
flat angles C4'-P-C4' energy: -9.363
flat angles P-C4'-P energy: -2.878
tors. eta vs tors. theta energy: -9.496
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -102.765370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.765370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.813937 (E_RNA)
where:
Base-Base interactions energy: -69.380
where: short stacking energy: -26.528
Base-Backbone interact. energy: -0.014
local terms energy: -33.420597
where:
bonds (distance) C4'-P energy: -6.371
bonds (distance) P-C4' energy: -7.752
flat angles C4'-P-C4' energy: -7.424
flat angles P-C4'-P energy: -3.204
tors. eta vs tors. theta energy: -8.669
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -95.480718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.480718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.524716 (E_RNA)
where:
Base-Base interactions energy: -64.228
where: short stacking energy: -23.506
Base-Backbone interact. energy: -0.037
local terms energy: -31.259629
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -7.315
flat angles C4'-P-C4' energy: -6.781
flat angles P-C4'-P energy: -1.905
tors. eta vs tors. theta energy: -7.112
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -90.658829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.658829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.785295 (E_RNA)
where:
Base-Base interactions energy: -61.418
where: short stacking energy: -24.925
Base-Backbone interact. energy: -0.301
local terms energy: -29.066750
where:
bonds (distance) C4'-P energy: -4.790
bonds (distance) P-C4' energy: -7.118
flat angles C4'-P-C4' energy: -7.521
flat angles P-C4'-P energy: -3.596
tors. eta vs tors. theta energy: -6.041
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -90.384388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.384388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.690126 (E_RNA)
where:
Base-Base interactions energy: -56.379
where: short stacking energy: -22.110
Base-Backbone interact. energy: -0.001
local terms energy: -34.310096
where:
bonds (distance) C4'-P energy: -5.663
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -7.999
flat angles P-C4'-P energy: -5.544
tors. eta vs tors. theta energy: -6.939
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: 1, replica: 7
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -108.067603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.067603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.146228 (E_RNA)
where:
Base-Base interactions energy: -68.444
where: short stacking energy: -28.210
Base-Backbone interact. energy: -0.788
local terms energy: -38.913550
where:
bonds (distance) C4'-P energy: -8.896
bonds (distance) P-C4' energy: -9.137
flat angles C4'-P-C4' energy: -7.147
flat angles P-C4'-P energy: -6.475
tors. eta vs tors. theta energy: -7.257
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: 2, replica: 2
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -102.090665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.090665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.137003 (E_RNA)
where:
Base-Base interactions energy: -67.718
where: short stacking energy: -26.323
Base-Backbone interact. energy: -0.048
local terms energy: -34.370395
where:
bonds (distance) C4'-P energy: -6.937
bonds (distance) P-C4' energy: -8.806
flat angles C4'-P-C4' energy: -6.160
flat angles P-C4'-P energy: -4.290
tors. eta vs tors. theta energy: -8.177
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -105.318880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.318880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.320075 (E_RNA)
where:
Base-Base interactions energy: -68.706
where: short stacking energy: -26.340
Base-Backbone interact. energy: -1.417
local terms energy: -35.196564
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -7.631
flat angles C4'-P-C4' energy: -5.734
flat angles P-C4'-P energy: -5.511
tors. eta vs tors. theta energy: -7.809
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -102.249208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.249208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.270037 (E_RNA)
where:
Base-Base interactions energy: -69.190
where: short stacking energy: -27.779
Base-Backbone interact. energy: -0.119
local terms energy: -32.961086
where:
bonds (distance) C4'-P energy: -5.419
bonds (distance) P-C4' energy: -8.812
flat angles C4'-P-C4' energy: -7.454
flat angles P-C4'-P energy: -4.891
tors. eta vs tors. theta energy: -6.385
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -101.922593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.922593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.970524 (E_RNA)
where:
Base-Base interactions energy: -69.752
where: short stacking energy: -30.187
Base-Backbone interact. energy: -0.007
local terms energy: -32.211878
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -8.031
flat angles P-C4'-P energy: -2.489
tors. eta vs tors. theta energy: -6.213
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: 5
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -99.807560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.807560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.807560 (E_RNA)
where:
Base-Base interactions energy: -70.329
where: short stacking energy: -28.814
Base-Backbone interact. energy: -0.280
local terms energy: -29.198940
where:
bonds (distance) C4'-P energy: -7.067
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -3.698
flat angles P-C4'-P energy: -3.582
tors. eta vs tors. theta energy: -7.526
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -94.752205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.752205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.761511 (E_RNA)
where:
Base-Base interactions energy: -60.830
where: short stacking energy: -22.332
Base-Backbone interact. energy: -0.497
local terms energy: -33.435322
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -9.069
flat angles C4'-P-C4' energy: -7.243
flat angles P-C4'-P energy: -3.955
tors. eta vs tors. theta energy: -5.526
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: 3
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -98.787957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.787957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.907086 (E_RNA)
where:
Base-Base interactions energy: -64.973
where: short stacking energy: -30.409
Base-Backbone interact. energy: -0.000
local terms energy: -33.933777
where:
bonds (distance) C4'-P energy: -7.340
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -7.738
flat angles P-C4'-P energy: -4.714
tors. eta vs tors. theta energy: -4.851
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: 8
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -97.670824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.670824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.759372 (E_RNA)
where:
Base-Base interactions energy: -66.249
where: short stacking energy: -27.976
Base-Backbone interact. energy: -1.283
local terms energy: -30.227981
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -5.668
flat angles C4'-P-C4' energy: -4.716
flat angles P-C4'-P energy: -6.332
tors. eta vs tors. theta energy: -5.897
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: 10, replica: 10
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -80.496597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.496597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.560707 (E_RNA)
where:
Base-Base interactions energy: -47.720
where: short stacking energy: -15.359
Base-Backbone interact. energy: -0.327
local terms energy: -32.514093
where:
bonds (distance) C4'-P energy: -6.230
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -8.161
flat angles P-C4'-P energy: -5.143
tors. eta vs tors. theta energy: -5.458
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: 2
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -107.655680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.655680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.670178 (E_RNA)
where:
Base-Base interactions energy: -70.992
where: short stacking energy: -29.897
Base-Backbone interact. energy: -0.429
local terms energy: -36.249191
where:
bonds (distance) C4'-P energy: -6.291
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -7.788
flat angles P-C4'-P energy: -5.494
tors. eta vs tors. theta energy: -8.018
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -107.812928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.812928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.812928 (E_RNA)
where:
Base-Base interactions energy: -71.210
where: short stacking energy: -29.567
Base-Backbone interact. energy: -0.427
local terms energy: -36.175975
where:
bonds (distance) C4'-P energy: -7.489
bonds (distance) P-C4' energy: -7.963
flat angles C4'-P-C4' energy: -6.410
flat angles P-C4'-P energy: -5.750
tors. eta vs tors. theta energy: -8.564
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -111.847480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.847480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.847480 (E_RNA)
where:
Base-Base interactions energy: -72.540
where: short stacking energy: -29.437
Base-Backbone interact. energy: -0.425
local terms energy: -38.882672
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -9.116
flat angles C4'-P-C4' energy: -7.826
flat angles P-C4'-P energy: -5.767
tors. eta vs tors. theta energy: -7.485
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -107.201098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.201098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.227812 (E_RNA)
where:
Base-Base interactions energy: -67.316
where: short stacking energy: -27.339
Base-Backbone interact. energy: -0.719
local terms energy: -39.193103
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.348
flat angles C4'-P-C4' energy: -8.856
flat angles P-C4'-P energy: -5.441
tors. eta vs tors. theta energy: -7.921
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -102.106133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.106133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.106133 (E_RNA)
where:
Base-Base interactions energy: -70.733
where: short stacking energy: -29.063
Base-Backbone interact. energy: -0.002
local terms energy: -31.371240
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -7.001
flat angles C4'-P-C4' energy: -6.306
flat angles P-C4'-P energy: -4.357
tors. eta vs tors. theta energy: -5.311
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -103.473353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.473353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.480123 (E_RNA)
where:
Base-Base interactions energy: -71.886
where: short stacking energy: -31.217
Base-Backbone interact. energy: -0.240
local terms energy: -31.353860
where:
bonds (distance) C4'-P energy: -5.192
bonds (distance) P-C4' energy: -8.563
flat angles C4'-P-C4' energy: -7.388
flat angles P-C4'-P energy: -3.601
tors. eta vs tors. theta energy: -6.610
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: 3
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -97.809921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.809921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.899458 (E_RNA)
where:
Base-Base interactions energy: -63.609
where: short stacking energy: -25.881
Base-Backbone interact. energy: -0.262
local terms energy: -34.028194
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -6.133
flat angles P-C4'-P energy: -5.476
tors. eta vs tors. theta energy: -6.362
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: 9
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -96.368724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.368724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.368724 (E_RNA)
where:
Base-Base interactions energy: -66.112
where: short stacking energy: -27.727
Base-Backbone interact. energy: -0.701
local terms energy: -29.555942
where:
bonds (distance) C4'-P energy: -5.100
bonds (distance) P-C4' energy: -5.367
flat angles C4'-P-C4' energy: -6.124
flat angles P-C4'-P energy: -5.059
tors. eta vs tors. theta energy: -7.906
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -100.713046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.713046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.722190 (E_RNA)
where:
Base-Base interactions energy: -69.318
where: short stacking energy: -29.862
Base-Backbone interact. energy: -0.044
local terms energy: -31.359713
where:
bonds (distance) C4'-P energy: -5.245
bonds (distance) P-C4' energy: -7.463
flat angles C4'-P-C4' energy: -7.406
flat angles P-C4'-P energy: -2.557
tors. eta vs tors. theta energy: -8.689
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -86.401925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.401925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.447394 (E_RNA)
where:
Base-Base interactions energy: -55.229
where: short stacking energy: -21.238
Base-Backbone interact. energy: -0.184
local terms energy: -31.034605
where:
bonds (distance) C4'-P energy: -7.630
bonds (distance) P-C4' energy: -6.876
flat angles C4'-P-C4' energy: -3.987
flat angles P-C4'-P energy: -6.278
tors. eta vs tors. theta energy: -6.263
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: 1, replica: 2
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -110.453120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.453120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.453120 (E_RNA)
where:
Base-Base interactions energy: -73.972
where: short stacking energy: -31.478
Base-Backbone interact. energy: -1.297
local terms energy: -35.183827
where:
bonds (distance) C4'-P energy: -6.504
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -6.099
flat angles P-C4'-P energy: -6.249
tors. eta vs tors. theta energy: -8.379
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -107.765688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.765688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.805459 (E_RNA)
where:
Base-Base interactions energy: -71.755
where: short stacking energy: -27.676
Base-Backbone interact. energy: -0.503
local terms energy: -35.547348
where:
bonds (distance) C4'-P energy: -6.797
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -6.886
flat angles P-C4'-P energy: -3.519
tors. eta vs tors. theta energy: -9.025
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: 7
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -104.993337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.993337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.993337 (E_RNA)
where:
Base-Base interactions energy: -69.375
where: short stacking energy: -28.749
Base-Backbone interact. energy: -0.926
local terms energy: -34.692393
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -6.812
flat angles C4'-P-C4' energy: -5.653
flat angles P-C4'-P energy: -6.373
tors. eta vs tors. theta energy: -7.806
Dist. restrs. and SS energy: 0.000 (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: 21
Temperature: 1.050000
Total energy: -102.825766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.825766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.839724 (E_RNA)
where:
Base-Base interactions energy: -67.499
where: short stacking energy: -28.199
Base-Backbone interact. energy: -1.191
local terms energy: -34.149284
where:
bonds (distance) C4'-P energy: -5.560
bonds (distance) P-C4' energy: -8.183
flat angles C4'-P-C4' energy: -6.667
flat angles P-C4'-P energy: -6.881
tors. eta vs tors. theta energy: -6.859
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: 4
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -104.714480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.714480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.960772 (E_RNA)
where:
Base-Base interactions energy: -67.955
where: short stacking energy: -28.281
Base-Backbone interact. energy: -1.025
local terms energy: -35.981214
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -8.879
flat angles C4'-P-C4' energy: -7.359
flat angles P-C4'-P energy: -5.151
tors. eta vs tors. theta energy: -6.738
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -101.603211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.603211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.603211 (E_RNA)
where:
Base-Base interactions energy: -67.379
where: short stacking energy: -28.866
Base-Backbone interact. energy: -0.003
local terms energy: -34.220990
where:
bonds (distance) C4'-P energy: -7.621
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -6.818
flat angles P-C4'-P energy: -4.787
tors. eta vs tors. theta energy: -6.982
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -94.851077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.851077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.851077 (E_RNA)
where:
Base-Base interactions energy: -65.857
where: short stacking energy: -26.361
Base-Backbone interact. energy: -0.106
local terms energy: -28.889058
where:
bonds (distance) C4'-P energy: -6.326
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -3.872
flat angles P-C4'-P energy: -6.425
tors. eta vs tors. theta energy: -3.886
Dist. restrs. and SS energy: 0.000 (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: 21
Temperature: 1.250000
Total energy: -99.224912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.224912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.224912 (E_RNA)
where:
Base-Base interactions energy: -67.690
where: short stacking energy: -28.184
Base-Backbone interact. energy: -0.012
local terms energy: -31.523101
where:
bonds (distance) C4'-P energy: -6.305
bonds (distance) P-C4' energy: -4.594
flat angles C4'-P-C4' energy: -8.640
flat angles P-C4'-P energy: -3.785
tors. eta vs tors. theta energy: -8.199
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -95.755081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.755081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.755081 (E_RNA)
where:
Base-Base interactions energy: -66.320
where: short stacking energy: -26.983
Base-Backbone interact. energy: -0.017
local terms energy: -29.418889
where:
bonds (distance) C4'-P energy: -6.256
bonds (distance) P-C4' energy: -6.309
flat angles C4'-P-C4' energy: -6.876
flat angles P-C4'-P energy: -3.978
tors. eta vs tors. theta energy: -6.000
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -94.912600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.912600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.912600 (E_RNA)
where:
Base-Base interactions energy: -62.640
where: short stacking energy: -18.918
Base-Backbone interact. energy: -0.935
local terms energy: -31.336645
where:
bonds (distance) C4'-P energy: -4.860
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -8.360
flat angles P-C4'-P energy: -3.266
tors. eta vs tors. theta energy: -5.953
Dist. restrs. and SS energy: -0.000 (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: 22
Temperature: 0.900000
Total energy: -107.931293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.931293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.982844 (E_RNA)
where:
Base-Base interactions energy: -68.491
where: short stacking energy: -29.346
Base-Backbone interact. energy: -1.870
local terms energy: -37.622246
where:
bonds (distance) C4'-P energy: -7.700
bonds (distance) P-C4' energy: -8.447
flat angles C4'-P-C4' energy: -8.941
flat angles P-C4'-P energy: -5.380
tors. eta vs tors. theta energy: -7.153
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: 2
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -108.063033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.063033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.065113 (E_RNA)
where:
Base-Base interactions energy: -71.117
where: short stacking energy: -30.298
Base-Backbone interact. energy: -0.406
local terms energy: -36.542475
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -8.087
flat angles C4'-P-C4' energy: -7.369
flat angles P-C4'-P energy: -4.761
tors. eta vs tors. theta energy: -8.274
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -107.558959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.558959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.570105 (E_RNA)
where:
Base-Base interactions energy: -70.707
where: short stacking energy: -30.945
Base-Backbone interact. energy: -0.258
local terms energy: -36.604760
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -7.525
flat angles P-C4'-P energy: -5.337
tors. eta vs tors. theta energy: -7.215
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -103.264785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.264785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.288163 (E_RNA)
where:
Base-Base interactions energy: -72.928
where: short stacking energy: -29.975
Base-Backbone interact. energy: -1.657
local terms energy: -28.702696
where:
bonds (distance) C4'-P energy: -5.059
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -4.137
flat angles P-C4'-P energy: -5.115
tors. eta vs tors. theta energy: -6.442
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: 4
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -102.204458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.204458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.204458 (E_RNA)
where:
Base-Base interactions energy: -65.069
where: short stacking energy: -25.925
Base-Backbone interact. energy: -0.002
local terms energy: -37.133721
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -9.031
flat angles C4'-P-C4' energy: -7.515
flat angles P-C4'-P energy: -4.481
tors. eta vs tors. theta energy: -8.333
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -100.204468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.204468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.264560 (E_RNA)
where:
Base-Base interactions energy: -63.698
where: short stacking energy: -27.266
Base-Backbone interact. energy: -0.059
local terms energy: -36.507459
where:
bonds (distance) C4'-P energy: -7.319
bonds (distance) P-C4' energy: -9.814
flat angles C4'-P-C4' energy: -7.107
flat angles P-C4'-P energy: -2.350
tors. eta vs tors. theta energy: -9.918
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: 10
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -97.120536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.120536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.168837 (E_RNA)
where:
Base-Base interactions energy: -63.796
where: short stacking energy: -25.397
Base-Backbone interact. energy: -0.011
local terms energy: -33.362472
where:
bonds (distance) C4'-P energy: -7.606
bonds (distance) P-C4' energy: -7.762
flat angles C4'-P-C4' energy: -6.235
flat angles P-C4'-P energy: -4.202
tors. eta vs tors. theta energy: -7.558
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -95.777635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.777635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.792492 (E_RNA)
where:
Base-Base interactions energy: -61.294
where: short stacking energy: -20.822
Base-Backbone interact. energy: -0.555
local terms energy: -33.943736
where:
bonds (distance) C4'-P energy: -7.795
bonds (distance) P-C4' energy: -8.118
flat angles C4'-P-C4' energy: -6.844
flat angles P-C4'-P energy: -5.659
tors. eta vs tors. theta energy: -5.528
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: 22
Temperature: 1.300000
Total energy: -95.403732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.403732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.433495 (E_RNA)
where:
Base-Base interactions energy: -65.975
where: short stacking energy: -27.391
Base-Backbone interact. energy: -1.570
local terms energy: -27.887847
where:
bonds (distance) C4'-P energy: -3.655
bonds (distance) P-C4' energy: -6.226
flat angles C4'-P-C4' energy: -5.553
flat angles P-C4'-P energy: -5.151
tors. eta vs tors. theta energy: -7.301
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: 8
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -83.370945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.370945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.385120 (E_RNA)
where:
Base-Base interactions energy: -57.405
where: short stacking energy: -27.524
Base-Backbone interact. energy: -0.006
local terms energy: -25.974131
where:
bonds (distance) C4'-P energy: -3.917
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -3.607
flat angles P-C4'-P energy: -5.780
tors. eta vs tors. theta energy: -4.978
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -107.522299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.522299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.522299 (E_RNA)
where:
Base-Base interactions energy: -72.749
where: short stacking energy: -29.930
Base-Backbone interact. energy: -0.459
local terms energy: -34.314684
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -7.628
flat angles C4'-P-C4' energy: -4.862
flat angles P-C4'-P energy: -4.238
tors. eta vs tors. theta energy: -9.378
Dist. restrs. and SS energy: 0.000 (S_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: 23
Temperature: 0.950000
Total energy: -106.261517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.261517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.306011 (E_RNA)
where:
Base-Base interactions energy: -68.774
where: short stacking energy: -27.262
Base-Backbone interact. energy: -0.000
local terms energy: -37.532069
where:
bonds (distance) C4'-P energy: -7.306
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.867
flat angles P-C4'-P energy: -5.429
tors. eta vs tors. theta energy: -8.297
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -103.943465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.943465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.943465 (E_RNA)
where:
Base-Base interactions energy: -68.997
where: short stacking energy: -28.014
Base-Backbone interact. energy: -0.209
local terms energy: -34.737399
where:
bonds (distance) C4'-P energy: -6.309
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -8.513
flat angles P-C4'-P energy: -3.094
tors. eta vs tors. theta energy: -7.264
Dist. restrs. and SS energy: -0.000 (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: 23
Temperature: 1.050000
Total energy: -103.849831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.849831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.849831 (E_RNA)
where:
Base-Base interactions energy: -70.070
where: short stacking energy: -29.204
Base-Backbone interact. energy: -1.432
local terms energy: -32.347715
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -7.323
flat angles C4'-P-C4' energy: -5.796
flat angles P-C4'-P energy: -6.154
tors. eta vs tors. theta energy: -6.667
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -96.097633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.097633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.231559 (E_RNA)
where:
Base-Base interactions energy: -64.765
where: short stacking energy: -25.075
Base-Backbone interact. energy: -0.101
local terms energy: -31.365228
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -7.233
flat angles P-C4'-P energy: -6.643
tors. eta vs tors. theta energy: -4.585
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: 6, replica: 10
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -103.808131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.808131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.912634 (E_RNA)
where:
Base-Base interactions energy: -67.729
where: short stacking energy: -25.734
Base-Backbone interact. energy: -0.120
local terms energy: -36.063471
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -7.173
flat angles P-C4'-P energy: -5.382
tors. eta vs tors. theta energy: -6.279
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -99.012544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.012544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.068699 (E_RNA)
where:
Base-Base interactions energy: -67.372
where: short stacking energy: -27.903
Base-Backbone interact. energy: -0.409
local terms energy: -31.287517
where:
bonds (distance) C4'-P energy: -2.473
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -6.927
flat angles P-C4'-P energy: -5.136
tors. eta vs tors. theta energy: -7.860
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -95.084121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.084121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.147248 (E_RNA)
where:
Base-Base interactions energy: -62.534
where: short stacking energy: -25.916
Base-Backbone interact. energy: 0.836
local terms energy: -33.449706
where:
bonds (distance) C4'-P energy: -7.182
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.056
flat angles P-C4'-P energy: -4.933
tors. eta vs tors. theta energy: -5.850
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -90.027409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.027409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.530187 (E_RNA)
where:
Base-Base interactions energy: -58.299
where: short stacking energy: -27.163
Base-Backbone interact. energy: -0.007
local terms energy: -33.223824
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -6.932
flat angles C4'-P-C4' energy: -6.910
flat angles P-C4'-P energy: -4.750
tors. eta vs tors. theta energy: -6.129
Dist. restrs. and SS energy: 1.503 (S_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: 23
Temperature: 1.350000
Total energy: -93.670316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.670316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.740946 (E_RNA)
where:
Base-Base interactions energy: -60.616
where: short stacking energy: -24.481
Base-Backbone interact. energy: -0.001
local terms energy: -33.123800
where:
bonds (distance) C4'-P energy: -8.032
bonds (distance) P-C4' energy: -4.514
flat angles C4'-P-C4' energy: -7.471
flat angles P-C4'-P energy: -4.095
tors. eta vs tors. theta energy: -9.012
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: 1, replica: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -109.174315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.174315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.269230 (E_RNA)
where:
Base-Base interactions energy: -73.115
where: short stacking energy: -31.846
Base-Backbone interact. energy: -0.961
local terms energy: -35.192806
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -6.829
flat angles P-C4'-P energy: -5.540
tors. eta vs tors. theta energy: -6.055
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -106.524716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.524716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.524716 (E_RNA)
where:
Base-Base interactions energy: -74.756
where: short stacking energy: -29.828
Base-Backbone interact. energy: -0.432
local terms energy: -31.336542
where:
bonds (distance) C4'-P energy: -4.864
bonds (distance) P-C4' energy: -8.256
flat angles C4'-P-C4' energy: -5.229
flat angles P-C4'-P energy: -4.906
tors. eta vs tors. theta energy: -8.081
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -103.465763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.465763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.465763 (E_RNA)
where:
Base-Base interactions energy: -72.261
where: short stacking energy: -29.515
Base-Backbone interact. energy: -0.692
local terms energy: -30.513363
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -5.048
flat angles P-C4'-P energy: -4.133
tors. eta vs tors. theta energy: -4.975
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -107.516055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.516055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.782375 (E_RNA)
where:
Base-Base interactions energy: -69.568
where: short stacking energy: -27.937
Base-Backbone interact. energy: -1.284
local terms energy: -36.930743
where:
bonds (distance) C4'-P energy: -7.323
bonds (distance) P-C4' energy: -6.181
flat angles C4'-P-C4' energy: -7.381
flat angles P-C4'-P energy: -6.255
tors. eta vs tors. theta energy: -9.792
Dist. restrs. and SS energy: 0.266 (S_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: 24
Temperature: 1.100000
Total energy: -98.962507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.962507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.980315 (E_RNA)
where:
Base-Base interactions energy: -66.890
where: short stacking energy: -29.123
Base-Backbone interact. energy: -0.725
local terms energy: -31.365901
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -6.833
flat angles C4'-P-C4' energy: -6.334
flat angles P-C4'-P energy: -5.203
tors. eta vs tors. theta energy: -5.925
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: 4
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -101.310232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.310232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.332223 (E_RNA)
where:
Base-Base interactions energy: -69.583
where: short stacking energy: -29.762
Base-Backbone interact. energy: 0.247
local terms energy: -31.996372
where:
bonds (distance) C4'-P energy: -6.069
bonds (distance) P-C4' energy: -5.894
flat angles C4'-P-C4' energy: -8.364
flat angles P-C4'-P energy: -4.295
tors. eta vs tors. theta energy: -7.374
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -99.409993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.409993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.460596 (E_RNA)
where:
Base-Base interactions energy: -63.087
where: short stacking energy: -25.891
Base-Backbone interact. energy: -0.817
local terms energy: -35.556489
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -5.346
flat angles C4'-P-C4' energy: -8.547
flat angles P-C4'-P energy: -5.074
tors. eta vs tors. theta energy: -8.639
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: 8, replica: 3
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -98.100020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.100020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.100020 (E_RNA)
where:
Base-Base interactions energy: -67.590
where: short stacking energy: -26.539
Base-Backbone interact. energy: -0.006
local terms energy: -30.504381
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -7.125
flat angles C4'-P-C4' energy: -5.124
flat angles P-C4'-P energy: -3.692
tors. eta vs tors. theta energy: -7.331
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: 9, replica: 1
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -96.018602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.018602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.171444 (E_RNA)
where:
Base-Base interactions energy: -64.763
where: short stacking energy: -27.254
Base-Backbone interact. energy: -0.490
local terms energy: -30.918461
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -4.254
flat angles P-C4'-P energy: -6.147
tors. eta vs tors. theta energy: -5.775
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -84.172230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.172230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.282589 (E_RNA)
where:
Base-Base interactions energy: -60.620
where: short stacking energy: -18.408
Base-Backbone interact. energy: -0.720
local terms energy: -22.943306
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -5.695
flat angles C4'-P-C4' energy: -6.228
flat angles P-C4'-P energy: -0.386
tors. eta vs tors. theta energy: -3.447
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: 1, replica: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -107.841204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.841204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.841204 (E_RNA)
where:
Base-Base interactions energy: -73.475
where: short stacking energy: -30.508
Base-Backbone interact. energy: -1.171
local terms energy: -33.194887
where:
bonds (distance) C4'-P energy: -6.135
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -8.032
flat angles P-C4'-P energy: -2.855
tors. eta vs tors. theta energy: -7.078
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: 2, replica: 2
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -106.940337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.940337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.940337 (E_RNA)
where:
Base-Base interactions energy: -68.100
where: short stacking energy: -27.598
Base-Backbone interact. energy: -0.042
local terms energy: -38.798857
where:
bonds (distance) C4'-P energy: -7.750
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.096
flat angles P-C4'-P energy: -5.499
tors. eta vs tors. theta energy: -8.876
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -107.827191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.827191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.827191 (E_RNA)
where:
Base-Base interactions energy: -69.954
where: short stacking energy: -28.814
Base-Backbone interact. energy: -0.304
local terms energy: -37.568717
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -8.960
flat angles P-C4'-P energy: -3.337
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: 4, replica: 10
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -106.315981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.315981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.360920 (E_RNA)
where:
Base-Base interactions energy: -75.286
where: short stacking energy: -30.508
Base-Backbone interact. energy: -1.904
local terms energy: -29.171275
where:
bonds (distance) C4'-P energy: -6.470
bonds (distance) P-C4' energy: -4.367
flat angles C4'-P-C4' energy: -5.378
flat angles P-C4'-P energy: -4.925
tors. eta vs tors. theta energy: -8.032
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: 5, replica: 5
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -105.749360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.749360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.767893 (E_RNA)
where:
Base-Base interactions energy: -64.110
where: short stacking energy: -30.796
Base-Backbone interact. energy: -1.348
local terms energy: -40.309764
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -8.270
flat angles P-C4'-P energy: -5.885
tors. eta vs tors. theta energy: -9.159
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -99.327442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.327442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.341643 (E_RNA)
where:
Base-Base interactions energy: -66.558
where: short stacking energy: -28.836
Base-Backbone interact. energy: -0.018
local terms energy: -32.765833
where:
bonds (distance) C4'-P energy: -6.433
bonds (distance) P-C4' energy: -6.879
flat angles C4'-P-C4' energy: -5.239
flat angles P-C4'-P energy: -4.764
tors. eta vs tors. theta energy: -9.451
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -91.826450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.826450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.831273 (E_RNA)
where:
Base-Base interactions energy: -56.700
where: short stacking energy: -19.527
Base-Backbone interact. energy: -0.115
local terms energy: -35.016678
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -7.227
flat angles C4'-P-C4' energy: -8.600
flat angles P-C4'-P energy: -5.562
tors. eta vs tors. theta energy: -5.650
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: 1
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -92.456704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.456704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.465100 (E_RNA)
where:
Base-Base interactions energy: -59.280
where: short stacking energy: -21.429
Base-Backbone interact. energy: -1.053
local terms energy: -32.132265
where:
bonds (distance) C4'-P energy: -6.863
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -5.768
flat angles P-C4'-P energy: -6.422
tors. eta vs tors. theta energy: -4.701
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: 3
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -90.453527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.453527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.453527 (E_RNA)
where:
Base-Base interactions energy: -60.697
where: short stacking energy: -23.134
Base-Backbone interact. energy: -0.511
local terms energy: -29.245910
where:
bonds (distance) C4'-P energy: -4.010
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -4.285
flat angles P-C4'-P energy: -5.969
tors. eta vs tors. theta energy: -5.686
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: 10, replica: 8
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -89.629907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.629907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.633540 (E_RNA)
where:
Base-Base interactions energy: -58.768
where: short stacking energy: -23.776
Base-Backbone interact. energy: -0.001
local terms energy: -30.864538
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -6.871
flat angles C4'-P-C4' energy: -8.922
flat angles P-C4'-P energy: -4.333
tors. eta vs tors. theta energy: -3.668
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -112.503792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.503792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.540206 (E_RNA)
where:
Base-Base interactions energy: -73.218
where: short stacking energy: -30.598
Base-Backbone interact. energy: -0.018
local terms energy: -39.304490
where:
bonds (distance) C4'-P energy: -8.420
bonds (distance) P-C4' energy: -7.995
flat angles C4'-P-C4' energy: -8.152
flat angles P-C4'-P energy: -5.974
tors. eta vs tors. theta energy: -8.763
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: 2
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -107.368786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.368786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.368786 (E_RNA)
where:
Base-Base interactions energy: -72.949
where: short stacking energy: -30.627
Base-Backbone interact. energy: -0.614
local terms energy: -33.806200
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -7.852
flat angles C4'-P-C4' energy: -6.104
flat angles P-C4'-P energy: -3.947
tors. eta vs tors. theta energy: -7.907
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -101.311609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.311609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.335092 (E_RNA)
where:
Base-Base interactions energy: -64.741
where: short stacking energy: -30.300
Base-Backbone interact. energy: -0.015
local terms energy: -36.579195
where:
bonds (distance) C4'-P energy: -7.037
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -8.413
flat angles P-C4'-P energy: -5.952
tors. eta vs tors. theta energy: -7.419
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -102.433626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.433626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.433626 (E_RNA)
where:
Base-Base interactions energy: -65.172
where: short stacking energy: -24.959
Base-Backbone interact. energy: -0.149
local terms energy: -37.112088
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -7.792
flat angles P-C4'-P energy: -6.437
tors. eta vs tors. theta energy: -5.716
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -102.948552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.948552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.989300 (E_RNA)
where:
Base-Base interactions energy: -65.036
where: short stacking energy: -25.884
Base-Backbone interact. energy: -0.910
local terms energy: -37.043256
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -7.305
flat angles C4'-P-C4' energy: -7.701
flat angles P-C4'-P energy: -5.366
tors. eta vs tors. theta energy: -8.045
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: 5
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -99.883104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.883104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.903622 (E_RNA)
where:
Base-Base interactions energy: -65.304
where: short stacking energy: -23.981
Base-Backbone interact. energy: -0.001
local terms energy: -34.598391
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -7.484
flat angles C4'-P-C4' energy: -8.741
flat angles P-C4'-P energy: -5.573
tors. eta vs tors. theta energy: -5.452
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: 26
Temperature: 1.200000
Total energy: -93.273242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.273242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.353117 (E_RNA)
where:
Base-Base interactions energy: -61.897
where: short stacking energy: -20.893
Base-Backbone interact. energy: 0.800
local terms energy: -32.255964
where:
bonds (distance) C4'-P energy: -6.477
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -6.612
flat angles P-C4'-P energy: -5.713
tors. eta vs tors. theta energy: -5.412
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -90.483890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.483890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.928851 (E_RNA)
where:
Base-Base interactions energy: -58.498
where: short stacking energy: -23.284
Base-Backbone interact. energy: -0.010
local terms energy: -32.420002
where:
bonds (distance) C4'-P energy: -5.874
bonds (distance) P-C4' energy: -8.271
flat angles C4'-P-C4' energy: -7.616
flat angles P-C4'-P energy: -4.832
tors. eta vs tors. theta energy: -5.828
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -93.002701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.002701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.002701 (E_RNA)
where:
Base-Base interactions energy: -59.224
where: short stacking energy: -24.791
Base-Backbone interact. energy: -0.068
local terms energy: -33.710993
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -6.941
flat angles P-C4'-P energy: -2.864
tors. eta vs tors. theta energy: -7.233
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -99.604330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.604330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.604330 (E_RNA)
where:
Base-Base interactions energy: -68.154
where: short stacking energy: -29.778
Base-Backbone interact. energy: -0.000
local terms energy: -31.449713
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -8.336
flat angles C4'-P-C4' energy: -4.087
flat angles P-C4'-P energy: -2.967
tors. eta vs tors. theta energy: -8.464
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -111.341467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.341467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.341467 (E_RNA)
where:
Base-Base interactions energy: -73.151
where: short stacking energy: -29.891
Base-Backbone interact. energy: -1.949
local terms energy: -36.241726
where:
bonds (distance) C4'-P energy: -8.234
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -7.016
flat angles P-C4'-P energy: -3.511
tors. eta vs tors. theta energy: -8.678
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -107.591276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.591276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.613363 (E_RNA)
where:
Base-Base interactions energy: -71.898
where: short stacking energy: -29.156
Base-Backbone interact. energy: -0.020
local terms energy: -35.695326
where:
bonds (distance) C4'-P energy: -6.947
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -5.842
flat angles P-C4'-P energy: -5.632
tors. eta vs tors. theta energy: -7.697
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: 27
Temperature: 1.000000
Total energy: -106.538413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.538413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.538413 (E_RNA)
where:
Base-Base interactions energy: -67.717
where: short stacking energy: -27.381
Base-Backbone interact. energy: -1.572
local terms energy: -37.249066
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -8.546
flat angles P-C4'-P energy: -4.642
tors. eta vs tors. theta energy: -8.076
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -106.981079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.981079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.981079 (E_RNA)
where:
Base-Base interactions energy: -69.939
where: short stacking energy: -31.639
Base-Backbone interact. energy: -1.972
local terms energy: -35.069683
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -5.985
flat angles C4'-P-C4' energy: -8.262
flat angles P-C4'-P energy: -4.935
tors. eta vs tors. theta energy: -7.741
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -99.204508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.204508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.245281 (E_RNA)
where:
Base-Base interactions energy: -61.919
where: short stacking energy: -20.119
Base-Backbone interact. energy: -0.364
local terms energy: -36.962711
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.330
flat angles C4'-P-C4' energy: -6.337
flat angles P-C4'-P energy: -5.747
tors. eta vs tors. theta energy: -8.046
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: 1
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -102.384593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.384593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.384593 (E_RNA)
where:
Base-Base interactions energy: -71.186
where: short stacking energy: -27.204
Base-Backbone interact. energy: -0.080
local terms energy: -31.118866
where:
bonds (distance) C4'-P energy: -5.130
bonds (distance) P-C4' energy: -6.839
flat angles C4'-P-C4' energy: -7.489
flat angles P-C4'-P energy: -3.198
tors. eta vs tors. theta energy: -8.462
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -94.662648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.662648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.662648 (E_RNA)
where:
Base-Base interactions energy: -63.934
where: short stacking energy: -28.186
Base-Backbone interact. energy: -0.799
local terms energy: -29.929687
where:
bonds (distance) C4'-P energy: -4.292
bonds (distance) P-C4' energy: -7.818
flat angles C4'-P-C4' energy: -6.038
flat angles P-C4'-P energy: -4.841
tors. eta vs tors. theta energy: -6.940
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -103.687762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.687762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.706933 (E_RNA)
where:
Base-Base interactions energy: -68.861
where: short stacking energy: -28.282
Base-Backbone interact. energy: -0.974
local terms energy: -33.871512
where:
bonds (distance) C4'-P energy: -7.099
bonds (distance) P-C4' energy: -7.563
flat angles C4'-P-C4' energy: -7.499
flat angles P-C4'-P energy: -5.708
tors. eta vs tors. theta energy: -6.003
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -95.263795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.263795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.291004 (E_RNA)
where:
Base-Base interactions energy: -63.802
where: short stacking energy: -27.149
Base-Backbone interact. energy: -0.769
local terms energy: -30.719701
where:
bonds (distance) C4'-P energy: -8.698
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -5.446
flat angles P-C4'-P energy: -2.510
tors. eta vs tors. theta energy: -5.920
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: 3
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -93.155865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.155865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.227512 (E_RNA)
where:
Base-Base interactions energy: -61.329
where: short stacking energy: -27.307
Base-Backbone interact. energy: 0.257
local terms energy: -32.155713
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -5.542
flat angles C4'-P-C4' energy: -6.605
flat angles P-C4'-P energy: -5.053
tors. eta vs tors. theta energy: -7.422
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: 1, replica: 2
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -107.834165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.834165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.865179 (E_RNA)
where:
Base-Base interactions energy: -69.701
where: short stacking energy: -26.476
Base-Backbone interact. energy: -1.584
local terms energy: -36.580126
where:
bonds (distance) C4'-P energy: -6.850
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.801
flat angles P-C4'-P energy: -3.467
tors. eta vs tors. theta energy: -8.567
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -106.408458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.408458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.408458 (E_RNA)
where:
Base-Base interactions energy: -71.361
where: short stacking energy: -29.226
Base-Backbone interact. energy: -0.001
local terms energy: -35.046635
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -7.591
flat angles C4'-P-C4' energy: -6.480
flat angles P-C4'-P energy: -4.140
tors. eta vs tors. theta energy: -8.884
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -103.086034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.086034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.086034 (E_RNA)
where:
Base-Base interactions energy: -67.821
where: short stacking energy: -29.928
Base-Backbone interact. energy: -0.503
local terms energy: -34.761899
where:
bonds (distance) C4'-P energy: -7.190
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -8.063
flat angles P-C4'-P energy: -4.401
tors. eta vs tors. theta energy: -5.816
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -99.403850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.403850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.495776 (E_RNA)
where:
Base-Base interactions energy: -63.768
where: short stacking energy: -26.685
Base-Backbone interact. energy: -0.002
local terms energy: -35.726184
where:
bonds (distance) C4'-P energy: -6.966
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -6.989
flat angles P-C4'-P energy: -5.505
tors. eta vs tors. theta energy: -6.913
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -100.534154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.534154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.534154 (E_RNA)
where:
Base-Base interactions energy: -64.496
where: short stacking energy: -28.402
Base-Backbone interact. energy: -0.722
local terms energy: -35.316125
where:
bonds (distance) C4'-P energy: -8.077
bonds (distance) P-C4' energy: -5.342
flat angles C4'-P-C4' energy: -6.840
flat angles P-C4'-P energy: -5.995
tors. eta vs tors. theta energy: -9.062
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -97.369784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.369784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.378738 (E_RNA)
where:
Base-Base interactions energy: -71.176
where: short stacking energy: -30.313
Base-Backbone interact. energy: 0.189
local terms energy: -26.391750
where:
bonds (distance) C4'-P energy: -3.036
bonds (distance) P-C4' energy: -4.815
flat angles C4'-P-C4' energy: -6.069
flat angles P-C4'-P energy: -5.431
tors. eta vs tors. theta energy: -7.040
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -98.383914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.383914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.412508 (E_RNA)
where:
Base-Base interactions energy: -64.384
where: short stacking energy: -23.341
Base-Backbone interact. energy: -0.604
local terms energy: -33.424512
where:
bonds (distance) C4'-P energy: -6.736
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.898
flat angles P-C4'-P energy: -2.260
tors. eta vs tors. theta energy: -8.444
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: 28
Temperature: 1.250000
Total energy: -93.813160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.813160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.914001 (E_RNA)
where:
Base-Base interactions energy: -61.121
where: short stacking energy: -25.739
Base-Backbone interact. energy: -0.895
local terms energy: -31.898575
where:
bonds (distance) C4'-P energy: -5.378
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -7.669
flat angles P-C4'-P energy: -5.597
tors. eta vs tors. theta energy: -4.429
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -99.605860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.605860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.626767 (E_RNA)
where:
Base-Base interactions energy: -67.424
where: short stacking energy: -27.481
Base-Backbone interact. energy: -0.535
local terms energy: -31.667511
where:
bonds (distance) C4'-P energy: -5.340
bonds (distance) P-C4' energy: -5.406
flat angles C4'-P-C4' energy: -6.608
flat angles P-C4'-P energy: -6.667
tors. eta vs tors. theta energy: -7.647
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -96.761416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.761416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.761416 (E_RNA)
where:
Base-Base interactions energy: -60.866
where: short stacking energy: -24.433
Base-Backbone interact. energy: -0.015
local terms energy: -35.880595
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -7.469
flat angles P-C4'-P energy: -3.863
tors. eta vs tors. theta energy: -8.175
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -107.524457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.524457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.524457 (E_RNA)
where:
Base-Base interactions energy: -71.379
where: short stacking energy: -26.810
Base-Backbone interact. energy: -0.109
local terms energy: -36.036348
where:
bonds (distance) C4'-P energy: -7.451
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.368
flat angles P-C4'-P energy: -2.986
tors. eta vs tors. theta energy: -9.651
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -109.767917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.767917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.767917 (E_RNA)
where:
Base-Base interactions energy: -70.863
where: short stacking energy: -26.945
Base-Backbone interact. energy: -0.062
local terms energy: -38.843057
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -7.181
flat angles P-C4'-P energy: -4.679
tors. eta vs tors. theta energy: -9.249
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -107.970064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.970064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.970064 (E_RNA)
where:
Base-Base interactions energy: -72.712
where: short stacking energy: -27.788
Base-Backbone interact. energy: -0.046
local terms energy: -35.212152
where:
bonds (distance) C4'-P energy: -8.371
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -6.976
flat angles P-C4'-P energy: -2.925
tors. eta vs tors. theta energy: -9.608
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: 4, replica: 1
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -105.108999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.108999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.108999 (E_RNA)
where:
Base-Base interactions energy: -68.986
where: short stacking energy: -28.267
Base-Backbone interact. energy: -1.469
local terms energy: -34.654706
where:
bonds (distance) C4'-P energy: -6.462
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -9.263
flat angles P-C4'-P energy: -4.984
tors. eta vs tors. theta energy: -5.352
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -106.198442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.198442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.198442 (E_RNA)
where:
Base-Base interactions energy: -69.975
where: short stacking energy: -31.192
Base-Backbone interact. energy: -0.519
local terms energy: -35.704280
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -6.423
flat angles C4'-P-C4' energy: -7.170
flat angles P-C4'-P energy: -5.276
tors. eta vs tors. theta energy: -8.785
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -93.164686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.164686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.216094 (E_RNA)
where:
Base-Base interactions energy: -60.200
where: short stacking energy: -20.251
Base-Backbone interact. energy: -0.853
local terms energy: -32.162676
where:
bonds (distance) C4'-P energy: -5.672
bonds (distance) P-C4' energy: -6.357
flat angles C4'-P-C4' energy: -8.118
flat angles P-C4'-P energy: -4.211
tors. eta vs tors. theta energy: -7.805
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: 7, replica: 10
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -95.138141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.138141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.171801 (E_RNA)
where:
Base-Base interactions energy: -63.979
where: short stacking energy: -29.191
Base-Backbone interact. energy: -0.144
local terms energy: -31.048436
where:
bonds (distance) C4'-P energy: -4.492
bonds (distance) P-C4' energy: -6.220
flat angles C4'-P-C4' energy: -8.017
flat angles P-C4'-P energy: -2.771
tors. eta vs tors. theta energy: -9.548
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -97.116642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.116642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.149627 (E_RNA)
where:
Base-Base interactions energy: -63.426
where: short stacking energy: -23.620
Base-Backbone interact. energy: -0.506
local terms energy: -33.217826
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -8.091
flat angles C4'-P-C4' energy: -7.125
flat angles P-C4'-P energy: -4.591
tors. eta vs tors. theta energy: -5.674
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: 5
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -86.552092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.552092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.552092 (E_RNA)
where:
Base-Base interactions energy: -58.213
where: short stacking energy: -22.161
Base-Backbone interact. energy: -0.010
local terms energy: -28.328746
where:
bonds (distance) C4'-P energy: -5.282
bonds (distance) P-C4' energy: -4.992
flat angles C4'-P-C4' energy: -7.711
flat angles P-C4'-P energy: -3.864
tors. eta vs tors. theta energy: -6.480
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -89.070572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.070572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.103583 (E_RNA)
where:
Base-Base interactions energy: -63.085
where: short stacking energy: -23.919
Base-Backbone interact. energy: -0.002
local terms energy: -26.015865
where:
bonds (distance) C4'-P energy: -5.374
bonds (distance) P-C4' energy: -6.334
flat angles C4'-P-C4' energy: -3.142
flat angles P-C4'-P energy: -4.347
tors. eta vs tors. theta energy: -6.820
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -109.344128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.344128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.481393 (E_RNA)
where:
Base-Base interactions energy: -71.491
where: short stacking energy: -29.484
Base-Backbone interact. energy: -1.272
local terms energy: -36.718563
where:
bonds (distance) C4'-P energy: -6.442
bonds (distance) P-C4' energy: -7.836
flat angles C4'-P-C4' energy: -7.428
flat angles P-C4'-P energy: -5.577
tors. eta vs tors. theta energy: -9.436
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -109.385364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.385364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.385364 (E_RNA)
where:
Base-Base interactions energy: -73.358
where: short stacking energy: -28.890
Base-Backbone interact. energy: -0.170
local terms energy: -35.857236
where:
bonds (distance) C4'-P energy: -7.000
bonds (distance) P-C4' energy: -7.606
flat angles C4'-P-C4' energy: -8.746
flat angles P-C4'-P energy: -3.437
tors. eta vs tors. theta energy: -9.068
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -107.394615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.394615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.416435 (E_RNA)
where:
Base-Base interactions energy: -70.230
where: short stacking energy: -27.755
Base-Backbone interact. energy: -0.257
local terms energy: -36.929695
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -6.674
flat angles P-C4'-P energy: -5.745
tors. eta vs tors. theta energy: -8.108
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: 1
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -102.262530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.262530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.280909 (E_RNA)
where:
Base-Base interactions energy: -66.812
where: short stacking energy: -26.457
Base-Backbone interact. energy: -0.726
local terms energy: -34.742580
where:
bonds (distance) C4'-P energy: -7.605
bonds (distance) P-C4' energy: -7.280
flat angles C4'-P-C4' energy: -8.833
flat angles P-C4'-P energy: -2.988
tors. eta vs tors. theta energy: -8.037
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: 30
Temperature: 1.100000
Total energy: -101.214680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.214680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.282530 (E_RNA)
where:
Base-Base interactions energy: -64.435
where: short stacking energy: -26.650
Base-Backbone interact. energy: -1.007
local terms energy: -35.841303
where:
bonds (distance) C4'-P energy: -6.362
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -6.274
flat angles P-C4'-P energy: -8.204
tors. eta vs tors. theta energy: -6.858
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -99.848352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.848352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.001139 (E_RNA)
where:
Base-Base interactions energy: -62.610
where: short stacking energy: -23.713
Base-Backbone interact. energy: -0.215
local terms energy: -37.176428
where:
bonds (distance) C4'-P energy: -6.354
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -7.906
flat angles P-C4'-P energy: -6.605
tors. eta vs tors. theta energy: -7.485
Dist. restrs. and SS energy: 0.153 (S_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: 30
Temperature: 1.200000
Total energy: -97.673976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.673976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.763260 (E_RNA)
where:
Base-Base interactions energy: -63.319
where: short stacking energy: -29.531
Base-Backbone interact. energy: -0.916
local terms energy: -33.528014
where:
bonds (distance) C4'-P energy: -5.484
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -7.692
flat angles P-C4'-P energy: -4.031
tors. eta vs tors. theta energy: -8.106
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: 8, replica: 3
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -85.314643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.314643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.969336 (E_RNA)
where:
Base-Base interactions energy: -57.773
where: short stacking energy: -24.124
Base-Backbone interact. energy: -0.083
local terms energy: -28.114197
where:
bonds (distance) C4'-P energy: -5.411
bonds (distance) P-C4' energy: -5.673
flat angles C4'-P-C4' energy: -7.683
flat angles P-C4'-P energy: -3.498
tors. eta vs tors. theta energy: -5.849
Dist. restrs. and SS energy: 0.655 (S_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: 30
Temperature: 1.300000
Total energy: -91.151553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.151553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.367115 (E_RNA)
where:
Base-Base interactions energy: -58.189
where: short stacking energy: -23.543
Base-Backbone interact. energy: -1.043
local terms energy: -32.134889
where:
bonds (distance) C4'-P energy: -6.421
bonds (distance) P-C4' energy: -8.342
flat angles C4'-P-C4' energy: -8.464
flat angles P-C4'-P energy: -4.216
tors. eta vs tors. theta energy: -4.692
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: 10, replica: 4
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -92.061573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.061573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.088551 (E_RNA)
where:
Base-Base interactions energy: -66.200
where: short stacking energy: -27.192
Base-Backbone interact. energy: -0.740
local terms energy: -25.148894
where:
bonds (distance) C4'-P energy: -6.780
bonds (distance) P-C4' energy: -6.802
flat angles C4'-P-C4' energy: -1.482
flat angles P-C4'-P energy: -1.927
tors. eta vs tors. theta energy: -8.157
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -110.736690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.736690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.736690 (E_RNA)
where:
Base-Base interactions energy: -72.374
where: short stacking energy: -30.924
Base-Backbone interact. energy: -1.862
local terms energy: -36.500955
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -8.837
flat angles C4'-P-C4' energy: -5.000
flat angles P-C4'-P energy: -4.708
tors. eta vs tors. theta energy: -9.444
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -106.757178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.757178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.758458 (E_RNA)
where:
Base-Base interactions energy: -70.916
where: short stacking energy: -30.211
Base-Backbone interact. energy: -1.032
local terms energy: -34.809626
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -8.023
flat angles C4'-P-C4' energy: -6.786
flat angles P-C4'-P energy: -6.972
tors. eta vs tors. theta energy: -5.113
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: 6
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -106.486860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.486860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.536765 (E_RNA)
where:
Base-Base interactions energy: -68.511
where: short stacking energy: -27.319
Base-Backbone interact. energy: -1.287
local terms energy: -36.739651
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -8.355
flat angles C4'-P-C4' energy: -5.301
flat angles P-C4'-P energy: -6.120
tors. eta vs tors. theta energy: -8.035
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -101.451157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.451157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.476016 (E_RNA)
where:
Base-Base interactions energy: -68.639
where: short stacking energy: -29.341
Base-Backbone interact. energy: -0.205
local terms energy: -32.632693
where:
bonds (distance) C4'-P energy: -5.476
bonds (distance) P-C4' energy: -6.051
flat angles C4'-P-C4' energy: -8.665
flat angles P-C4'-P energy: -5.887
tors. eta vs tors. theta energy: -6.553
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -102.696945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.696945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.696945 (E_RNA)
where:
Base-Base interactions energy: -65.833
where: short stacking energy: -29.374
Base-Backbone interact. energy: -0.008
local terms energy: -36.856366
where:
bonds (distance) C4'-P energy: -7.799
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -7.307
flat angles P-C4'-P energy: -5.004
tors. eta vs tors. theta energy: -9.414
Dist. restrs. and SS energy: 0.000 (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: 31
Temperature: 1.150000
Total energy: -100.108458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.108458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.108458 (E_RNA)
where:
Base-Base interactions energy: -63.739
where: short stacking energy: -23.307
Base-Backbone interact. energy: -0.284
local terms energy: -36.085771
where:
bonds (distance) C4'-P energy: -5.600
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -8.867
flat angles P-C4'-P energy: -6.356
tors. eta vs tors. theta energy: -7.993
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -97.291303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.291303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.307734 (E_RNA)
where:
Base-Base interactions energy: -59.731
where: short stacking energy: -23.237
Base-Backbone interact. energy: -2.532
local terms energy: -35.044508
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -6.532
flat angles C4'-P-C4' energy: -7.086
flat angles P-C4'-P energy: -7.121
tors. eta vs tors. theta energy: -6.559
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: 5
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -94.715978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.715978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.719788 (E_RNA)
where:
Base-Base interactions energy: -62.210
where: short stacking energy: -24.046
Base-Backbone interact. energy: -0.326
local terms energy: -32.183016
where:
bonds (distance) C4'-P energy: -6.959
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -7.393
flat angles P-C4'-P energy: -1.463
tors. eta vs tors. theta energy: -6.794
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: 3
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -82.026645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.026645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.059678 (E_RNA)
where:
Base-Base interactions energy: -54.624
where: short stacking energy: -25.618
Base-Backbone interact. energy: -0.003
local terms energy: -29.433000
where:
bonds (distance) C4'-P energy: -5.849
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -7.971
flat angles P-C4'-P energy: -4.698
tors. eta vs tors. theta energy: -2.901
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -86.937652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.937652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.032024 (E_RNA)
where:
Base-Base interactions energy: -58.520
where: short stacking energy: -24.752
Base-Backbone interact. energy: -0.621
local terms energy: -27.891126
where:
bonds (distance) C4'-P energy: -5.171
bonds (distance) P-C4' energy: -6.913
flat angles C4'-P-C4' energy: -6.196
flat angles P-C4'-P energy: -5.009
tors. eta vs tors. theta energy: -4.602
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: 2
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -108.014982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.014982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.074434 (E_RNA)
where:
Base-Base interactions energy: -67.848
where: short stacking energy: -28.822
Base-Backbone interact. energy: -1.722
local terms energy: -38.503929
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -7.613
flat angles P-C4'-P energy: -5.206
tors. eta vs tors. theta energy: -8.984
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -105.097814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.097814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.097814 (E_RNA)
where:
Base-Base interactions energy: -70.802
where: short stacking energy: -29.131
Base-Backbone interact. energy: -0.710
local terms energy: -33.585789
where:
bonds (distance) C4'-P energy: -6.263
bonds (distance) P-C4' energy: -8.879
flat angles C4'-P-C4' energy: -7.824
flat angles P-C4'-P energy: -6.033
tors. eta vs tors. theta energy: -4.587
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -106.166003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.166003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.217065 (E_RNA)
where:
Base-Base interactions energy: -69.995
where: short stacking energy: -30.582
Base-Backbone interact. energy: -1.076
local terms energy: -35.146055
where:
bonds (distance) C4'-P energy: -6.706
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -7.895
flat angles P-C4'-P energy: -5.703
tors. eta vs tors. theta energy: -6.435
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: 4, replica: 6
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -103.762498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.762498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.776075 (E_RNA)
where:
Base-Base interactions energy: -65.261
where: short stacking energy: -26.753
Base-Backbone interact. energy: -0.978
local terms energy: -37.537027
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.563
flat angles P-C4'-P energy: -5.421
tors. eta vs tors. theta energy: -7.856
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: 1
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -104.702633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.702633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.989820 (E_RNA)
where:
Base-Base interactions energy: -69.583
where: short stacking energy: -30.115
Base-Backbone interact. energy: -0.204
local terms energy: -35.202919
where:
bonds (distance) C4'-P energy: -6.831
bonds (distance) P-C4' energy: -6.950
flat angles C4'-P-C4' energy: -8.546
flat angles P-C4'-P energy: -4.883
tors. eta vs tors. theta energy: -7.993
Dist. restrs. and SS energy: 0.287 (S_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: 32
Temperature: 1.150000
Total energy: -102.393681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.393681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.617414 (E_RNA)
where:
Base-Base interactions energy: -68.453
where: short stacking energy: -29.516
Base-Backbone interact. energy: -0.540
local terms energy: -33.624904
where:
bonds (distance) C4'-P energy: -5.075
bonds (distance) P-C4' energy: -8.357
flat angles C4'-P-C4' energy: -7.975
flat angles P-C4'-P energy: -4.171
tors. eta vs tors. theta energy: -8.046
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: 7, replica: 5
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -98.397620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.397620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.484168 (E_RNA)
where:
Base-Base interactions energy: -66.094
where: short stacking energy: -26.676
Base-Backbone interact. energy: -0.269
local terms energy: -32.120979
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -8.414
flat angles C4'-P-C4' energy: -5.887
flat angles P-C4'-P energy: -1.194
tors. eta vs tors. theta energy: -7.936
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: 8, replica: 7
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -93.203336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.203336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.203336 (E_RNA)
where:
Base-Base interactions energy: -63.030
where: short stacking energy: -22.812
Base-Backbone interact. energy: -0.071
local terms energy: -30.102287
where:
bonds (distance) C4'-P energy: -6.504
bonds (distance) P-C4' energy: -5.505
flat angles C4'-P-C4' energy: -8.776
flat angles P-C4'-P energy: -3.801
tors. eta vs tors. theta energy: -5.516
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -101.205611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.205611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.228161 (E_RNA)
where:
Base-Base interactions energy: -66.667
where: short stacking energy: -27.768
Base-Backbone interact. energy: -0.005
local terms energy: -34.555738
where:
bonds (distance) C4'-P energy: -6.416
bonds (distance) P-C4' energy: -7.742
flat angles C4'-P-C4' energy: -7.463
flat angles P-C4'-P energy: -6.111
tors. eta vs tors. theta energy: -6.823
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: 32
Temperature: 1.350000
Total energy: -80.674704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.674704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.167546 (E_RNA)
where:
Base-Base interactions energy: -48.211
where: short stacking energy: -20.909
Base-Backbone interact. energy: -2.708
local terms energy: -30.248827
where:
bonds (distance) C4'-P energy: -6.400
bonds (distance) P-C4' energy: -6.844
flat angles C4'-P-C4' energy: -7.197
flat angles P-C4'-P energy: -4.930
tors. eta vs tors. theta energy: -4.878
Dist. restrs. and SS energy: 0.493 (S_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: 33
Temperature: 0.900000
Total energy: -109.003725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.003725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.026118 (E_RNA)
where:
Base-Base interactions energy: -72.030
where: short stacking energy: -29.716
Base-Backbone interact. energy: -1.796
local terms energy: -35.199914
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -7.960
flat angles C4'-P-C4' energy: -5.937
flat angles P-C4'-P energy: -4.417
tors. eta vs tors. theta energy: -8.863
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: -106.347394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.347394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.371607 (E_RNA)
where:
Base-Base interactions energy: -69.879
where: short stacking energy: -27.180
Base-Backbone interact. energy: -0.880
local terms energy: -35.612984
where:
bonds (distance) C4'-P energy: -7.833
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -7.400
flat angles P-C4'-P energy: -2.944
tors. eta vs tors. theta energy: -7.879
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: 9
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -102.630476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.630476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.630476 (E_RNA)
where:
Base-Base interactions energy: -67.471
where: short stacking energy: -27.646
Base-Backbone interact. energy: -0.473
local terms energy: -34.686974
where:
bonds (distance) C4'-P energy: -6.992
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -6.312
flat angles P-C4'-P energy: -5.629
tors. eta vs tors. theta energy: -7.114
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -104.150964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.150964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.186034 (E_RNA)
where:
Base-Base interactions energy: -71.184
where: short stacking energy: -29.075
Base-Backbone interact. energy: -0.250
local terms energy: -32.751899
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.121
flat angles C4'-P-C4' energy: -5.397
flat angles P-C4'-P energy: -4.574
tors. eta vs tors. theta energy: -7.428
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: 6
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -100.606124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.606124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.606124 (E_RNA)
where:
Base-Base interactions energy: -67.376
where: short stacking energy: -26.476
Base-Backbone interact. energy: -0.890
local terms energy: -32.340040
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -7.077
flat angles P-C4'-P energy: -4.273
tors. eta vs tors. theta energy: -4.556
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -103.559480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.559480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.700964 (E_RNA)
where:
Base-Base interactions energy: -65.233
where: short stacking energy: -27.704
Base-Backbone interact. energy: -0.009
local terms energy: -38.459064
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -9.106
flat angles C4'-P-C4' energy: -8.813
flat angles P-C4'-P energy: -3.290
tors. eta vs tors. theta energy: -9.200
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: 7, replica: 5
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -97.379003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.379003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.416140 (E_RNA)
where:
Base-Base interactions energy: -64.715
where: short stacking energy: -25.304
Base-Backbone interact. energy: -0.531
local terms energy: -32.169721
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -8.516
flat angles C4'-P-C4' energy: -5.807
flat angles P-C4'-P energy: -4.134
tors. eta vs tors. theta energy: -5.193
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: 4
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -96.564156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.564156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.564156 (E_RNA)
where:
Base-Base interactions energy: -68.660
where: short stacking energy: -29.112
Base-Backbone interact. energy: -0.100
local terms energy: -27.804730
where:
bonds (distance) C4'-P energy: -5.315
bonds (distance) P-C4' energy: -4.593
flat angles C4'-P-C4' energy: -6.554
flat angles P-C4'-P energy: -3.152
tors. eta vs tors. theta energy: -8.191
Dist. restrs. and SS energy: -0.000 (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: 33
Temperature: 1.300000
Total energy: -55.419953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -55.419953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -58.933156 (E_RNA)
where:
Base-Base interactions energy: -34.446
where: short stacking energy: -18.743
Base-Backbone interact. energy: -0.134
local terms energy: -24.352836
where:
bonds (distance) C4'-P energy: -6.078
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -5.408
flat angles P-C4'-P energy: -3.124
tors. eta vs tors. theta energy: -1.535
Dist. restrs. and SS energy: 3.513 (S_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: 33
Temperature: 1.350000
Total energy: -92.018047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.018047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.070608 (E_RNA)
where:
Base-Base interactions energy: -61.801
where: short stacking energy: -20.617
Base-Backbone interact. energy: -0.255
local terms energy: -30.014415
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -8.029
flat angles C4'-P-C4' energy: -4.403
flat angles P-C4'-P energy: -4.084
tors. eta vs tors. theta energy: -5.094
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -106.881074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.881074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.881074 (E_RNA)
where:
Base-Base interactions energy: -67.656
where: short stacking energy: -26.148
Base-Backbone interact. energy: -0.923
local terms energy: -38.301531
where:
bonds (distance) C4'-P energy: -6.181
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -7.959
flat angles P-C4'-P energy: -7.715
tors. eta vs tors. theta energy: -7.119
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -102.654986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.654986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.654986 (E_RNA)
where:
Base-Base interactions energy: -63.806
where: short stacking energy: -22.528
Base-Backbone interact. energy: -1.298
local terms energy: -37.550933
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -7.899
flat angles P-C4'-P energy: -6.073
tors. eta vs tors. theta energy: -7.194
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -101.896590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.896590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.025381 (E_RNA)
where:
Base-Base interactions energy: -67.458
where: short stacking energy: -27.740
Base-Backbone interact. energy: -1.372
local terms energy: -33.195379
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -4.323
flat angles C4'-P-C4' energy: -5.326
flat angles P-C4'-P energy: -6.896
tors. eta vs tors. theta energy: -8.078
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -105.591857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.591857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.591857 (E_RNA)
where:
Base-Base interactions energy: -71.318
where: short stacking energy: -31.313
Base-Backbone interact. energy: -0.656
local terms energy: -33.618021
where:
bonds (distance) C4'-P energy: -6.636
bonds (distance) P-C4' energy: -7.656
flat angles C4'-P-C4' energy: -6.953
flat angles P-C4'-P energy: -4.718
tors. eta vs tors. theta energy: -7.654
Dist. restrs. and SS energy: 0.000 (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: 34
Temperature: 1.100000
Total energy: -97.707808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.707808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.846495 (E_RNA)
where:
Base-Base interactions energy: -62.168
where: short stacking energy: -23.050
Base-Backbone interact. energy: -0.913
local terms energy: -34.765041
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -8.010
flat angles P-C4'-P energy: -6.865
tors. eta vs tors. theta energy: -5.538
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -99.762028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.762028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.864454 (E_RNA)
where:
Base-Base interactions energy: -67.640
where: short stacking energy: -25.884
Base-Backbone interact. energy: -0.511
local terms energy: -31.713734
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -6.116
flat angles P-C4'-P energy: -3.761
tors. eta vs tors. theta energy: -5.048
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -95.497378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.497378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.619837 (E_RNA)
where:
Base-Base interactions energy: -65.037
where: short stacking energy: -25.936
Base-Backbone interact. energy: -0.001
local terms energy: -30.581862
where:
bonds (distance) C4'-P energy: -4.611
bonds (distance) P-C4' energy: -5.258
flat angles C4'-P-C4' energy: -7.831
flat angles P-C4'-P energy: -5.678
tors. eta vs tors. theta energy: -7.204
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -88.596952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.596952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.596952 (E_RNA)
where:
Base-Base interactions energy: -58.067
where: short stacking energy: -18.811
Base-Backbone interact. energy: -0.041
local terms energy: -30.489068
where:
bonds (distance) C4'-P energy: -6.541
bonds (distance) P-C4' energy: -7.262
flat angles C4'-P-C4' energy: -8.603
flat angles P-C4'-P energy: -5.920
tors. eta vs tors. theta energy: -2.162
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -91.140129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.140129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.248698 (E_RNA)
where:
Base-Base interactions energy: -57.340
where: short stacking energy: -18.585
Base-Backbone interact. energy: -0.023
local terms energy: -33.885876
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.405
flat angles P-C4'-P energy: -6.137
tors. eta vs tors. theta energy: -3.877
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -96.728768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.728768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.728768 (E_RNA)
where:
Base-Base interactions energy: -69.655
where: short stacking energy: -30.251
Base-Backbone interact. energy: -0.772
local terms energy: -26.301257
where:
bonds (distance) C4'-P energy: -6.313
bonds (distance) P-C4' energy: -3.645
flat angles C4'-P-C4' energy: -5.779
flat angles P-C4'-P energy: -4.152
tors. eta vs tors. theta energy: -6.412
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -110.495484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.495484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.534688 (E_RNA)
where:
Base-Base interactions energy: -69.927
where: short stacking energy: -31.593
Base-Backbone interact. energy: -1.864
local terms energy: -38.744395
where:
bonds (distance) C4'-P energy: -7.845
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.455
flat angles P-C4'-P energy: -5.625
tors. eta vs tors. theta energy: -8.706
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -108.697029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.697029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.699364 (E_RNA)
where:
Base-Base interactions energy: -74.121
where: short stacking energy: -32.843
Base-Backbone interact. energy: -0.990
local terms energy: -33.588879
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -7.956
flat angles C4'-P-C4' energy: -5.057
flat angles P-C4'-P energy: -5.510
tors. eta vs tors. theta energy: -7.991
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -106.738856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.738856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.738856 (E_RNA)
where:
Base-Base interactions energy: -69.121
where: short stacking energy: -27.731
Base-Backbone interact. energy: -0.866
local terms energy: -36.752057
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.345
flat angles P-C4'-P energy: -5.135
tors. eta vs tors. theta energy: -7.071
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: 4, replica: 9
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -102.596572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.596572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.600758 (E_RNA)
where:
Base-Base interactions energy: -63.244
where: short stacking energy: -29.668
Base-Backbone interact. energy: -0.002
local terms energy: -39.354242
where:
bonds (distance) C4'-P energy: -7.443
bonds (distance) P-C4' energy: -9.571
flat angles C4'-P-C4' energy: -8.972
flat angles P-C4'-P energy: -5.345
tors. eta vs tors. theta energy: -8.023
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: 6
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -103.084606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.084606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.292020 (E_RNA)
where:
Base-Base interactions energy: -67.434
where: short stacking energy: -28.015
Base-Backbone interact. energy: -1.254
local terms energy: -34.603767
where:
bonds (distance) C4'-P energy: -7.115
bonds (distance) P-C4' energy: -7.947
flat angles C4'-P-C4' energy: -4.354
flat angles P-C4'-P energy: -6.841
tors. eta vs tors. theta energy: -8.347
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: 4
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -98.789004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.789004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.836010 (E_RNA)
where:
Base-Base interactions energy: -66.713
where: short stacking energy: -26.754
Base-Backbone interact. energy: -1.745
local terms energy: -30.378519
where:
bonds (distance) C4'-P energy: -3.676
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -8.693
flat angles P-C4'-P energy: -3.707
tors. eta vs tors. theta energy: -7.032
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -98.856979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.856979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.940045 (E_RNA)
where:
Base-Base interactions energy: -64.548
where: short stacking energy: -29.876
Base-Backbone interact. energy: -0.000
local terms energy: -34.392064
where:
bonds (distance) C4'-P energy: -6.950
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.932
flat angles P-C4'-P energy: -3.920
tors. eta vs tors. theta energy: -6.717
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -95.495390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.495390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.605405 (E_RNA)
where:
Base-Base interactions energy: -67.929
where: short stacking energy: -30.815
Base-Backbone interact. energy: -0.349
local terms energy: -27.326829
where:
bonds (distance) C4'-P energy: -7.684
bonds (distance) P-C4' energy: -6.635
flat angles C4'-P-C4' energy: -6.222
flat angles P-C4'-P energy: 0.327
tors. eta vs tors. theta energy: -7.113
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -95.882596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.882596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.882596 (E_RNA)
where:
Base-Base interactions energy: -62.745
where: short stacking energy: -25.943
Base-Backbone interact. energy: -0.474
local terms energy: -32.663642
where:
bonds (distance) C4'-P energy: -7.729
bonds (distance) P-C4' energy: -7.504
flat angles C4'-P-C4' energy: -7.260
flat angles P-C4'-P energy: -3.701
tors. eta vs tors. theta energy: -6.469
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -87.015053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.015053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.015053 (E_RNA)
where:
Base-Base interactions energy: -59.203
where: short stacking energy: -19.051
Base-Backbone interact. energy: -0.370
local terms energy: -27.442420
where:
bonds (distance) C4'-P energy: -6.164
bonds (distance) P-C4' energy: -6.939
flat angles C4'-P-C4' energy: -6.348
flat angles P-C4'-P energy: -4.461
tors. eta vs tors. theta energy: -3.530
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -107.567157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.567157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.583860 (E_RNA)
where:
Base-Base interactions energy: -75.392
where: short stacking energy: -31.382
Base-Backbone interact. energy: -0.704
local terms energy: -31.487795
where:
bonds (distance) C4'-P energy: -6.496
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -5.514
flat angles P-C4'-P energy: -4.421
tors. eta vs tors. theta energy: -6.391
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -104.687328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.687328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.691943 (E_RNA)
where:
Base-Base interactions energy: -67.670
where: short stacking energy: -28.533
Base-Backbone interact. energy: -0.612
local terms energy: -36.409926
where:
bonds (distance) C4'-P energy: -6.346
bonds (distance) P-C4' energy: -9.821
flat angles C4'-P-C4' energy: -7.550
flat angles P-C4'-P energy: -5.966
tors. eta vs tors. theta energy: -6.728
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: 9
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -109.862515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.862515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.900938 (E_RNA)
where:
Base-Base interactions energy: -70.411
where: short stacking energy: -29.970
Base-Backbone interact. energy: -0.989
local terms energy: -38.500913
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -8.843
flat angles P-C4'-P energy: -6.126
tors. eta vs tors. theta energy: -7.174
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -105.164321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.164321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.164321 (E_RNA)
where:
Base-Base interactions energy: -65.293
where: short stacking energy: -27.085
Base-Backbone interact. energy: -0.741
local terms energy: -39.130413
where:
bonds (distance) C4'-P energy: -8.789
bonds (distance) P-C4' energy: -9.116
flat angles C4'-P-C4' energy: -8.163
flat angles P-C4'-P energy: -6.810
tors. eta vs tors. theta energy: -6.254
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -96.011119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.011119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.086144 (E_RNA)
where:
Base-Base interactions energy: -66.938
where: short stacking energy: -28.463
Base-Backbone interact. energy: -1.819
local terms energy: -27.328555
where:
bonds (distance) C4'-P energy: -7.000
bonds (distance) P-C4' energy: -4.527
flat angles C4'-P-C4' energy: -4.993
flat angles P-C4'-P energy: -4.423
tors. eta vs tors. theta energy: -6.385
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: 6, replica: 6
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -102.854129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.854129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.900503 (E_RNA)
where:
Base-Base interactions energy: -68.385
where: short stacking energy: -29.982
Base-Backbone interact. energy: -0.109
local terms energy: -34.406790
where:
bonds (distance) C4'-P energy: -7.729
bonds (distance) P-C4' energy: -7.573
flat angles C4'-P-C4' energy: -6.502
flat angles P-C4'-P energy: -3.776
tors. eta vs tors. theta energy: -8.827
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: 3
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -96.155422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.155422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.217368 (E_RNA)
where:
Base-Base interactions energy: -65.576
where: short stacking energy: -23.524
Base-Backbone interact. energy: -0.067
local terms energy: -30.574648
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -8.507
flat angles C4'-P-C4' energy: -5.127
flat angles P-C4'-P energy: -5.537
tors. eta vs tors. theta energy: -3.940
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -96.503269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.503269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.536950 (E_RNA)
where:
Base-Base interactions energy: -67.346
where: short stacking energy: -28.646
Base-Backbone interact. energy: -0.584
local terms energy: -28.607371
where:
bonds (distance) C4'-P energy: -4.673
bonds (distance) P-C4' energy: -4.575
flat angles C4'-P-C4' energy: -7.215
flat angles P-C4'-P energy: -3.572
tors. eta vs tors. theta energy: -8.571
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: 9, replica: 5
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -96.691540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.691540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.970607 (E_RNA)
where:
Base-Base interactions energy: -64.274
where: short stacking energy: -22.996
Base-Backbone interact. energy: -0.205
local terms energy: -32.491030
where:
bonds (distance) C4'-P energy: -5.319
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -8.465
flat angles P-C4'-P energy: -4.349
tors. eta vs tors. theta energy: -5.041
Dist. restrs. and SS energy: 0.279 (S_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: 36
Temperature: 1.350000
Total energy: -89.894660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.894660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.028995 (E_RNA)
where:
Base-Base interactions energy: -62.887
where: short stacking energy: -26.569
Base-Backbone interact. energy: -0.778
local terms energy: -26.363946
where:
bonds (distance) C4'-P energy: -1.209
bonds (distance) P-C4' energy: -3.105
flat angles C4'-P-C4' energy: -7.051
flat angles P-C4'-P energy: -5.775
tors. eta vs tors. theta energy: -9.225
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: 8
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -105.819024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.819024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.854405 (E_RNA)
where:
Base-Base interactions energy: -68.091
where: short stacking energy: -28.195
Base-Backbone interact. energy: -0.001
local terms energy: -37.762792
where:
bonds (distance) C4'-P energy: -9.028
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -8.352
flat angles P-C4'-P energy: -5.321
tors. eta vs tors. theta energy: -6.945
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -106.371995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.371995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.371995 (E_RNA)
where:
Base-Base interactions energy: -69.413
where: short stacking energy: -29.326
Base-Backbone interact. energy: -0.300
local terms energy: -36.658200
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -8.304
flat angles P-C4'-P energy: -4.382
tors. eta vs tors. theta energy: -6.643
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: 1
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -106.425901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.425901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.425901 (E_RNA)
where:
Base-Base interactions energy: -69.483
where: short stacking energy: -30.381
Base-Backbone interact. energy: -0.469
local terms energy: -36.474754
where:
bonds (distance) C4'-P energy: -8.396
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -8.572
flat angles P-C4'-P energy: -3.115
tors. eta vs tors. theta energy: -7.502
Dist. restrs. and SS energy: 0.000 (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: 37
Temperature: 1.050000
Total energy: -100.879186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.879186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.879186 (E_RNA)
where:
Base-Base interactions energy: -64.324
where: short stacking energy: -27.915
Base-Backbone interact. energy: -0.016
local terms energy: -36.538650
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -7.530
flat angles C4'-P-C4' energy: -7.792
flat angles P-C4'-P energy: -5.254
tors. eta vs tors. theta energy: -7.622
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -104.878841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.878841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.882792 (E_RNA)
where:
Base-Base interactions energy: -69.400
where: short stacking energy: -28.138
Base-Backbone interact. energy: -0.445
local terms energy: -35.038400
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -9.069
flat angles C4'-P-C4' energy: -5.690
flat angles P-C4'-P energy: -6.556
tors. eta vs tors. theta energy: -6.918
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -98.033078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.033078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.033078 (E_RNA)
where:
Base-Base interactions energy: -64.866
where: short stacking energy: -29.588
Base-Backbone interact. energy: -0.000
local terms energy: -33.166850
where:
bonds (distance) C4'-P energy: -5.573
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -8.665
flat angles P-C4'-P energy: -5.934
tors. eta vs tors. theta energy: -4.802
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: 7, replica: 6
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -97.112898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.112898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.112898 (E_RNA)
where:
Base-Base interactions energy: -64.693
where: short stacking energy: -30.063
Base-Backbone interact. energy: -0.246
local terms energy: -32.174121
where:
bonds (distance) C4'-P energy: -5.058
bonds (distance) P-C4' energy: -6.379
flat angles C4'-P-C4' energy: -8.089
flat angles P-C4'-P energy: -5.853
tors. eta vs tors. theta energy: -6.795
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -92.800736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.800736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.828855 (E_RNA)
where:
Base-Base interactions energy: -63.930
where: short stacking energy: -26.511
Base-Backbone interact. energy: -0.439
local terms energy: -28.459953
where:
bonds (distance) C4'-P energy: -7.307
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -4.126
flat angles P-C4'-P energy: -4.520
tors. eta vs tors. theta energy: -3.870
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: 10
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -88.722334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.722334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.775023 (E_RNA)
where:
Base-Base interactions energy: -60.328
where: short stacking energy: -28.628
Base-Backbone interact. energy: -0.761
local terms energy: -27.685432
where:
bonds (distance) C4'-P energy: -7.062
bonds (distance) P-C4' energy: -4.145
flat angles C4'-P-C4' energy: -2.611
flat angles P-C4'-P energy: -5.305
tors. eta vs tors. theta energy: -8.562
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -95.180385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.180385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.349755 (E_RNA)
where:
Base-Base interactions energy: -61.092
where: short stacking energy: -26.667
Base-Backbone interact. energy: -0.749
local terms energy: -33.509064
where:
bonds (distance) C4'-P energy: -6.602
bonds (distance) P-C4' energy: -7.106
flat angles C4'-P-C4' energy: -7.189
flat angles P-C4'-P energy: -6.758
tors. eta vs tors. theta energy: -5.853
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -110.392569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.392569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.392569 (E_RNA)
where:
Base-Base interactions energy: -72.357
where: short stacking energy: -30.591
Base-Backbone interact. energy: -0.286
local terms energy: -37.749570
where:
bonds (distance) C4'-P energy: -6.752
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -8.218
flat angles P-C4'-P energy: -5.176
tors. eta vs tors. theta energy: -8.540
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: 2, replica: 9
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -112.226350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.226350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.500675 (E_RNA)
where:
Base-Base interactions energy: -72.499
where: short stacking energy: -31.176
Base-Backbone interact. energy: -0.691
local terms energy: -39.311033
where:
bonds (distance) C4'-P energy: -8.788
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -5.883
flat angles P-C4'-P energy: -5.691
tors. eta vs tors. theta energy: -9.371
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: 3, replica: 1
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -103.857240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.857240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.085304 (E_RNA)
where:
Base-Base interactions energy: -70.500
where: short stacking energy: -28.663
Base-Backbone interact. energy: -0.702
local terms energy: -32.883107
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -5.988
flat angles C4'-P-C4' energy: -6.119
flat angles P-C4'-P energy: -5.581
tors. eta vs tors. theta energy: -8.017
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -103.837988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.837988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.878072 (E_RNA)
where:
Base-Base interactions energy: -69.321
where: short stacking energy: -31.865
Base-Backbone interact. energy: -0.000
local terms energy: -34.556729
where:
bonds (distance) C4'-P energy: -6.674
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -5.165
flat angles P-C4'-P energy: -5.895
tors. eta vs tors. theta energy: -9.751
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -103.453246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.453246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.453246 (E_RNA)
where:
Base-Base interactions energy: -73.172
where: short stacking energy: -32.002
Base-Backbone interact. energy: -0.002
local terms energy: -30.279052
where:
bonds (distance) C4'-P energy: -6.735
bonds (distance) P-C4' energy: -7.435
flat angles C4'-P-C4' energy: -7.963
flat angles P-C4'-P energy: -0.301
tors. eta vs tors. theta energy: -7.844
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -103.167646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.167646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.334697 (E_RNA)
where:
Base-Base interactions energy: -64.963
where: short stacking energy: -26.598
Base-Backbone interact. energy: -0.741
local terms energy: -37.630597
where:
bonds (distance) C4'-P energy: -8.843
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -6.791
flat angles P-C4'-P energy: -5.554
tors. eta vs tors. theta energy: -7.610
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -90.472403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.472403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.472403 (E_RNA)
where:
Base-Base interactions energy: -55.049
where: short stacking energy: -26.670
Base-Backbone interact. energy: -0.017
local terms energy: -35.406508
where:
bonds (distance) C4'-P energy: -6.002
bonds (distance) P-C4' energy: -8.559
flat angles C4'-P-C4' energy: -8.908
flat angles P-C4'-P energy: -7.358
tors. eta vs tors. theta energy: -4.580
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -96.266817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.266817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.351451 (E_RNA)
where:
Base-Base interactions energy: -66.111
where: short stacking energy: -28.420
Base-Backbone interact. energy: -0.825
local terms energy: -29.415742
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -6.439
flat angles C4'-P-C4' energy: -5.671
flat angles P-C4'-P energy: -2.857
tors. eta vs tors. theta energy: -5.937
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: 9, replica: 10
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -99.425058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.425058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.425058 (E_RNA)
where:
Base-Base interactions energy: -67.011
where: short stacking energy: -20.974
Base-Backbone interact. energy: -0.824
local terms energy: -31.590203
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -2.571
flat angles P-C4'-P energy: -5.086
tors. eta vs tors. theta energy: -7.100
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -90.820920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.820920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.945453 (E_RNA)
where:
Base-Base interactions energy: -56.906
where: short stacking energy: -27.997
Base-Backbone interact. energy: -0.083
local terms energy: -33.956216
where:
bonds (distance) C4'-P energy: -7.191
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -7.256
flat angles P-C4'-P energy: -4.676
tors. eta vs tors. theta energy: -6.390
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -103.562578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.562578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.575531 (E_RNA)
where:
Base-Base interactions energy: -68.167
where: short stacking energy: -27.539
Base-Backbone interact. energy: -0.027
local terms energy: -35.381440
where:
bonds (distance) C4'-P energy: -8.139
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -7.339
flat angles P-C4'-P energy: -5.318
tors. eta vs tors. theta energy: -6.160
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -104.981443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.981443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.138363 (E_RNA)
where:
Base-Base interactions energy: -69.007
where: short stacking energy: -25.722
Base-Backbone interact. energy: -1.974
local terms energy: -34.157547
where:
bonds (distance) C4'-P energy: -5.307
bonds (distance) P-C4' energy: -9.359
flat angles C4'-P-C4' energy: -3.093
flat angles P-C4'-P energy: -7.267
tors. eta vs tors. theta energy: -9.132
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: 3, replica: 9
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -105.773260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.773260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.781841 (E_RNA)
where:
Base-Base interactions energy: -66.729
where: short stacking energy: -28.066
Base-Backbone interact. energy: -0.004
local terms energy: -39.048875
where:
bonds (distance) C4'-P energy: -8.788
bonds (distance) P-C4' energy: -9.069
flat angles C4'-P-C4' energy: -6.654
flat angles P-C4'-P energy: -6.376
tors. eta vs tors. theta energy: -8.161
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: 3
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -103.923676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.923676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.923676 (E_RNA)
where:
Base-Base interactions energy: -68.918
where: short stacking energy: -27.381
Base-Backbone interact. energy: 0.131
local terms energy: -35.136232
where:
bonds (distance) C4'-P energy: -7.198
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.419
flat angles P-C4'-P energy: -5.082
tors. eta vs tors. theta energy: -6.860
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -99.856450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.856450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.886020 (E_RNA)
where:
Base-Base interactions energy: -67.501
where: short stacking energy: -28.355
Base-Backbone interact. energy: -1.447
local terms energy: -30.937322
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -6.942
flat angles C4'-P-C4' energy: -7.048
flat angles P-C4'-P energy: -2.515
tors. eta vs tors. theta energy: -6.559
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: 2
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -101.543765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.543765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.543765 (E_RNA)
where:
Base-Base interactions energy: -69.571
where: short stacking energy: -27.447
Base-Backbone interact. energy: -0.029
local terms energy: -31.944619
where:
bonds (distance) C4'-P energy: -5.846
bonds (distance) P-C4' energy: -8.253
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -2.462
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: 7, replica: 5
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -94.860647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.860647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.170180 (E_RNA)
where:
Base-Base interactions energy: -64.392
where: short stacking energy: -27.042
Base-Backbone interact. energy: -0.035
local terms energy: -30.743323
where:
bonds (distance) C4'-P energy: -8.291
bonds (distance) P-C4' energy: -8.573
flat angles C4'-P-C4' energy: -6.016
flat angles P-C4'-P energy: -2.836
tors. eta vs tors. theta energy: -5.028
Dist. restrs. and SS energy: 0.310 (S_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: 39
Temperature: 1.250000
Total energy: -96.986314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.986314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.719759 (E_RNA)
where:
Base-Base interactions energy: -63.766
where: short stacking energy: -30.706
Base-Backbone interact. energy: -0.000
local terms energy: -33.953467
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -6.846
flat angles C4'-P-C4' energy: -3.203
flat angles P-C4'-P energy: -6.624
tors. eta vs tors. theta energy: -9.072
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -95.050243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.050243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.123067 (E_RNA)
where:
Base-Base interactions energy: -61.234
where: short stacking energy: -26.020
Base-Backbone interact. energy: -0.792
local terms energy: -33.097308
where:
bonds (distance) C4'-P energy: -5.850
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -6.743
flat angles P-C4'-P energy: -6.015
tors. eta vs tors. theta energy: -7.157
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: 10, replica: 7
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -56.420198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.420198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -59.475929 (E_RNA)
where:
Base-Base interactions energy: -31.650
where: short stacking energy: -19.002
Base-Backbone interact. energy: -0.001
local terms energy: -27.825111
where:
bonds (distance) C4'-P energy: -4.695
bonds (distance) P-C4' energy: -7.764
flat angles C4'-P-C4' energy: -3.963
flat angles P-C4'-P energy: -4.882
tors. eta vs tors. theta energy: -6.521
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -109.701023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.701023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.717642 (E_RNA)
where:
Base-Base interactions energy: -73.184
where: short stacking energy: -31.802
Base-Backbone interact. energy: -0.575
local terms energy: -35.958151
where:
bonds (distance) C4'-P energy: -6.935
bonds (distance) P-C4' energy: -6.422
flat angles C4'-P-C4' energy: -6.837
flat angles P-C4'-P energy: -7.224
tors. eta vs tors. theta energy: -8.540
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -105.229726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.229726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.274001 (E_RNA)
where:
Base-Base interactions energy: -66.620
where: short stacking energy: -25.791
Base-Backbone interact. energy: -0.582
local terms energy: -38.072165
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -8.051
flat angles C4'-P-C4' energy: -9.074
flat angles P-C4'-P energy: -5.400
tors. eta vs tors. theta energy: -6.734
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -100.677700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.677700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.677700 (E_RNA)
where:
Base-Base interactions energy: -64.222
where: short stacking energy: -27.858
Base-Backbone interact. energy: -0.002
local terms energy: -36.453371
where:
bonds (distance) C4'-P energy: -7.211
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -7.538
flat angles P-C4'-P energy: -7.564
tors. eta vs tors. theta energy: -5.758
Dist. restrs. and SS energy: 0.000 (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: 40
Temperature: 1.050000
Total energy: -104.709001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.709001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.713477 (E_RNA)
where:
Base-Base interactions energy: -73.468
where: short stacking energy: -32.806
Base-Backbone interact. energy: -0.691
local terms energy: -30.554137
where:
bonds (distance) C4'-P energy: -3.274
bonds (distance) P-C4' energy: -5.740
flat angles C4'-P-C4' energy: -6.937
flat angles P-C4'-P energy: -6.518
tors. eta vs tors. theta energy: -8.085
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -101.048969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.048969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.082478 (E_RNA)
where:
Base-Base interactions energy: -65.315
where: short stacking energy: -26.719
Base-Backbone interact. energy: -0.018
local terms energy: -35.748936
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -7.273
flat angles C4'-P-C4' energy: -7.853
flat angles P-C4'-P energy: -5.075
tors. eta vs tors. theta energy: -7.729
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -98.545601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.545601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.561168 (E_RNA)
where:
Base-Base interactions energy: -64.610
where: short stacking energy: -27.740
Base-Backbone interact. energy: -0.029
local terms energy: -33.922195
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -5.951
flat angles C4'-P-C4' energy: -7.855
flat angles P-C4'-P energy: -4.295
tors. eta vs tors. theta energy: -8.403
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: 7, replica: 10
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -98.306542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.306542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.332749 (E_RNA)
where:
Base-Base interactions energy: -62.552
where: short stacking energy: -20.142
Base-Backbone interact. energy: -0.361
local terms energy: -35.419056
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.732
flat angles C4'-P-C4' energy: -8.606
flat angles P-C4'-P energy: -3.987
tors. eta vs tors. theta energy: -7.295
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: 40
Temperature: 1.250000
Total energy: -91.119697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.119697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.119697 (E_RNA)
where:
Base-Base interactions energy: -61.575
where: short stacking energy: -21.698
Base-Backbone interact. energy: -0.157
local terms energy: -29.387360
where:
bonds (distance) C4'-P energy: -5.370
bonds (distance) P-C4' energy: -8.784
flat angles C4'-P-C4' energy: -6.041
flat angles P-C4'-P energy: -4.505
tors. eta vs tors. theta energy: -4.687
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: 9, replica: 7
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -91.634595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.634595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.796227 (E_RNA)
where:
Base-Base interactions energy: -59.205
where: short stacking energy: -23.717
Base-Backbone interact. energy: -0.310
local terms energy: -32.281714
where:
bonds (distance) C4'-P energy: -4.835
bonds (distance) P-C4' energy: -7.305
flat angles C4'-P-C4' energy: -8.927
flat angles P-C4'-P energy: -5.066
tors. eta vs tors. theta energy: -6.149
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -85.286110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.286110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.494671 (E_RNA)
where:
Base-Base interactions energy: -57.100
where: short stacking energy: -22.341
Base-Backbone interact. energy: -0.428
local terms energy: -27.966347
where:
bonds (distance) C4'-P energy: -7.045
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -6.089
flat angles P-C4'-P energy: -1.415
tors. eta vs tors. theta energy: -5.629
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -108.523891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.523891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.599509 (E_RNA)
where:
Base-Base interactions energy: -70.728
where: short stacking energy: -30.441
Base-Backbone interact. energy: -0.426
local terms energy: -37.445447
where:
bonds (distance) C4'-P energy: -8.582
bonds (distance) P-C4' energy: -7.112
flat angles C4'-P-C4' energy: -8.816
flat angles P-C4'-P energy: -6.540
tors. eta vs tors. theta energy: -6.396
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: 2, replica: 8
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -105.160436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.160436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.215982 (E_RNA)
where:
Base-Base interactions energy: -69.557
where: short stacking energy: -26.736
Base-Backbone interact. energy: -0.771
local terms energy: -34.887452
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -7.770
flat angles P-C4'-P energy: -1.968
tors. eta vs tors. theta energy: -7.508
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -103.998780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.998780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.998780 (E_RNA)
where:
Base-Base interactions energy: -67.498
where: short stacking energy: -28.638
Base-Backbone interact. energy: -0.782
local terms energy: -35.719129
where:
bonds (distance) C4'-P energy: -6.350
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -8.084
flat angles P-C4'-P energy: -4.828
tors. eta vs tors. theta energy: -8.408
Dist. restrs. and SS energy: 0.000 (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: 41
Temperature: 1.050000
Total energy: -101.928379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.928379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.973559 (E_RNA)
where:
Base-Base interactions energy: -68.554
where: short stacking energy: -24.907
Base-Backbone interact. energy: -0.044
local terms energy: -33.376243
where:
bonds (distance) C4'-P energy: -6.309
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -8.186
flat angles P-C4'-P energy: -6.684
tors. eta vs tors. theta energy: -4.675
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: 5, replica: 2
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -100.492088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.492088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.492088 (E_RNA)
where:
Base-Base interactions energy: -66.147
where: short stacking energy: -30.377
Base-Backbone interact. energy: -0.150
local terms energy: -34.195073
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -6.029
flat angles C4'-P-C4' energy: -7.325
flat angles P-C4'-P energy: -5.931
tors. eta vs tors. theta energy: -7.616
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -103.026038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.026038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.207929 (E_RNA)
where:
Base-Base interactions energy: -70.380
where: short stacking energy: -32.159
Base-Backbone interact. energy: -0.520
local terms energy: -32.307115
where:
bonds (distance) C4'-P energy: -4.508
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -8.193
flat angles P-C4'-P energy: -5.505
tors. eta vs tors. theta energy: -5.466
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: 7, replica: 4
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -96.228959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.228959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.407944 (E_RNA)
where:
Base-Base interactions energy: -61.802
where: short stacking energy: -22.105
Base-Backbone interact. energy: -0.003
local terms energy: -34.603596
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -8.728
flat angles P-C4'-P energy: -4.743
tors. eta vs tors. theta energy: -5.736
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -92.531750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.531750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.598091 (E_RNA)
where:
Base-Base interactions energy: -61.247
where: short stacking energy: -23.554
Base-Backbone interact. energy: -0.800
local terms energy: -30.550879
where:
bonds (distance) C4'-P energy: -5.068
bonds (distance) P-C4' energy: -7.034
flat angles C4'-P-C4' energy: -7.857
flat angles P-C4'-P energy: -4.364
tors. eta vs tors. theta energy: -6.230
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -102.595080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.595080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.618187 (E_RNA)
where:
Base-Base interactions energy: -70.090
where: short stacking energy: -27.665
Base-Backbone interact. energy: -0.008
local terms energy: -32.519939
where:
bonds (distance) C4'-P energy: -8.032
bonds (distance) P-C4' energy: -8.023
flat angles C4'-P-C4' energy: -7.082
flat angles P-C4'-P energy: -4.140
tors. eta vs tors. theta energy: -5.243
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -103.010240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.010240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.123300 (E_RNA)
where:
Base-Base interactions energy: -69.759
where: short stacking energy: -31.296
Base-Backbone interact. energy: -0.122
local terms energy: -33.242018
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -6.038
flat angles C4'-P-C4' energy: -8.136
flat angles P-C4'-P energy: -3.141
tors. eta vs tors. theta energy: -9.082
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: 1, replica: 8
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -106.178369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.178369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.178369 (E_RNA)
where:
Base-Base interactions energy: -68.716
where: short stacking energy: -27.405
Base-Backbone interact. energy: -0.015
local terms energy: -37.447749
where:
bonds (distance) C4'-P energy: -8.118
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -8.590
flat angles P-C4'-P energy: -5.468
tors. eta vs tors. theta energy: -7.322
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -106.029940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.029940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.029940 (E_RNA)
where:
Base-Base interactions energy: -68.666
where: short stacking energy: -29.197
Base-Backbone interact. energy: -1.723
local terms energy: -35.641085
where:
bonds (distance) C4'-P energy: -7.695
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -6.637
flat angles P-C4'-P energy: -4.796
tors. eta vs tors. theta energy: -6.695
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: 3, replica: 3
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -102.367083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.367083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.403488 (E_RNA)
where:
Base-Base interactions energy: -68.272
where: short stacking energy: -32.431
Base-Backbone interact. energy: -0.001
local terms energy: -34.130886
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -7.315
flat angles C4'-P-C4' energy: -6.536
flat angles P-C4'-P energy: -5.904
tors. eta vs tors. theta energy: -6.593
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: 9
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -104.318065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.318065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.366999 (E_RNA)
where:
Base-Base interactions energy: -68.332
where: short stacking energy: -23.053
Base-Backbone interact. energy: -1.421
local terms energy: -34.614114
where:
bonds (distance) C4'-P energy: -6.682
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -7.804
flat angles P-C4'-P energy: -3.990
tors. eta vs tors. theta energy: -7.734
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -103.165588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.165588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.248897 (E_RNA)
where:
Base-Base interactions energy: -69.721
where: short stacking energy: -29.405
Base-Backbone interact. energy: 0.391
local terms energy: -33.918994
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -6.297
flat angles C4'-P-C4' energy: -8.305
flat angles P-C4'-P energy: -4.597
tors. eta vs tors. theta energy: -6.271
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: 2
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -96.072768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.072768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.161156 (E_RNA)
where:
Base-Base interactions energy: -61.838
where: short stacking energy: -25.420
Base-Backbone interact. energy: -1.696
local terms energy: -32.626753
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -5.409
flat angles P-C4'-P energy: -6.266
tors. eta vs tors. theta energy: -3.674
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -96.718031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.718031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.720756 (E_RNA)
where:
Base-Base interactions energy: -63.185
where: short stacking energy: -22.872
Base-Backbone interact. energy: -0.234
local terms energy: -33.301504
where:
bonds (distance) C4'-P energy: -5.237
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -7.314
flat angles P-C4'-P energy: -5.404
tors. eta vs tors. theta energy: -7.041
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -95.588738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.588738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.611676 (E_RNA)
where:
Base-Base interactions energy: -65.170
where: short stacking energy: -26.097
Base-Backbone interact. energy: -0.069
local terms energy: -30.372081
where:
bonds (distance) C4'-P energy: -4.703
bonds (distance) P-C4' energy: -6.896
flat angles C4'-P-C4' energy: -6.612
flat angles P-C4'-P energy: -4.582
tors. eta vs tors. theta energy: -7.578
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: 6
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -94.680850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.680850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.723061 (E_RNA)
where:
Base-Base interactions energy: -62.608
where: short stacking energy: -24.024
Base-Backbone interact. energy: -0.342
local terms energy: -31.773247
where:
bonds (distance) C4'-P energy: -7.054
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -6.560
flat angles P-C4'-P energy: -5.025
tors. eta vs tors. theta energy: -4.705
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: 10, replica: 5
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -95.633854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.633854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.637925 (E_RNA)
where:
Base-Base interactions energy: -70.940
where: short stacking energy: -28.654
Base-Backbone interact. energy: -0.076
local terms energy: -24.622289
where:
bonds (distance) C4'-P energy: -3.383
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -6.312
flat angles P-C4'-P energy: -1.300
tors. eta vs tors. theta energy: -5.677
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -108.641754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.641754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.689259 (E_RNA)
where:
Base-Base interactions energy: -72.569
where: short stacking energy: -29.014
Base-Backbone interact. energy: -0.047
local terms energy: -36.072460
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -7.724
flat angles C4'-P-C4' energy: -9.320
flat angles P-C4'-P energy: -2.919
tors. eta vs tors. theta energy: -8.372
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -107.895475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.895475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.906485 (E_RNA)
where:
Base-Base interactions energy: -71.461
where: short stacking energy: -29.370
Base-Backbone interact. energy: -1.204
local terms energy: -35.241826
where:
bonds (distance) C4'-P energy: -7.116
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -8.356
flat angles P-C4'-P energy: -2.917
tors. eta vs tors. theta energy: -7.035
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: 43
Temperature: 1.000000
Total energy: -106.747408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.747408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.788467 (E_RNA)
where:
Base-Base interactions energy: -69.250
where: short stacking energy: -28.250
Base-Backbone interact. energy: -1.188
local terms energy: -36.350544
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -7.066
flat angles P-C4'-P energy: -5.419
tors. eta vs tors. theta energy: -6.512
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -103.839641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.839641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.843140 (E_RNA)
where:
Base-Base interactions energy: -68.364
where: short stacking energy: -27.830
Base-Backbone interact. energy: -1.502
local terms energy: -33.977067
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -7.023
flat angles C4'-P-C4' energy: -7.898
flat angles P-C4'-P energy: -4.101
tors. eta vs tors. theta energy: -6.737
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: 9
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -99.983352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.983352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.983352 (E_RNA)
where:
Base-Base interactions energy: -71.970
where: short stacking energy: -31.089
Base-Backbone interact. energy: -0.000
local terms energy: -28.013424
where:
bonds (distance) C4'-P energy: -6.110
bonds (distance) P-C4' energy: -6.125
flat angles C4'-P-C4' energy: -4.379
flat angles P-C4'-P energy: -3.727
tors. eta vs tors. theta energy: -7.672
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -102.135429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.135429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.149858 (E_RNA)
where:
Base-Base interactions energy: -66.536
where: short stacking energy: -28.389
Base-Backbone interact. energy: -0.039
local terms energy: -35.575048
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -6.122
flat angles P-C4'-P energy: -6.676
tors. eta vs tors. theta energy: -7.222
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -99.535517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.535517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.616925 (E_RNA)
where:
Base-Base interactions energy: -68.236
where: short stacking energy: -27.320
Base-Backbone interact. energy: -1.760
local terms energy: -29.620257
where:
bonds (distance) C4'-P energy: -5.999
bonds (distance) P-C4' energy: -6.701
flat angles C4'-P-C4' energy: -5.280
flat angles P-C4'-P energy: -6.425
tors. eta vs tors. theta energy: -5.216
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: 6
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -104.063009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.063009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.089280 (E_RNA)
where:
Base-Base interactions energy: -70.806
where: short stacking energy: -28.007
Base-Backbone interact. energy: -0.743
local terms energy: -32.540456
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -5.334
flat angles C4'-P-C4' energy: -6.150
flat angles P-C4'-P energy: -4.662
tors. eta vs tors. theta energy: -7.998
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -95.337325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.337325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.337325 (E_RNA)
where:
Base-Base interactions energy: -65.579
where: short stacking energy: -26.786
Base-Backbone interact. energy: -0.135
local terms energy: -29.624085
where:
bonds (distance) C4'-P energy: -6.102
bonds (distance) P-C4' energy: -3.708
flat angles C4'-P-C4' energy: -8.035
flat angles P-C4'-P energy: -5.030
tors. eta vs tors. theta energy: -6.750
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -89.634916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.634916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.651881 (E_RNA)
where:
Base-Base interactions energy: -58.301
where: short stacking energy: -19.244
Base-Backbone interact. energy: -0.029
local terms energy: -31.322137
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -8.150
flat angles C4'-P-C4' energy: -6.031
flat angles P-C4'-P energy: -6.523
tors. eta vs tors. theta energy: -3.005
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -109.010457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.010457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.039883 (E_RNA)
where:
Base-Base interactions energy: -69.946
where: short stacking energy: -29.214
Base-Backbone interact. energy: -1.621
local terms energy: -37.472516
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -7.913
flat angles C4'-P-C4' energy: -8.108
flat angles P-C4'-P energy: -5.040
tors. eta vs tors. theta energy: -7.739
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -107.863924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.863924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.865311 (E_RNA)
where:
Base-Base interactions energy: -70.906
where: short stacking energy: -28.932
Base-Backbone interact. energy: -0.001
local terms energy: -36.958459
where:
bonds (distance) C4'-P energy: -6.578
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -8.287
flat angles P-C4'-P energy: -6.080
tors. eta vs tors. theta energy: -6.433
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: 3
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -104.492532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.492532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.500859 (E_RNA)
where:
Base-Base interactions energy: -67.902
where: short stacking energy: -27.204
Base-Backbone interact. energy: -1.536
local terms energy: -35.062996
where:
bonds (distance) C4'-P energy: -6.797
bonds (distance) P-C4' energy: -5.514
flat angles C4'-P-C4' energy: -7.297
flat angles P-C4'-P energy: -6.338
tors. eta vs tors. theta energy: -9.117
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -108.080605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.080605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.120900 (E_RNA)
where:
Base-Base interactions energy: -73.572
where: short stacking energy: -33.117
Base-Backbone interact. energy: -0.572
local terms energy: -33.976842
where:
bonds (distance) C4'-P energy: -4.562
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -8.481
flat angles P-C4'-P energy: -5.319
tors. eta vs tors. theta energy: -6.956
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -95.236710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.236710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.236710 (E_RNA)
where:
Base-Base interactions energy: -64.510
where: short stacking energy: -24.745
Base-Backbone interact. energy: -0.206
local terms energy: -30.519948
where:
bonds (distance) C4'-P energy: -4.880
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -7.102
flat angles P-C4'-P energy: -4.678
tors. eta vs tors. theta energy: -5.202
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -100.500574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.500574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.627557 (E_RNA)
where:
Base-Base interactions energy: -63.670
where: short stacking energy: -27.013
Base-Backbone interact. energy: -0.093
local terms energy: -36.864618
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -7.995
flat angles C4'-P-C4' energy: -7.695
flat angles P-C4'-P energy: -4.195
tors. eta vs tors. theta energy: -8.638
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: 7, replica: 6
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -94.819376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.819376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.885452 (E_RNA)
where:
Base-Base interactions energy: -61.749
where: short stacking energy: -20.980
Base-Backbone interact. energy: -0.993
local terms energy: -32.143611
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -4.806
flat angles P-C4'-P energy: -4.589
tors. eta vs tors. theta energy: -7.189
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -93.049111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.049111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.049111 (E_RNA)
where:
Base-Base interactions energy: -66.053
where: short stacking energy: -25.066
Base-Backbone interact. energy: -0.022
local terms energy: -26.973745
where:
bonds (distance) C4'-P energy: -5.713
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -1.489
flat angles P-C4'-P energy: -4.750
tors. eta vs tors. theta energy: -7.667
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -89.747958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.747958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.056718 (E_RNA)
where:
Base-Base interactions energy: -55.992
where: short stacking energy: -22.179
Base-Backbone interact. energy: -0.029
local terms energy: -34.035697
where:
bonds (distance) C4'-P energy: -8.528
bonds (distance) P-C4' energy: -7.576
flat angles C4'-P-C4' energy: -4.644
flat angles P-C4'-P energy: -5.476
tors. eta vs tors. theta energy: -7.812
Dist. restrs. and SS energy: 0.309 (S_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: 44
Temperature: 1.350000
Total energy: -90.319782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.319782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.363601 (E_RNA)
where:
Base-Base interactions energy: -59.589
where: short stacking energy: -20.848
Base-Backbone interact. energy: 0.394
local terms energy: -31.168656
where:
bonds (distance) C4'-P energy: -6.664
bonds (distance) P-C4' energy: -7.196
flat angles C4'-P-C4' energy: -4.453
flat angles P-C4'-P energy: -4.571
tors. eta vs tors. theta energy: -8.285
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: 1, replica: 1
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -108.966990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.966990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.966990 (E_RNA)
where:
Base-Base interactions energy: -71.781
where: short stacking energy: -29.706
Base-Backbone interact. energy: -1.068
local terms energy: -36.118169
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -6.574
flat angles P-C4'-P energy: -3.655
tors. eta vs tors. theta energy: -7.771
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -107.701636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.701636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.735959 (E_RNA)
where:
Base-Base interactions energy: -70.235
where: short stacking energy: -25.224
Base-Backbone interact. energy: -0.047
local terms energy: -37.454114
where:
bonds (distance) C4'-P energy: -7.035
bonds (distance) P-C4' energy: -8.333
flat angles C4'-P-C4' energy: -6.553
flat angles P-C4'-P energy: -7.011
tors. eta vs tors. theta energy: -8.523
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -102.888549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.888549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.888549 (E_RNA)
where:
Base-Base interactions energy: -71.803
where: short stacking energy: -29.555
Base-Backbone interact. energy: -0.041
local terms energy: -31.044286
where:
bonds (distance) C4'-P energy: -7.116
bonds (distance) P-C4' energy: -7.506
flat angles C4'-P-C4' energy: -4.857
flat angles P-C4'-P energy: -4.846
tors. eta vs tors. theta energy: -6.720
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -103.806151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.806151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.825158 (E_RNA)
where:
Base-Base interactions energy: -66.192
where: short stacking energy: -26.665
Base-Backbone interact. energy: -1.531
local terms energy: -36.102269
where:
bonds (distance) C4'-P energy: -6.289
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -7.300
flat angles P-C4'-P energy: -7.582
tors. eta vs tors. theta energy: -5.613
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: 10
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -102.984141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.984141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.984141 (E_RNA)
where:
Base-Base interactions energy: -68.446
where: short stacking energy: -27.535
Base-Backbone interact. energy: -0.687
local terms energy: -33.851741
where:
bonds (distance) C4'-P energy: -7.446
bonds (distance) P-C4' energy: -6.239
flat angles C4'-P-C4' energy: -6.612
flat angles P-C4'-P energy: -4.676
tors. eta vs tors. theta energy: -8.878
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -97.888903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.888903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.941714 (E_RNA)
where:
Base-Base interactions energy: -63.721
where: short stacking energy: -29.595
Base-Backbone interact. energy: -1.248
local terms energy: -32.972143
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -7.037
flat angles C4'-P-C4' energy: -5.903
flat angles P-C4'-P energy: -6.410
tors. eta vs tors. theta energy: -6.320
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -97.520456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.520456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.520456 (E_RNA)
where:
Base-Base interactions energy: -64.198
where: short stacking energy: -28.009
Base-Backbone interact. energy: -0.646
local terms energy: -32.675945
where:
bonds (distance) C4'-P energy: -5.784
bonds (distance) P-C4' energy: -7.625
flat angles C4'-P-C4' energy: -5.842
flat angles P-C4'-P energy: -5.612
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.000 (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: 45
Temperature: 1.250000
Total energy: -95.096959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.096959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.185266 (E_RNA)
where:
Base-Base interactions energy: -62.626
where: short stacking energy: -25.054
Base-Backbone interact. energy: -0.016
local terms energy: -32.543174
where:
bonds (distance) C4'-P energy: -2.996
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -8.226
flat angles P-C4'-P energy: -6.961
tors. eta vs tors. theta energy: -5.502
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -94.982125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.982125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.982125 (E_RNA)
where:
Base-Base interactions energy: -61.559
where: short stacking energy: -27.536
Base-Backbone interact. energy: -0.811
local terms energy: -32.612304
where:
bonds (distance) C4'-P energy: -5.509
bonds (distance) P-C4' energy: -9.306
flat angles C4'-P-C4' energy: -8.071
flat angles P-C4'-P energy: -1.172
tors. eta vs tors. theta energy: -8.554
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -85.363346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.363346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.363346 (E_RNA)
where:
Base-Base interactions energy: -57.665
where: short stacking energy: -21.370
Base-Backbone interact. energy: -0.465
local terms energy: -27.233995
where:
bonds (distance) C4'-P energy: -3.903
bonds (distance) P-C4' energy: -6.014
flat angles C4'-P-C4' energy: -7.330
flat angles P-C4'-P energy: -5.513
tors. eta vs tors. theta energy: -4.473
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -108.500927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.500927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.571894 (E_RNA)
where:
Base-Base interactions energy: -69.440
where: short stacking energy: -30.451
Base-Backbone interact. energy: -2.069
local terms energy: -37.062712
where:
bonds (distance) C4'-P energy: -7.353
bonds (distance) P-C4' energy: -9.563
flat angles C4'-P-C4' energy: -6.385
flat angles P-C4'-P energy: -6.743
tors. eta vs tors. theta energy: -7.018
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -108.125801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.125801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.174535 (E_RNA)
where:
Base-Base interactions energy: -72.288
where: short stacking energy: -30.174
Base-Backbone interact. energy: -1.697
local terms energy: -34.189500
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -5.942
flat angles P-C4'-P energy: -4.949
tors. eta vs tors. theta energy: -6.776
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -106.891726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.891726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.891726 (E_RNA)
where:
Base-Base interactions energy: -68.899
where: short stacking energy: -28.652
Base-Backbone interact. energy: -1.291
local terms energy: -36.701949
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -7.208
flat angles P-C4'-P energy: -7.162
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: 8
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -98.362485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.362485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.412516 (E_RNA)
where:
Base-Base interactions energy: -63.526
where: short stacking energy: -22.309
Base-Backbone interact. energy: 1.116
local terms energy: -36.002825
where:
bonds (distance) C4'-P energy: -4.827
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.194
flat angles P-C4'-P energy: -6.138
tors. eta vs tors. theta energy: -7.496
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -105.723318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.723318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.733930 (E_RNA)
where:
Base-Base interactions energy: -67.610
where: short stacking energy: -25.822
Base-Backbone interact. energy: -0.074
local terms energy: -38.049047
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.903
flat angles P-C4'-P energy: -6.072
tors. eta vs tors. theta energy: -8.201
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: 10
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -96.559501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.559501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.728080 (E_RNA)
where:
Base-Base interactions energy: -64.940
where: short stacking energy: -18.296
Base-Backbone interact. energy: -0.184
local terms energy: -31.603841
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -3.330
flat angles C4'-P-C4' energy: -6.641
flat angles P-C4'-P energy: -7.342
tors. eta vs tors. theta energy: -5.850
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -99.210305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.210305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.246597 (E_RNA)
where:
Base-Base interactions energy: -65.678
where: short stacking energy: -25.661
Base-Backbone interact. energy: -0.450
local terms energy: -33.118423
where:
bonds (distance) C4'-P energy: -7.754
bonds (distance) P-C4' energy: -6.886
flat angles C4'-P-C4' energy: -5.891
flat angles P-C4'-P energy: -5.407
tors. eta vs tors. theta energy: -7.180
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -99.340260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.340260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.365460 (E_RNA)
where:
Base-Base interactions energy: -64.584
where: short stacking energy: -24.797
Base-Backbone interact. energy: -0.220
local terms energy: -34.561311
where:
bonds (distance) C4'-P energy: -6.519
bonds (distance) P-C4' energy: -7.312
flat angles C4'-P-C4' energy: -6.846
flat angles P-C4'-P energy: -6.191
tors. eta vs tors. theta energy: -7.693
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: 4
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -93.677296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.677296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.876712 (E_RNA)
where:
Base-Base interactions energy: -64.181
where: short stacking energy: -26.318
Base-Backbone interact. energy: -0.129
local terms energy: -29.567397
where:
bonds (distance) C4'-P energy: -6.442
bonds (distance) P-C4' energy: -7.780
flat angles C4'-P-C4' energy: -8.665
flat angles P-C4'-P energy: -2.985
tors. eta vs tors. theta energy: -3.695
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -88.835170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.835170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.068978 (E_RNA)
where:
Base-Base interactions energy: -55.434
where: short stacking energy: -17.891
Base-Backbone interact. energy: 0.235
local terms energy: -33.870479
where:
bonds (distance) C4'-P energy: -6.478
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -6.841
flat angles P-C4'-P energy: -7.021
tors. eta vs tors. theta energy: -5.151
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: 3
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -106.809709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.809709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.904878 (E_RNA)
where:
Base-Base interactions energy: -68.561
where: short stacking energy: -26.540
Base-Backbone interact. energy: -0.390
local terms energy: -37.954435
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -8.274
flat angles C4'-P-C4' energy: -8.602
flat angles P-C4'-P energy: -4.938
tors. eta vs tors. theta energy: -7.753
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -108.303637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.303637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.308745 (E_RNA)
where:
Base-Base interactions energy: -68.065
where: short stacking energy: -25.857
Base-Backbone interact. energy: -1.687
local terms energy: -38.556917
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -9.214
flat angles P-C4'-P energy: -7.057
tors. eta vs tors. theta energy: -5.716
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: 3, replica: 1
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -105.482060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.482060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.604498 (E_RNA)
where:
Base-Base interactions energy: -72.562
where: short stacking energy: -30.237
Base-Backbone interact. energy: -0.019
local terms energy: -33.024300
where:
bonds (distance) C4'-P energy: -5.294
bonds (distance) P-C4' energy: -6.784
flat angles C4'-P-C4' energy: -8.083
flat angles P-C4'-P energy: -3.127
tors. eta vs tors. theta energy: -9.736
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: 4, replica: 8
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -99.797317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.797317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.832797 (E_RNA)
where:
Base-Base interactions energy: -65.672
where: short stacking energy: -26.539
Base-Backbone interact. energy: -1.348
local terms energy: -32.812880
where:
bonds (distance) C4'-P energy: -4.541
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -6.460
flat angles P-C4'-P energy: -6.677
tors. eta vs tors. theta energy: -6.258
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: 6
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -97.927021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.927021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.985140 (E_RNA)
where:
Base-Base interactions energy: -67.455
where: short stacking energy: -28.196
Base-Backbone interact. energy: -1.712
local terms energy: -28.817920
where:
bonds (distance) C4'-P energy: 0.655
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -4.701
tors. eta vs tors. theta energy: -8.786
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: 5
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -102.011174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.011174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.011174 (E_RNA)
where:
Base-Base interactions energy: -67.962
where: short stacking energy: -27.219
Base-Backbone interact. energy: -0.001
local terms energy: -34.047646
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -8.386
flat angles C4'-P-C4' energy: -8.097
flat angles P-C4'-P energy: -2.614
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: 7, replica: 10
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -99.911088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.911088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.911392 (E_RNA)
where:
Base-Base interactions energy: -67.147
where: short stacking energy: -29.582
Base-Backbone interact. energy: -0.022
local terms energy: -32.741683
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -4.693
flat angles P-C4'-P energy: -4.397
tors. eta vs tors. theta energy: -9.222
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -98.679898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.679898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.702243 (E_RNA)
where:
Base-Base interactions energy: -61.324
where: short stacking energy: -20.594
Base-Backbone interact. energy: -0.398
local terms energy: -36.980739
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -8.514
flat angles C4'-P-C4' energy: -6.682
flat angles P-C4'-P energy: -6.849
tors. eta vs tors. theta energy: -7.394
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: 9
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -96.562423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.562423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.562423 (E_RNA)
where:
Base-Base interactions energy: -66.948
where: short stacking energy: -26.478
Base-Backbone interact. energy: -0.007
local terms energy: -29.607755
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -5.349
flat angles C4'-P-C4' energy: -6.866
flat angles P-C4'-P energy: -3.809
tors. eta vs tors. theta energy: -6.500
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -91.440058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.440058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.623531 (E_RNA)
where:
Base-Base interactions energy: -64.729
where: short stacking energy: -23.765
Base-Backbone interact. energy: -1.682
local terms energy: -25.212972
where:
bonds (distance) C4'-P energy: -5.820
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -3.594
flat angles P-C4'-P energy: -4.620
tors. eta vs tors. theta energy: -2.541
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -106.979683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.979683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.007027 (E_RNA)
where:
Base-Base interactions energy: -71.607
where: short stacking energy: -28.703
Base-Backbone interact. energy: -0.321
local terms energy: -35.078810
where:
bonds (distance) C4'-P energy: -7.663
bonds (distance) P-C4' energy: -7.089
flat angles C4'-P-C4' energy: -7.947
flat angles P-C4'-P energy: -4.499
tors. eta vs tors. theta energy: -7.883
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -107.572016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.572016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.572016 (E_RNA)
where:
Base-Base interactions energy: -72.148
where: short stacking energy: -31.520
Base-Backbone interact. energy: -0.020
local terms energy: -35.404181
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -7.969
flat angles P-C4'-P energy: -2.619
tors. eta vs tors. theta energy: -7.747
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -104.746449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.746449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.900278 (E_RNA)
where:
Base-Base interactions energy: -70.869
where: short stacking energy: -28.938
Base-Backbone interact. energy: 0.169
local terms energy: -34.199336
where:
bonds (distance) C4'-P energy: -7.124
bonds (distance) P-C4' energy: -7.910
flat angles C4'-P-C4' energy: -7.763
flat angles P-C4'-P energy: -4.847
tors. eta vs tors. theta energy: -6.554
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -100.462130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.462130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.462130 (E_RNA)
where:
Base-Base interactions energy: -67.784
where: short stacking energy: -28.727
Base-Backbone interact. energy: -1.344
local terms energy: -31.334452
where:
bonds (distance) C4'-P energy: -6.300
bonds (distance) P-C4' energy: -7.739
flat angles C4'-P-C4' energy: -7.649
flat angles P-C4'-P energy: -3.855
tors. eta vs tors. theta energy: -5.792
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -99.837319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.837319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.837319 (E_RNA)
where:
Base-Base interactions energy: -67.098
where: short stacking energy: -26.106
Base-Backbone interact. energy: -0.588
local terms energy: -32.152103
where:
bonds (distance) C4'-P energy: -6.938
bonds (distance) P-C4' energy: -7.140
flat angles C4'-P-C4' energy: -7.133
flat angles P-C4'-P energy: -4.805
tors. eta vs tors. theta energy: -6.135
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: 6
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -96.123457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.123457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.240465 (E_RNA)
where:
Base-Base interactions energy: -64.364
where: short stacking energy: -26.440
Base-Backbone interact. energy: -1.657
local terms energy: -30.219314
where:
bonds (distance) C4'-P energy: -5.109
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -5.081
flat angles P-C4'-P energy: -5.630
tors. eta vs tors. theta energy: -5.570
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: 48
Temperature: 1.200000
Total energy: -92.014288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.014288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.070687 (E_RNA)
where:
Base-Base interactions energy: -60.093
where: short stacking energy: -26.283
Base-Backbone interact. energy: -0.362
local terms energy: -31.616138
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -6.128
flat angles C4'-P-C4' energy: -5.547
flat angles P-C4'-P energy: -5.528
tors. eta vs tors. theta energy: -6.435
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -93.730816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.730816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.808398 (E_RNA)
where:
Base-Base interactions energy: -63.225
where: short stacking energy: -24.374
Base-Backbone interact. energy: -0.059
local terms energy: -30.524150
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -2.884
flat angles C4'-P-C4' energy: -8.739
flat angles P-C4'-P energy: -4.159
tors. eta vs tors. theta energy: -7.182
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: 9, replica: 9
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -89.791076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.791076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.861380 (E_RNA)
where:
Base-Base interactions energy: -60.190
where: short stacking energy: -28.670
Base-Backbone interact. energy: -0.173
local terms energy: -29.498593
where:
bonds (distance) C4'-P energy: -7.092
bonds (distance) P-C4' energy: -6.131
flat angles C4'-P-C4' energy: -7.205
flat angles P-C4'-P energy: -0.588
tors. eta vs tors. theta energy: -8.483
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -93.358763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.358763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.358763 (E_RNA)
where:
Base-Base interactions energy: -60.584
where: short stacking energy: -20.514
Base-Backbone interact. energy: -0.122
local terms energy: -32.652387
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -6.558
flat angles P-C4'-P energy: -2.887
tors. eta vs tors. theta energy: -6.224
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -108.046855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.046855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.081012 (E_RNA)
where:
Base-Base interactions energy: -72.605
where: short stacking energy: -29.874
Base-Backbone interact. energy: -1.202
local terms energy: -34.273919
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -5.639
flat angles C4'-P-C4' energy: -7.208
flat angles P-C4'-P energy: -5.448
tors. eta vs tors. theta energy: -8.258
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: 2, replica: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -106.947974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.947974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.991332 (E_RNA)
where:
Base-Base interactions energy: -70.834
where: short stacking energy: -28.686
Base-Backbone interact. energy: -0.691
local terms energy: -35.466043
where:
bonds (distance) C4'-P energy: -5.560
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.530
flat angles P-C4'-P energy: -3.569
tors. eta vs tors. theta energy: -8.487
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: 3
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -106.566042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.566042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.566042 (E_RNA)
where:
Base-Base interactions energy: -67.637
where: short stacking energy: -28.485
Base-Backbone interact. energy: -1.333
local terms energy: -37.596017
where:
bonds (distance) C4'-P energy: -7.845
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.195
flat angles P-C4'-P energy: -4.752
tors. eta vs tors. theta energy: -7.483
Dist. restrs. and SS energy: 0.000 (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: 49
Temperature: 1.050000
Total energy: -107.576077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.576077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.576077 (E_RNA)
where:
Base-Base interactions energy: -69.838
where: short stacking energy: -30.381
Base-Backbone interact. energy: -0.590
local terms energy: -37.147846
where:
bonds (distance) C4'-P energy: -7.330
bonds (distance) P-C4' energy: -7.995
flat angles C4'-P-C4' energy: -8.418
flat angles P-C4'-P energy: -4.175
tors. eta vs tors. theta energy: -9.229
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -101.134431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.134431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.136731 (E_RNA)
where:
Base-Base interactions energy: -67.955
where: short stacking energy: -29.746
Base-Backbone interact. energy: -0.151
local terms energy: -33.030708
where:
bonds (distance) C4'-P energy: -6.524
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -4.441
flat angles P-C4'-P energy: -5.938
tors. eta vs tors. theta energy: -7.233
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: 49
Temperature: 1.150000
Total energy: -100.245520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.245520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.283570 (E_RNA)
where:
Base-Base interactions energy: -64.519
where: short stacking energy: -23.469
Base-Backbone interact. energy: -0.399
local terms energy: -35.365492
where:
bonds (distance) C4'-P energy: -7.489
bonds (distance) P-C4' energy: -8.544
flat angles C4'-P-C4' energy: -6.902
flat angles P-C4'-P energy: -4.157
tors. eta vs tors. theta energy: -8.273
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -97.785052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.785052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.963185 (E_RNA)
where:
Base-Base interactions energy: -66.619
where: short stacking energy: -29.174
Base-Backbone interact. energy: -0.609
local terms energy: -30.734709
where:
bonds (distance) C4'-P energy: -6.334
bonds (distance) P-C4' energy: -6.957
flat angles C4'-P-C4' energy: -7.144
flat angles P-C4'-P energy: -2.719
tors. eta vs tors. theta energy: -7.580
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: 8, replica: 9
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -97.518060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.518060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.518060 (E_RNA)
where:
Base-Base interactions energy: -64.807
where: short stacking energy: -24.048
Base-Backbone interact. energy: -1.722
local terms energy: -30.988638
where:
bonds (distance) C4'-P energy: -6.454
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -7.423
flat angles P-C4'-P energy: -4.914
tors. eta vs tors. theta energy: -4.844
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -95.132401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.132401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.168629 (E_RNA)
where:
Base-Base interactions energy: -66.119
where: short stacking energy: -30.041
Base-Backbone interact. energy: -0.638
local terms energy: -28.411833
where:
bonds (distance) C4'-P energy: -1.354
bonds (distance) P-C4' energy: -7.622
flat angles C4'-P-C4' energy: -5.303
flat angles P-C4'-P energy: -5.485
tors. eta vs tors. theta energy: -8.648
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -90.022327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.022327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.069841 (E_RNA)
where:
Base-Base interactions energy: -59.292
where: short stacking energy: -19.663
Base-Backbone interact. energy: -0.002
local terms energy: -30.776395
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -6.464
flat angles C4'-P-C4' energy: -8.424
flat angles P-C4'-P energy: -3.437
tors. eta vs tors. theta energy: -4.685
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: 1
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -105.670115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.670115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.671151 (E_RNA)
where:
Base-Base interactions energy: -67.289
where: short stacking energy: -30.802
Base-Backbone interact. energy: -0.872
local terms energy: -37.510237
where:
bonds (distance) C4'-P energy: -6.682
bonds (distance) P-C4' energy: -9.595
flat angles C4'-P-C4' energy: -8.167
flat angles P-C4'-P energy: -5.117
tors. eta vs tors. theta energy: -7.950
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: 50
Temperature: 0.950000
Total energy: -107.923152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.923152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.942638 (E_RNA)
where:
Base-Base interactions energy: -71.471
where: short stacking energy: -31.102
Base-Backbone interact. energy: -0.001
local terms energy: -36.471294
where:
bonds (distance) C4'-P energy: -9.376
bonds (distance) P-C4' energy: -6.079
flat angles C4'-P-C4' energy: -7.484
flat angles P-C4'-P energy: -4.762
tors. eta vs tors. theta energy: -8.770
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: 3, replica: 5
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -105.567681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.567681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.577166 (E_RNA)
where:
Base-Base interactions energy: -68.200
where: short stacking energy: -26.873
Base-Backbone interact. energy: -0.052
local terms energy: -37.324435
where:
bonds (distance) C4'-P energy: -7.968
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -7.449
flat angles P-C4'-P energy: -5.158
tors. eta vs tors. theta energy: -8.578
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: 3
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -103.174784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.174784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.338624 (E_RNA)
where:
Base-Base interactions energy: -67.056
where: short stacking energy: -27.753
Base-Backbone interact. energy: -0.192
local terms energy: -36.090687
where:
bonds (distance) C4'-P energy: -7.940
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -7.348
flat angles P-C4'-P energy: -5.276
tors. eta vs tors. theta energy: -7.148
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: 5, replica: 4
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -102.729094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.729094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.744322 (E_RNA)
where:
Base-Base interactions energy: -65.953
where: short stacking energy: -28.276
Base-Backbone interact. energy: -0.740
local terms energy: -36.051399
where:
bonds (distance) C4'-P energy: -8.279
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -4.961
flat angles P-C4'-P energy: -4.905
tors. eta vs tors. theta energy: -8.554
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -103.401774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.401774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.487612 (E_RNA)
where:
Base-Base interactions energy: -69.380
where: short stacking energy: -25.505
Base-Backbone interact. energy: -0.474
local terms energy: -33.633665
where:
bonds (distance) C4'-P energy: -7.606
bonds (distance) P-C4' energy: -6.054
flat angles C4'-P-C4' energy: -8.112
flat angles P-C4'-P energy: -5.112
tors. eta vs tors. theta energy: -6.750
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -100.402472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.402472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.465955 (E_RNA)
where:
Base-Base interactions energy: -65.990
where: short stacking energy: -30.141
Base-Backbone interact. energy: -0.337
local terms energy: -34.138508
where:
bonds (distance) C4'-P energy: -6.338
bonds (distance) P-C4' energy: -7.315
flat angles C4'-P-C4' energy: -8.109
flat angles P-C4'-P energy: -6.532
tors. eta vs tors. theta energy: -5.844
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: 6
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -97.149645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.149645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.156803 (E_RNA)
where:
Base-Base interactions energy: -64.043
where: short stacking energy: -26.848
Base-Backbone interact. energy: -0.000
local terms energy: -33.113619
where:
bonds (distance) C4'-P energy: -5.501
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -8.516
flat angles P-C4'-P energy: -3.088
tors. eta vs tors. theta energy: -8.289
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -92.611271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.611271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.679285 (E_RNA)
where:
Base-Base interactions energy: -63.248
where: short stacking energy: -22.992
Base-Backbone interact. energy: -1.125
local terms energy: -28.306355
where:
bonds (distance) C4'-P energy: -5.219
bonds (distance) P-C4' energy: -7.147
flat angles C4'-P-C4' energy: -5.842
flat angles P-C4'-P energy: -4.571
tors. eta vs tors. theta energy: -5.527
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: 10
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -85.481084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.481084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.556648 (E_RNA)
where:
Base-Base interactions energy: -55.405
where: short stacking energy: -26.453
Base-Backbone interact. energy: -0.025
local terms energy: -30.126658
where:
bonds (distance) C4'-P energy: -7.339
bonds (distance) P-C4' energy: -7.538
flat angles C4'-P-C4' energy: -5.514
flat angles P-C4'-P energy: -4.375
tors. eta vs tors. theta energy: -5.361
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -112.742942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.742942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.902341 (E_RNA)
where:
Base-Base interactions energy: -74.660
where: short stacking energy: -34.005
Base-Backbone interact. energy: -0.790
local terms energy: -37.453274
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -6.858
flat angles P-C4'-P energy: -4.401
tors. eta vs tors. theta energy: -9.292
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: 2, replica: 5
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -106.541884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.541884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.576537 (E_RNA)
where:
Base-Base interactions energy: -68.566
where: short stacking energy: -30.095
Base-Backbone interact. energy: -1.285
local terms energy: -36.725624
where:
bonds (distance) C4'-P energy: -7.700
bonds (distance) P-C4' energy: -6.674
flat angles C4'-P-C4' energy: -6.478
flat angles P-C4'-P energy: -6.900
tors. eta vs tors. theta energy: -8.972
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -105.017249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.017249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.017249 (E_RNA)
where:
Base-Base interactions energy: -66.484
where: short stacking energy: -24.926
Base-Backbone interact. energy: -0.819
local terms energy: -37.713915
where:
bonds (distance) C4'-P energy: -9.153
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -9.325
flat angles P-C4'-P energy: -3.851
tors. eta vs tors. theta energy: -6.294
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -103.856634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.856634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.856634 (E_RNA)
where:
Base-Base interactions energy: -72.867
where: short stacking energy: -31.899
Base-Backbone interact. energy: -0.282
local terms energy: -30.707650
where:
bonds (distance) C4'-P energy: -4.202
bonds (distance) P-C4' energy: -8.319
flat angles C4'-P-C4' energy: -7.888
flat angles P-C4'-P energy: -2.979
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: 5, replica: 3
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -103.940304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.940304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.962928 (E_RNA)
where:
Base-Base interactions energy: -70.148
where: short stacking energy: -29.188
Base-Backbone interact. energy: -0.527
local terms energy: -33.287983
where:
bonds (distance) C4'-P energy: -6.329
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -2.969
flat angles P-C4'-P energy: -5.602
tors. eta vs tors. theta energy: -10.105
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: 8
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -101.842581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.842581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.842581 (E_RNA)
where:
Base-Base interactions energy: -70.013
where: short stacking energy: -26.506
Base-Backbone interact. energy: -0.543
local terms energy: -31.285794
where:
bonds (distance) C4'-P energy: -5.847
bonds (distance) P-C4' energy: -7.824
flat angles C4'-P-C4' energy: -6.024
flat angles P-C4'-P energy: -3.484
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: 7, replica: 9
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -96.478133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.478133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.478133 (E_RNA)
where:
Base-Base interactions energy: -64.081
where: short stacking energy: -23.690
Base-Backbone interact. energy: -0.043
local terms energy: -32.354087
where:
bonds (distance) C4'-P energy: -5.741
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -6.937
flat angles P-C4'-P energy: -3.506
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: 8, replica: 2
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -94.829374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.829374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.856043 (E_RNA)
where:
Base-Base interactions energy: -60.663
where: short stacking energy: -24.645
Base-Backbone interact. energy: -0.002
local terms energy: -34.191045
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.924
flat angles P-C4'-P energy: -3.835
tors. eta vs tors. theta energy: -4.194
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -93.414368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.414368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.429244 (E_RNA)
where:
Base-Base interactions energy: -65.062
where: short stacking energy: -24.004
Base-Backbone interact. energy: -1.388
local terms energy: -26.979413
where:
bonds (distance) C4'-P energy: -4.728
bonds (distance) P-C4' energy: -7.364
flat angles C4'-P-C4' energy: -6.470
flat angles P-C4'-P energy: -4.881
tors. eta vs tors. theta energy: -3.537
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -85.634262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.634262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.809643 (E_RNA)
where:
Base-Base interactions energy: -58.848
where: short stacking energy: -24.878
Base-Backbone interact. energy: -0.734
local terms energy: -26.228177
where:
bonds (distance) C4'-P energy: -6.330
bonds (distance) P-C4' energy: -4.547
flat angles C4'-P-C4' energy: -7.753
flat angles P-C4'-P energy: -1.346
tors. eta vs tors. theta energy: -6.252
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -109.002705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.002705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.410754 (E_RNA)
where:
Base-Base interactions energy: -69.924
where: short stacking energy: -29.684
Base-Backbone interact. energy: -1.285
local terms energy: -38.202027
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -8.535
flat angles C4'-P-C4' energy: -7.073
flat angles P-C4'-P energy: -5.793
tors. eta vs tors. theta energy: -8.646
Dist. restrs. and SS energy: 0.408 (S_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: 52
Temperature: 0.950000
Total energy: -106.411038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.411038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.411038 (E_RNA)
where:
Base-Base interactions energy: -70.914
where: short stacking energy: -30.647
Base-Backbone interact. energy: -0.000
local terms energy: -35.496850
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -8.436
flat angles C4'-P-C4' energy: -6.061
flat angles P-C4'-P energy: -5.977
tors. eta vs tors. theta energy: -6.876
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -107.233147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.233147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.286133 (E_RNA)
where:
Base-Base interactions energy: -70.978
where: short stacking energy: -29.356
Base-Backbone interact. energy: -0.213
local terms energy: -36.095572
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -5.444
flat angles P-C4'-P energy: -4.564
tors. eta vs tors. theta energy: -7.677
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -106.524253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.524253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.524253 (E_RNA)
where:
Base-Base interactions energy: -71.479
where: short stacking energy: -29.004
Base-Backbone interact. energy: 0.448
local terms energy: -35.493232
where:
bonds (distance) C4'-P energy: -5.734
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.914
flat angles P-C4'-P energy: -4.155
tors. eta vs tors. theta energy: -8.603
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -103.381506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.381506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.401864 (E_RNA)
where:
Base-Base interactions energy: -67.496
where: short stacking energy: -29.109
Base-Backbone interact. energy: -0.536
local terms energy: -35.370143
where:
bonds (distance) C4'-P energy: -8.751
bonds (distance) P-C4' energy: -7.293
flat angles C4'-P-C4' energy: -5.900
flat angles P-C4'-P energy: -5.160
tors. eta vs tors. theta energy: -8.265
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -99.659060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.659060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.264777 (E_RNA)
where:
Base-Base interactions energy: -64.851
where: short stacking energy: -30.734
Base-Backbone interact. energy: -0.048
local terms energy: -35.365463
where:
bonds (distance) C4'-P energy: -5.315
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -8.332
flat angles P-C4'-P energy: -5.969
tors. eta vs tors. theta energy: -7.535
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -102.110877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.110877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.110877 (E_RNA)
where:
Base-Base interactions energy: -69.780
where: short stacking energy: -27.117
Base-Backbone interact. energy: -0.043
local terms energy: -32.287988
where:
bonds (distance) C4'-P energy: -8.714
bonds (distance) P-C4' energy: -6.189
flat angles C4'-P-C4' energy: -7.053
flat angles P-C4'-P energy: -2.881
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: 8, replica: 9
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -99.120934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.120934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.132993 (E_RNA)
where:
Base-Base interactions energy: -65.027
where: short stacking energy: -27.662
Base-Backbone interact. energy: -0.046
local terms energy: -34.059782
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -5.412
flat angles P-C4'-P energy: -5.692
tors. eta vs tors. theta energy: -5.357
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: 6
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -93.023407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.023407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.023407 (E_RNA)
where:
Base-Base interactions energy: -62.308
where: short stacking energy: -21.666
Base-Backbone interact. energy: -0.328
local terms energy: -30.387476
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -6.776
flat angles C4'-P-C4' energy: -8.954
flat angles P-C4'-P energy: -1.742
tors. eta vs tors. theta energy: -5.720
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -94.997859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.997859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.024278 (E_RNA)
where:
Base-Base interactions energy: -65.022
where: short stacking energy: -23.937
Base-Backbone interact. energy: -0.598
local terms energy: -29.404713
where:
bonds (distance) C4'-P energy: -5.225
bonds (distance) P-C4' energy: -4.460
flat angles C4'-P-C4' energy: -8.913
flat angles P-C4'-P energy: -4.399
tors. eta vs tors. theta energy: -6.407
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -108.649981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.649981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.685661 (E_RNA)
where:
Base-Base interactions energy: -73.330
where: short stacking energy: -30.554
Base-Backbone interact. energy: -0.498
local terms energy: -34.858044
where:
bonds (distance) C4'-P energy: -7.671
bonds (distance) P-C4' energy: -8.389
flat angles C4'-P-C4' energy: -6.177
flat angles P-C4'-P energy: -3.687
tors. eta vs tors. theta energy: -8.934
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: 53
Temperature: 0.950000
Total energy: -107.664798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.664798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.664798 (E_RNA)
where:
Base-Base interactions energy: -70.453
where: short stacking energy: -30.279
Base-Backbone interact. energy: -1.251
local terms energy: -35.961212
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -7.625
flat angles C4'-P-C4' energy: -6.646
flat angles P-C4'-P energy: -7.011
tors. eta vs tors. theta energy: -6.330
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -107.705186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.705186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.705186 (E_RNA)
where:
Base-Base interactions energy: -73.242
where: short stacking energy: -29.640
Base-Backbone interact. energy: -0.001
local terms energy: -34.462028
where:
bonds (distance) C4'-P energy: -6.421
bonds (distance) P-C4' energy: -6.911
flat angles C4'-P-C4' energy: -8.487
flat angles P-C4'-P energy: -5.381
tors. eta vs tors. theta energy: -7.263
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: 7
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -102.506204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.506204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.533407 (E_RNA)
where:
Base-Base interactions energy: -70.339
where: short stacking energy: -28.161
Base-Backbone interact. energy: -0.003
local terms energy: -32.191501
where:
bonds (distance) C4'-P energy: -7.228
bonds (distance) P-C4' energy: -6.159
flat angles C4'-P-C4' energy: -6.903
flat angles P-C4'-P energy: -3.808
tors. eta vs tors. theta energy: -8.094
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -102.751990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.751990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.992195 (E_RNA)
where:
Base-Base interactions energy: -66.199
where: short stacking energy: -25.730
Base-Backbone interact. energy: -0.294
local terms energy: -36.499149
where:
bonds (distance) C4'-P energy: -7.836
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -7.987
flat angles P-C4'-P energy: -5.632
tors. eta vs tors. theta energy: -7.944
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -98.462772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.462772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.484168 (E_RNA)
where:
Base-Base interactions energy: -66.606
where: short stacking energy: -26.442
Base-Backbone interact. energy: -0.429
local terms energy: -31.449902
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -6.367
flat angles C4'-P-C4' energy: -5.844
flat angles P-C4'-P energy: -3.554
tors. eta vs tors. theta energy: -7.297
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -99.737028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.737028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.737028 (E_RNA)
where:
Base-Base interactions energy: -67.168
where: short stacking energy: -27.255
Base-Backbone interact. energy: -0.581
local terms energy: -31.988845
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -6.871
flat angles C4'-P-C4' energy: -7.152
flat angles P-C4'-P energy: -3.267
tors. eta vs tors. theta energy: -7.131
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -96.521078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.521078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.565153 (E_RNA)
where:
Base-Base interactions energy: -61.603
where: short stacking energy: -28.227
Base-Backbone interact. energy: -0.554
local terms energy: -34.408514
where:
bonds (distance) C4'-P energy: -5.912
bonds (distance) P-C4' energy: -8.615
flat angles C4'-P-C4' energy: -7.593
flat angles P-C4'-P energy: -5.784
tors. eta vs tors. theta energy: -6.505
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -84.802535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.802535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.767476 (E_RNA)
where:
Base-Base interactions energy: -55.705
where: short stacking energy: -17.639
Base-Backbone interact. energy: -0.025
local terms energy: -30.038063
where:
bonds (distance) C4'-P energy: -6.201
bonds (distance) P-C4' energy: -8.308
flat angles C4'-P-C4' energy: -4.726
flat angles P-C4'-P energy: -3.242
tors. eta vs tors. theta energy: -7.560
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -93.214665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.214665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.214665 (E_RNA)
where:
Base-Base interactions energy: -61.177
where: short stacking energy: -24.378
Base-Backbone interact. energy: -1.038
local terms energy: -30.999922
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -5.603
flat angles P-C4'-P energy: -6.323
tors. eta vs tors. theta energy: -3.401
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -109.257329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.257329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.257329 (E_RNA)
where:
Base-Base interactions energy: -72.050
where: short stacking energy: -29.455
Base-Backbone interact. energy: -0.007
local terms energy: -37.200169
where:
bonds (distance) C4'-P energy: -9.144
bonds (distance) P-C4' energy: -8.054
flat angles C4'-P-C4' energy: -8.402
flat angles P-C4'-P energy: -5.371
tors. eta vs tors. theta energy: -6.229
Dist. restrs. and SS energy: -0.000 (S_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: 54
Temperature: 0.950000
Total energy: -111.420717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.420717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.426050 (E_RNA)
where:
Base-Base interactions energy: -75.706
where: short stacking energy: -31.975
Base-Backbone interact. energy: -0.623
local terms energy: -35.097516
where:
bonds (distance) C4'-P energy: -8.296
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -6.037
flat angles P-C4'-P energy: -6.344
tors. eta vs tors. theta energy: -6.017
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: 7
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -104.322343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.322343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.370357 (E_RNA)
where:
Base-Base interactions energy: -67.494
where: short stacking energy: -30.321
Base-Backbone interact. energy: -0.000
local terms energy: -36.876382
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.808
flat angles C4'-P-C4' energy: -5.534
flat angles P-C4'-P energy: -6.629
tors. eta vs tors. theta energy: -7.100
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -103.245118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.245118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.277604 (E_RNA)
where:
Base-Base interactions energy: -64.778
where: short stacking energy: -27.792
Base-Backbone interact. energy: -1.232
local terms energy: -37.268193
where:
bonds (distance) C4'-P energy: -5.353
bonds (distance) P-C4' energy: -8.178
flat angles C4'-P-C4' energy: -7.331
flat angles P-C4'-P energy: -6.693
tors. eta vs tors. theta energy: -9.712
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -108.544581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.544581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.557950 (E_RNA)
where:
Base-Base interactions energy: -74.457
where: short stacking energy: -30.854
Base-Backbone interact. energy: -1.107
local terms energy: -32.993853
where:
bonds (distance) C4'-P energy: -5.626
bonds (distance) P-C4' energy: -7.238
flat angles C4'-P-C4' energy: -6.132
flat angles P-C4'-P energy: -6.384
tors. eta vs tors. theta energy: -7.614
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -101.898746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.898746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.926272 (E_RNA)
where:
Base-Base interactions energy: -66.559
where: short stacking energy: -25.164
Base-Backbone interact. energy: -0.102
local terms energy: -35.265137
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -8.510
flat angles C4'-P-C4' energy: -8.500
flat angles P-C4'-P energy: -3.007
tors. eta vs tors. theta energy: -7.147
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -94.599955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.599955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.653940 (E_RNA)
where:
Base-Base interactions energy: -66.431
where: short stacking energy: -23.902
Base-Backbone interact. energy: -0.316
local terms energy: -27.907130
where:
bonds (distance) C4'-P energy: -7.438
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -3.280
flat angles P-C4'-P energy: -3.084
tors. eta vs tors. theta energy: -5.677
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: 3
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -99.470680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.470680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.470680 (E_RNA)
where:
Base-Base interactions energy: -67.509
where: short stacking energy: -28.787
Base-Backbone interact. energy: -1.638
local terms energy: -30.323269
where:
bonds (distance) C4'-P energy: -6.951
bonds (distance) P-C4' energy: -9.073
flat angles C4'-P-C4' energy: -4.189
flat angles P-C4'-P energy: -2.803
tors. eta vs tors. theta energy: -7.308
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -88.787079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.787079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.120230 (E_RNA)
where:
Base-Base interactions energy: -61.819
where: short stacking energy: -23.204
Base-Backbone interact. energy: -0.218
local terms energy: -27.083298
where:
bonds (distance) C4'-P energy: -7.485
bonds (distance) P-C4' energy: -4.918
flat angles C4'-P-C4' energy: -8.302
flat angles P-C4'-P energy: -2.731
tors. eta vs tors. theta energy: -3.647
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -95.084042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.084042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.084042 (E_RNA)
where:
Base-Base interactions energy: -65.083
where: short stacking energy: -26.810
Base-Backbone interact. energy: -0.042
local terms energy: -29.959117
where:
bonds (distance) C4'-P energy: -4.968
bonds (distance) P-C4' energy: -7.524
flat angles C4'-P-C4' energy: -6.634
flat angles P-C4'-P energy: -4.836
tors. eta vs tors. theta energy: -5.997
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: 1, replica: 4
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -107.414276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.414276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.443416 (E_RNA)
where:
Base-Base interactions energy: -69.985
where: short stacking energy: -28.519
Base-Backbone interact. energy: -1.699
local terms energy: -35.758931
where:
bonds (distance) C4'-P energy: -7.915
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -5.493
flat angles P-C4'-P energy: -6.544
tors. eta vs tors. theta energy: -6.747
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -107.683162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.683162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.736508 (E_RNA)
where:
Base-Base interactions energy: -70.283
where: short stacking energy: -28.798
Base-Backbone interact. energy: -1.559
local terms energy: -35.894057
where:
bonds (distance) C4'-P energy: -7.286
bonds (distance) P-C4' energy: -9.330
flat angles C4'-P-C4' energy: -7.370
flat angles P-C4'-P energy: -6.810
tors. eta vs tors. theta energy: -5.097
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: 5
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -104.589391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.589391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.589391 (E_RNA)
where:
Base-Base interactions energy: -67.255
where: short stacking energy: -25.041
Base-Backbone interact. energy: -1.994
local terms energy: -35.341145
where:
bonds (distance) C4'-P energy: -5.092
bonds (distance) P-C4' energy: -8.101
flat angles C4'-P-C4' energy: -7.826
flat angles P-C4'-P energy: -4.283
tors. eta vs tors. theta energy: -10.039
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -107.172396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.172396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.386380 (E_RNA)
where:
Base-Base interactions energy: -72.622
where: short stacking energy: -30.782
Base-Backbone interact. energy: -1.116
local terms energy: -33.648100
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -5.973
flat angles C4'-P-C4' energy: -8.397
flat angles P-C4'-P energy: -3.176
tors. eta vs tors. theta energy: -8.178
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: 5, replica: 1
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -99.125694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.125694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.227784 (E_RNA)
where:
Base-Base interactions energy: -66.108
where: short stacking energy: -27.303
Base-Backbone interact. energy: -0.560
local terms energy: -32.559490
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -5.436
flat angles P-C4'-P energy: -6.521
tors. eta vs tors. theta energy: -5.195
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: 8
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -98.990601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.990601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.990601 (E_RNA)
where:
Base-Base interactions energy: -66.371
where: short stacking energy: -24.355
Base-Backbone interact. energy: -0.040
local terms energy: -32.579312
where:
bonds (distance) C4'-P energy: -6.301
bonds (distance) P-C4' energy: -5.419
flat angles C4'-P-C4' energy: -7.976
flat angles P-C4'-P energy: -5.672
tors. eta vs tors. theta energy: -7.211
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: 7, replica: 6
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -102.432419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.432419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.455592 (E_RNA)
where:
Base-Base interactions energy: -68.705
where: short stacking energy: -33.204
Base-Backbone interact. energy: -0.604
local terms energy: -33.145995
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -7.604
flat angles P-C4'-P energy: -4.466
tors. eta vs tors. theta energy: -6.030
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: 3
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -92.275409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.275409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.282187 (E_RNA)
where:
Base-Base interactions energy: -58.272
where: short stacking energy: -21.432
Base-Backbone interact. energy: -0.659
local terms energy: -33.350985
where:
bonds (distance) C4'-P energy: -7.320
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -7.894
flat angles P-C4'-P energy: -4.525
tors. eta vs tors. theta energy: -5.919
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -94.771098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.771098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.881761 (E_RNA)
where:
Base-Base interactions energy: -60.620
where: short stacking energy: -26.513
Base-Backbone interact. energy: 0.074
local terms energy: -34.336536
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -7.559
flat angles C4'-P-C4' energy: -8.172
flat angles P-C4'-P energy: -5.973
tors. eta vs tors. theta energy: -4.975
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: 10, replica: 9
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -92.758263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.758263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.758263 (E_RNA)
where:
Base-Base interactions energy: -61.838
where: short stacking energy: -22.101
Base-Backbone interact. energy: -0.001
local terms energy: -30.918775
where:
bonds (distance) C4'-P energy: -4.193
bonds (distance) P-C4' energy: -5.765
flat angles C4'-P-C4' energy: -6.860
flat angles P-C4'-P energy: -6.508
tors. eta vs tors. theta energy: -7.593
Dist. restrs. and SS energy: 0.000 (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: 56
Temperature: 0.900000
Total energy: -106.233085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.233085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.233085 (E_RNA)
where:
Base-Base interactions energy: -70.980
where: short stacking energy: -29.565
Base-Backbone interact. energy: -1.873
local terms energy: -33.379674
where:
bonds (distance) C4'-P energy: -8.043
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -8.233
flat angles P-C4'-P energy: -3.645
tors. eta vs tors. theta energy: -5.766
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -105.065807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.065807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.072141 (E_RNA)
where:
Base-Base interactions energy: -67.684
where: short stacking energy: -28.791
Base-Backbone interact. energy: -2.327
local terms energy: -35.060877
where:
bonds (distance) C4'-P energy: -8.164
bonds (distance) P-C4' energy: -8.504
flat angles C4'-P-C4' energy: -6.582
flat angles P-C4'-P energy: -6.654
tors. eta vs tors. theta energy: -5.158
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -105.033696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.033696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.042209 (E_RNA)
where:
Base-Base interactions energy: -66.546
where: short stacking energy: -27.136
Base-Backbone interact. energy: -1.365
local terms energy: -37.130295
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -6.911
flat angles C4'-P-C4' energy: -8.516
flat angles P-C4'-P energy: -5.351
tors. eta vs tors. theta energy: -7.734
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: 5
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -104.224337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.224337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.258453 (E_RNA)
where:
Base-Base interactions energy: -69.896
where: short stacking energy: -28.177
Base-Backbone interact. energy: -0.486
local terms energy: -33.876646
where:
bonds (distance) C4'-P energy: -8.789
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -5.204
flat angles P-C4'-P energy: -5.359
tors. eta vs tors. theta energy: -5.931
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -101.595812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.595812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.600050 (E_RNA)
where:
Base-Base interactions energy: -66.242
where: short stacking energy: -28.354
Base-Backbone interact. energy: -0.028
local terms energy: -35.329811
where:
bonds (distance) C4'-P energy: -7.116
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.832
flat angles P-C4'-P energy: -3.533
tors. eta vs tors. theta energy: -7.760
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -102.731866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.731866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.748314 (E_RNA)
where:
Base-Base interactions energy: -62.496
where: short stacking energy: -27.950
Base-Backbone interact. energy: -0.017
local terms energy: -40.235372
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.533
flat angles P-C4'-P energy: -6.534
tors. eta vs tors. theta energy: -7.436
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: 7, replica: 3
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -90.882725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.882725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.115996 (E_RNA)
where:
Base-Base interactions energy: -61.021
where: short stacking energy: -26.801
Base-Backbone interact. energy: -0.035
local terms energy: -30.059502
where:
bonds (distance) C4'-P energy: -6.044
bonds (distance) P-C4' energy: -7.526
flat angles C4'-P-C4' energy: -7.573
flat angles P-C4'-P energy: -3.743
tors. eta vs tors. theta energy: -5.173
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: 8, replica: 6
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -96.469555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.469555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.561565 (E_RNA)
where:
Base-Base interactions energy: -61.004
where: short stacking energy: -22.549
Base-Backbone interact. energy: -0.655
local terms energy: -34.902286
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -6.690
flat angles P-C4'-P energy: -5.153
tors. eta vs tors. theta energy: -6.168
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -89.824504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.824504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.050231 (E_RNA)
where:
Base-Base interactions energy: -59.898
where: short stacking energy: -22.356
Base-Backbone interact. energy: -0.085
local terms energy: -30.067011
where:
bonds (distance) C4'-P energy: -5.169
bonds (distance) P-C4' energy: -6.125
flat angles C4'-P-C4' energy: -6.012
flat angles P-C4'-P energy: -5.015
tors. eta vs tors. theta energy: -7.746
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -76.973450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.973450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.670904 (E_RNA)
where:
Base-Base interactions energy: -44.851
where: short stacking energy: -21.497
Base-Backbone interact. energy: -0.015
local terms energy: -32.805200
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -7.760
flat angles C4'-P-C4' energy: -6.466
flat angles P-C4'-P energy: -4.442
tors. eta vs tors. theta energy: -5.580
Dist. restrs. and SS energy: 0.697 (S_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: 57
Temperature: 0.900000
Total energy: -107.768562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.768562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.768562 (E_RNA)
where:
Base-Base interactions energy: -74.305
where: short stacking energy: -31.993
Base-Backbone interact. energy: -0.861
local terms energy: -32.602280
where:
bonds (distance) C4'-P energy: -5.402
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -7.370
flat angles P-C4'-P energy: -3.051
tors. eta vs tors. theta energy: -7.481
Dist. restrs. and SS energy: -0.000 (S_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: 57
Temperature: 0.950000
Total energy: -106.481130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.481130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.615766 (E_RNA)
where:
Base-Base interactions energy: -70.663
where: short stacking energy: -30.665
Base-Backbone interact. energy: -0.328
local terms energy: -35.624907
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.199
flat angles P-C4'-P energy: -4.658
tors. eta vs tors. theta energy: -7.415
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: 3, replica: 7
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -104.270411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.270411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.270411 (E_RNA)
where:
Base-Base interactions energy: -64.519
where: short stacking energy: -23.519
Base-Backbone interact. energy: -1.221
local terms energy: -38.530008
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -8.572
flat angles C4'-P-C4' energy: -8.917
flat angles P-C4'-P energy: -6.981
tors. eta vs tors. theta energy: -6.136
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -105.519509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.519509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.535473 (E_RNA)
where:
Base-Base interactions energy: -72.396
where: short stacking energy: -29.341
Base-Backbone interact. energy: -0.944
local terms energy: -32.195976
where:
bonds (distance) C4'-P energy: -5.229
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -7.722
flat angles P-C4'-P energy: -3.483
tors. eta vs tors. theta energy: -6.468
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: 5
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -104.683674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.683674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.790606 (E_RNA)
where:
Base-Base interactions energy: -69.349
where: short stacking energy: -26.361
Base-Backbone interact. energy: -0.793
local terms energy: -34.648989
where:
bonds (distance) C4'-P energy: -9.153
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -7.251
flat angles P-C4'-P energy: -3.622
tors. eta vs tors. theta energy: -5.765
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: 6, replica: 1
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -104.345148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.345148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.389616 (E_RNA)
where:
Base-Base interactions energy: -70.400
where: short stacking energy: -28.975
Base-Backbone interact. energy: -1.000
local terms energy: -32.989201
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -6.778
flat angles C4'-P-C4' energy: -6.342
flat angles P-C4'-P energy: -5.659
tors. eta vs tors. theta energy: -7.086
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -93.962108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.962108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.962108 (E_RNA)
where:
Base-Base interactions energy: -62.304
where: short stacking energy: -21.336
Base-Backbone interact. energy: -0.010
local terms energy: -31.648319
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -6.838
flat angles P-C4'-P energy: -7.099
tors. eta vs tors. theta energy: -2.210
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -94.803710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.803710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.820556 (E_RNA)
where:
Base-Base interactions energy: -61.083
where: short stacking energy: -25.235
Base-Backbone interact. energy: -0.240
local terms energy: -33.497767
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -5.657
flat angles C4'-P-C4' energy: -7.602
flat angles P-C4'-P energy: -4.157
tors. eta vs tors. theta energy: -7.687
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: 6
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -87.574011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.574011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.574011 (E_RNA)
where:
Base-Base interactions energy: -58.757
where: short stacking energy: -19.967
Base-Backbone interact. energy: -1.021
local terms energy: -27.796766
where:
bonds (distance) C4'-P energy: -5.882
bonds (distance) P-C4' energy: -8.805
flat angles C4'-P-C4' energy: -5.432
flat angles P-C4'-P energy: -2.696
tors. eta vs tors. theta energy: -4.982
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -88.532340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.532340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.866100 (E_RNA)
where:
Base-Base interactions energy: -55.175
where: short stacking energy: -23.310
Base-Backbone interact. energy: -0.473
local terms energy: -33.217310
where:
bonds (distance) C4'-P energy: -6.346
bonds (distance) P-C4' energy: -8.570
flat angles C4'-P-C4' energy: -7.288
flat angles P-C4'-P energy: -6.969
tors. eta vs tors. theta energy: -4.044
Dist. restrs. and SS energy: 0.334 (S_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: 58
Temperature: 0.900000
Total energy: -112.982855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.982855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.993212 (E_RNA)
where:
Base-Base interactions energy: -70.458
where: short stacking energy: -28.403
Base-Backbone interact. energy: -1.224
local terms energy: -41.311074
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -6.744
tors. eta vs tors. theta energy: -9.614
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: 4
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -107.070195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.070195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.070195 (E_RNA)
where:
Base-Base interactions energy: -74.289
where: short stacking energy: -32.045
Base-Backbone interact. energy: -0.418
local terms energy: -32.363979
where:
bonds (distance) C4'-P energy: -6.193
bonds (distance) P-C4' energy: -8.798
flat angles C4'-P-C4' energy: -8.856
flat angles P-C4'-P energy: -0.485
tors. eta vs tors. theta energy: -8.032
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -104.899108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.899108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.899108 (E_RNA)
where:
Base-Base interactions energy: -68.349
where: short stacking energy: -29.903
Base-Backbone interact. energy: -1.298
local terms energy: -35.251827
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -7.075
flat angles C4'-P-C4' energy: -7.988
flat angles P-C4'-P energy: -4.806
tors. eta vs tors. theta energy: -7.396
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -100.053234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.053234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.104133 (E_RNA)
where:
Base-Base interactions energy: -69.173
where: short stacking energy: -27.912
Base-Backbone interact. energy: 0.220
local terms energy: -31.151153
where:
bonds (distance) C4'-P energy: -6.059
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -8.359
flat angles P-C4'-P energy: -5.123
tors. eta vs tors. theta energy: -2.550
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: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -102.506031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.506031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.532564 (E_RNA)
where:
Base-Base interactions energy: -67.385
where: short stacking energy: -27.805
Base-Backbone interact. energy: -0.013
local terms energy: -35.135462
where:
bonds (distance) C4'-P energy: -6.818
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.514
flat angles P-C4'-P energy: -3.796
tors. eta vs tors. theta energy: -7.663
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -103.774755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.774755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.982864 (E_RNA)
where:
Base-Base interactions energy: -64.908
where: short stacking energy: -33.669
Base-Backbone interact. energy: -0.493
local terms energy: -38.581045
where:
bonds (distance) C4'-P energy: -5.651
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -8.915
flat angles P-C4'-P energy: -6.615
tors. eta vs tors. theta energy: -8.083
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -98.464658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.464658 (E_RNA)
where:
Base-Base interactions energy: -67.575
where: short stacking energy: -27.475
Base-Backbone interact. energy: -0.010
local terms energy: -30.879559
where:
bonds (distance) C4'-P energy: -5.075
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -5.937
flat angles P-C4'-P energy: -6.304
tors. eta vs tors. theta energy: -4.482
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -95.282657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.282657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.455625 (E_RNA)
where:
Base-Base interactions energy: -62.835
where: short stacking energy: -21.560
Base-Backbone interact. energy: -0.141
local terms energy: -32.479553
where:
bonds (distance) C4'-P energy: -7.206
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -5.969
flat angles P-C4'-P energy: -3.928
tors. eta vs tors. theta energy: -7.339
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: 9, replica: 10
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -89.210195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.210195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.265707 (E_RNA)
where:
Base-Base interactions energy: -58.340
where: short stacking energy: -21.235
Base-Backbone interact. energy: -0.380
local terms energy: -30.545690
where:
bonds (distance) C4'-P energy: -8.549
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -6.453
flat angles P-C4'-P energy: -4.379
tors. eta vs tors. theta energy: -2.980
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: 58
Temperature: 1.350000
Total energy: -92.575416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.575416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.602489 (E_RNA)
where:
Base-Base interactions energy: -67.399
where: short stacking energy: -24.508
Base-Backbone interact. energy: -0.189
local terms energy: -25.014570
where:
bonds (distance) C4'-P energy: -0.658
bonds (distance) P-C4' energy: -4.270
flat angles C4'-P-C4' energy: -6.598
flat angles P-C4'-P energy: -6.248
tors. eta vs tors. theta energy: -7.240
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -109.800414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.800414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.808775 (E_RNA)
where:
Base-Base interactions energy: -72.002
where: short stacking energy: -30.012
Base-Backbone interact. energy: -0.004
local terms energy: -37.803047
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -7.145
flat angles P-C4'-P energy: -4.967
tors. eta vs tors. theta energy: -9.091
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -109.549635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.549635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.549635 (E_RNA)
where:
Base-Base interactions energy: -71.098
where: short stacking energy: -32.046
Base-Backbone interact. energy: -0.004
local terms energy: -38.447096
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -8.755
flat angles P-C4'-P energy: -4.317
tors. eta vs tors. theta energy: -8.018
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -106.802316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.802316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.852376 (E_RNA)
where:
Base-Base interactions energy: -70.135
where: short stacking energy: -26.509
Base-Backbone interact. energy: -0.019
local terms energy: -36.698245
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -8.689
flat angles P-C4'-P energy: -3.719
tors. eta vs tors. theta energy: -7.822
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -106.172238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.172238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.172238 (E_RNA)
where:
Base-Base interactions energy: -73.592
where: short stacking energy: -32.579
Base-Backbone interact. energy: -0.502
local terms energy: -32.078192
where:
bonds (distance) C4'-P energy: -7.550
bonds (distance) P-C4' energy: -3.534
flat angles C4'-P-C4' energy: -5.275
flat angles P-C4'-P energy: -5.985
tors. eta vs tors. theta energy: -9.733
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -103.167920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.167920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.171027 (E_RNA)
where:
Base-Base interactions energy: -66.547
where: short stacking energy: -27.682
Base-Backbone interact. energy: -0.151
local terms energy: -36.472714
where:
bonds (distance) C4'-P energy: -5.820
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -9.149
flat angles P-C4'-P energy: -3.385
tors. eta vs tors. theta energy: -9.053
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -107.122126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.122126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.168914 (E_RNA)
where:
Base-Base interactions energy: -71.949
where: short stacking energy: -30.847
Base-Backbone interact. energy: -0.000
local terms energy: -35.219793
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -6.778
flat angles C4'-P-C4' energy: -8.404
flat angles P-C4'-P energy: -2.556
tors. eta vs tors. theta energy: -8.909
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -95.196815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.196815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.197213 (E_RNA)
where:
Base-Base interactions energy: -64.654
where: short stacking energy: -26.284
Base-Backbone interact. energy: -0.661
local terms energy: -29.881478
where:
bonds (distance) C4'-P energy: -4.267
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.489
flat angles P-C4'-P energy: -3.314
tors. eta vs tors. theta energy: -5.727
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -99.670146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.670146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.687014 (E_RNA)
where:
Base-Base interactions energy: -65.293
where: short stacking energy: -24.581
Base-Backbone interact. energy: -0.958
local terms energy: -33.436560
where:
bonds (distance) C4'-P energy: -6.354
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -6.797
flat angles P-C4'-P energy: -5.258
tors. eta vs tors. theta energy: -5.937
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: 3
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -87.594984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.594984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.830674 (E_RNA)
where:
Base-Base interactions energy: -57.116
where: short stacking energy: -21.175
Base-Backbone interact. energy: -0.506
local terms energy: -30.208286
where:
bonds (distance) C4'-P energy: -6.781
bonds (distance) P-C4' energy: -6.929
flat angles C4'-P-C4' energy: -3.825
flat angles P-C4'-P energy: -5.930
tors. eta vs tors. theta energy: -6.742
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -93.334187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.334187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.469252 (E_RNA)
where:
Base-Base interactions energy: -61.327
where: short stacking energy: -24.959
Base-Backbone interact. energy: -0.113
local terms energy: -32.029290
where:
bonds (distance) C4'-P energy: -4.992
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -5.317
flat angles P-C4'-P energy: -3.761
tors. eta vs tors. theta energy: -9.302
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: 1, replica: 8
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -106.879576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.879576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.917179 (E_RNA)
where:
Base-Base interactions energy: -68.712
where: short stacking energy: -28.019
Base-Backbone interact. energy: -0.848
local terms energy: -37.357069
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -8.169
flat angles P-C4'-P energy: -3.908
tors. eta vs tors. theta energy: -7.638
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -107.294160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.294160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.330443 (E_RNA)
where:
Base-Base interactions energy: -69.061
where: short stacking energy: -26.977
Base-Backbone interact. energy: -1.745
local terms energy: -36.524336
where:
bonds (distance) C4'-P energy: -8.904
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -5.617
flat angles P-C4'-P energy: -5.086
tors. eta vs tors. theta energy: -8.746
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: 3, replica: 7
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -104.018541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.018541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.332902 (E_RNA)
where:
Base-Base interactions energy: -68.390
where: short stacking energy: -27.435
Base-Backbone interact. energy: -1.560
local terms energy: -34.382836
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -7.600
flat angles C4'-P-C4' energy: -6.985
flat angles P-C4'-P energy: -4.851
tors. eta vs tors. theta energy: -7.404
Dist. restrs. and SS energy: 0.314 (S_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: 60
Temperature: 1.050000
Total energy: -103.694716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.694716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.717337 (E_RNA)
where:
Base-Base interactions energy: -67.347
where: short stacking energy: -28.527
Base-Backbone interact. energy: -1.681
local terms energy: -34.689944
where:
bonds (distance) C4'-P energy: -6.338
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -6.124
flat angles P-C4'-P energy: -6.273
tors. eta vs tors. theta energy: -7.577
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: 9
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -102.266078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.266078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.291809 (E_RNA)
where:
Base-Base interactions energy: -66.141
where: short stacking energy: -26.886
Base-Backbone interact. energy: -0.605
local terms energy: -35.545193
where:
bonds (distance) C4'-P energy: -8.242
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -7.966
flat angles P-C4'-P energy: -4.459
tors. eta vs tors. theta energy: -6.266
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: 5
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -103.567419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.567419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.616157 (E_RNA)
where:
Base-Base interactions energy: -71.085
where: short stacking energy: -30.695
Base-Backbone interact. energy: -0.688
local terms energy: -31.842926
where:
bonds (distance) C4'-P energy: -4.674
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -5.720
flat angles P-C4'-P energy: -6.122
tors. eta vs tors. theta energy: -6.924
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: 10
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -98.947715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.947715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.968682 (E_RNA)
where:
Base-Base interactions energy: -65.353
where: short stacking energy: -25.348
Base-Backbone interact. energy: -0.378
local terms energy: -33.237436
where:
bonds (distance) C4'-P energy: -7.029
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -7.411
flat angles P-C4'-P energy: -3.551
tors. eta vs tors. theta energy: -6.355
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -93.974195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.974195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.000756 (E_RNA)
where:
Base-Base interactions energy: -59.825
where: short stacking energy: -26.130
Base-Backbone interact. energy: -0.097
local terms energy: -34.078930
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -6.060
flat angles C4'-P-C4' energy: -7.633
flat angles P-C4'-P energy: -6.886
tors. eta vs tors. theta energy: -5.823
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -96.817147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.817147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.817147 (E_RNA)
where:
Base-Base interactions energy: -64.238
where: short stacking energy: -24.416
Base-Backbone interact. energy: -0.045
local terms energy: -32.533903
where:
bonds (distance) C4'-P energy: -6.044
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -7.511
flat angles P-C4'-P energy: -6.119
tors. eta vs tors. theta energy: -4.648
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -95.097485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.097485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.159477 (E_RNA)
where:
Base-Base interactions energy: -64.067
where: short stacking energy: -24.688
Base-Backbone interact. energy: -0.014
local terms energy: -31.078590
where:
bonds (distance) C4'-P energy: -6.850
bonds (distance) P-C4' energy: -6.452
flat angles C4'-P-C4' energy: -5.964
flat angles P-C4'-P energy: -4.429
tors. eta vs tors. theta energy: -7.383
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: 1, replica: 8
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -104.972291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.972291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.186162 (E_RNA)
where:
Base-Base interactions energy: -67.247
where: short stacking energy: -26.680
Base-Backbone interact. energy: -1.643
local terms energy: -36.296003
where:
bonds (distance) C4'-P energy: -6.446
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -8.651
flat angles P-C4'-P energy: -6.125
tors. eta vs tors. theta energy: -6.223
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: 2, replica: 7
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -109.410233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.410233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.439289 (E_RNA)
where:
Base-Base interactions energy: -67.665
where: short stacking energy: -29.213
Base-Backbone interact. energy: -1.757
local terms energy: -40.017164
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.971
flat angles C4'-P-C4' energy: -8.248
flat angles P-C4'-P energy: -6.442
tors. eta vs tors. theta energy: -9.031
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -103.801492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.801492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.834243 (E_RNA)
where:
Base-Base interactions energy: -69.148
where: short stacking energy: -27.776
Base-Backbone interact. energy: -0.677
local terms energy: -34.009424
where:
bonds (distance) C4'-P energy: -6.967
bonds (distance) P-C4' energy: -7.768
flat angles C4'-P-C4' energy: -9.058
flat angles P-C4'-P energy: -5.115
tors. eta vs tors. theta energy: -5.100
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: 9
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -105.764490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.764490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.850086 (E_RNA)
where:
Base-Base interactions energy: -68.754
where: short stacking energy: -28.904
Base-Backbone interact. energy: -1.367
local terms energy: -35.728900
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -7.824
flat angles P-C4'-P energy: -5.500
tors. eta vs tors. theta energy: -4.378
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: 5, replica: 4
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -104.382601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.382601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.382601 (E_RNA)
where:
Base-Base interactions energy: -66.126
where: short stacking energy: -29.685
Base-Backbone interact. energy: -0.723
local terms energy: -37.533664
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -6.590
flat angles P-C4'-P energy: -6.244
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: 6, replica: 10
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -99.194684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.194684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.222227 (E_RNA)
where:
Base-Base interactions energy: -65.225
where: short stacking energy: -27.091
Base-Backbone interact. energy: 0.298
local terms energy: -34.295236
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -4.544
flat angles C4'-P-C4' energy: -8.870
flat angles P-C4'-P energy: -6.528
tors. eta vs tors. theta energy: -6.020
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -96.936120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.936120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.044215 (E_RNA)
where:
Base-Base interactions energy: -64.449
where: short stacking energy: -25.408
Base-Backbone interact. energy: -1.084
local terms energy: -31.511123
where:
bonds (distance) C4'-P energy: -6.951
bonds (distance) P-C4' energy: -7.171
flat angles C4'-P-C4' energy: -4.930
flat angles P-C4'-P energy: -3.394
tors. eta vs tors. theta energy: -9.066
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: 6
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -101.560278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.560278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.616366 (E_RNA)
where:
Base-Base interactions energy: -69.772
where: short stacking energy: -29.395
Base-Backbone interact. energy: 0.362
local terms energy: -32.206063
where:
bonds (distance) C4'-P energy: -6.718
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.705
flat angles P-C4'-P energy: -2.238
tors. eta vs tors. theta energy: -7.457
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -93.359663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.359663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.363080 (E_RNA)
where:
Base-Base interactions energy: -61.044
where: short stacking energy: -21.064
Base-Backbone interact. energy: 0.043
local terms energy: -32.361954
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -5.988
flat angles C4'-P-C4' energy: -8.486
flat angles P-C4'-P energy: -4.366
tors. eta vs tors. theta energy: -6.554
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -96.341045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.341045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.341045 (E_RNA)
where:
Base-Base interactions energy: -66.674
where: short stacking energy: -24.309
Base-Backbone interact. energy: -0.466
local terms energy: -29.201031
where:
bonds (distance) C4'-P energy: -5.005
bonds (distance) P-C4' energy: -4.879
flat angles C4'-P-C4' energy: -6.469
flat angles P-C4'-P energy: -4.439
tors. eta vs tors. theta energy: -8.409
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -106.752944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.752944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.767624 (E_RNA)
where:
Base-Base interactions energy: -69.747
where: short stacking energy: -29.451
Base-Backbone interact. energy: -0.245
local terms energy: -36.775585
where:
bonds (distance) C4'-P energy: -6.967
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -5.631
flat angles P-C4'-P energy: -7.564
tors. eta vs tors. theta energy: -7.529
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -107.003185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.003185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.059507 (E_RNA)
where:
Base-Base interactions energy: -71.108
where: short stacking energy: -31.167
Base-Backbone interact. energy: -0.971
local terms energy: -34.980680
where:
bonds (distance) C4'-P energy: -7.214
bonds (distance) P-C4' energy: -7.861
flat angles C4'-P-C4' energy: -7.453
flat angles P-C4'-P energy: -4.699
tors. eta vs tors. theta energy: -7.753
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -103.594734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.594734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.665099 (E_RNA)
where:
Base-Base interactions energy: -70.331
where: short stacking energy: -30.116
Base-Backbone interact. energy: -0.086
local terms energy: -33.248476
where:
bonds (distance) C4'-P energy: -8.094
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -3.578
flat angles P-C4'-P energy: -5.756
tors. eta vs tors. theta energy: -7.624
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -104.015005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.015005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.078929 (E_RNA)
where:
Base-Base interactions energy: -64.649
where: short stacking energy: -24.987
Base-Backbone interact. energy: -0.007
local terms energy: -39.422694
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -8.440
flat angles C4'-P-C4' energy: -6.597
flat angles P-C4'-P energy: -7.163
tors. eta vs tors. theta energy: -8.650
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: 10
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -102.558380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.558380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.608288 (E_RNA)
where:
Base-Base interactions energy: -70.812
where: short stacking energy: -30.867
Base-Backbone interact. energy: -0.001
local terms energy: -31.795568
where:
bonds (distance) C4'-P energy: -6.653
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -6.917
flat angles P-C4'-P energy: -3.240
tors. eta vs tors. theta energy: -7.103
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -98.588069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.588069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.623138 (E_RNA)
where:
Base-Base interactions energy: -66.105
where: short stacking energy: -28.303
Base-Backbone interact. energy: -0.004
local terms energy: -32.514330
where:
bonds (distance) C4'-P energy: -8.743
bonds (distance) P-C4' energy: -5.087
flat angles C4'-P-C4' energy: -7.358
flat angles P-C4'-P energy: -5.328
tors. eta vs tors. theta energy: -5.997
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -98.658169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.658169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.658169 (E_RNA)
where:
Base-Base interactions energy: -64.234
where: short stacking energy: -28.631
Base-Backbone interact. energy: -0.774
local terms energy: -33.650577
where:
bonds (distance) C4'-P energy: -2.997
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -8.046
flat angles P-C4'-P energy: -5.179
tors. eta vs tors. theta energy: -9.236
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -98.176870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.176870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.176870 (E_RNA)
where:
Base-Base interactions energy: -67.035
where: short stacking energy: -27.195
Base-Backbone interact. energy: -0.001
local terms energy: -31.141077
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -4.991
flat angles C4'-P-C4' energy: -6.327
flat angles P-C4'-P energy: -4.506
tors. eta vs tors. theta energy: -7.509
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -90.377548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.377548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.476740 (E_RNA)
where:
Base-Base interactions energy: -65.688
where: short stacking energy: -28.331
Base-Backbone interact. energy: -0.177
local terms energy: -24.612471
where:
bonds (distance) C4'-P energy: -6.262
bonds (distance) P-C4' energy: -2.666
flat angles C4'-P-C4' energy: -3.303
flat angles P-C4'-P energy: -5.134
tors. eta vs tors. theta energy: -7.248
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: 1
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -89.105338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.105338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.159808 (E_RNA)
where:
Base-Base interactions energy: -60.954
where: short stacking energy: -26.042
Base-Backbone interact. energy: -0.000
local terms energy: -28.205407
where:
bonds (distance) C4'-P energy: -5.635
bonds (distance) P-C4' energy: -7.501
flat angles C4'-P-C4' energy: -5.926
flat angles P-C4'-P energy: -4.091
tors. eta vs tors. theta energy: -5.053
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: 1, replica: 7
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -111.949351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.949351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.952641 (E_RNA)
where:
Base-Base interactions energy: -73.310
where: short stacking energy: -31.515
Base-Backbone interact. energy: -1.156
local terms energy: -37.486829
where:
bonds (distance) C4'-P energy: -6.106
bonds (distance) P-C4' energy: -8.500
flat angles C4'-P-C4' energy: -7.837
flat angles P-C4'-P energy: -5.917
tors. eta vs tors. theta energy: -9.127
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: 9
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -110.624893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.624893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.624893 (E_RNA)
where:
Base-Base interactions energy: -73.968
where: short stacking energy: -28.722
Base-Backbone interact. energy: -1.895
local terms energy: -34.761841
where:
bonds (distance) C4'-P energy: -8.358
bonds (distance) P-C4' energy: -6.392
flat angles C4'-P-C4' energy: -5.482
flat angles P-C4'-P energy: -5.829
tors. eta vs tors. theta energy: -8.701
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: 3, replica: 8
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -104.934931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.934931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.039042 (E_RNA)
where:
Base-Base interactions energy: -70.811
where: short stacking energy: -30.039
Base-Backbone interact. energy: -0.189
local terms energy: -34.038739
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -8.647
flat angles C4'-P-C4' energy: -5.590
flat angles P-C4'-P energy: -1.917
tors. eta vs tors. theta energy: -9.188
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: 2
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -104.760017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.760017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.763063 (E_RNA)
where:
Base-Base interactions energy: -68.196
where: short stacking energy: -28.562
Base-Backbone interact. energy: -0.804
local terms energy: -35.762936
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -7.239
flat angles P-C4'-P energy: -5.275
tors. eta vs tors. theta energy: -8.376
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: 10
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -102.133327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.133327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.172119 (E_RNA)
where:
Base-Base interactions energy: -61.949
where: short stacking energy: -25.012
Base-Backbone interact. energy: -1.810
local terms energy: -38.412890
where:
bonds (distance) C4'-P energy: -6.773
bonds (distance) P-C4' energy: -7.551
flat angles C4'-P-C4' energy: -8.180
flat angles P-C4'-P energy: -7.020
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: 6, replica: 5
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -102.172805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.172805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.251571 (E_RNA)
where:
Base-Base interactions energy: -68.102
where: short stacking energy: -28.870
Base-Backbone interact. energy: -0.778
local terms energy: -33.371559
where:
bonds (distance) C4'-P energy: -6.486
bonds (distance) P-C4' energy: -7.137
flat angles C4'-P-C4' energy: -5.862
flat angles P-C4'-P energy: -6.216
tors. eta vs tors. theta energy: -7.670
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: 7, replica: 4
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -101.580887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.580887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.769914 (E_RNA)
where:
Base-Base interactions energy: -66.714
where: short stacking energy: -32.158
Base-Backbone interact. energy: -0.010
local terms energy: -35.045766
where:
bonds (distance) C4'-P energy: -5.890
bonds (distance) P-C4' energy: -6.780
flat angles C4'-P-C4' energy: -8.729
flat angles P-C4'-P energy: -5.564
tors. eta vs tors. theta energy: -8.082
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: 3
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -98.403828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.403828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.471422 (E_RNA)
where:
Base-Base interactions energy: -64.206
where: short stacking energy: -27.309
Base-Backbone interact. energy: -0.139
local terms energy: -34.126366
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -5.731
flat angles P-C4'-P energy: -4.546
tors. eta vs tors. theta energy: -7.437
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -94.394633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.394633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.553119 (E_RNA)
where:
Base-Base interactions energy: -61.966
where: short stacking energy: -25.001
Base-Backbone interact. energy: -0.421
local terms energy: -32.166346
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -5.048
flat angles C4'-P-C4' energy: -6.935
flat angles P-C4'-P energy: -5.761
tors. eta vs tors. theta energy: -6.684
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: 10, replica: 1
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -96.055651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.055651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.447048 (E_RNA)
where:
Base-Base interactions energy: -62.444
where: short stacking energy: -28.995
Base-Backbone interact. energy: -0.198
local terms energy: -33.805449
where:
bonds (distance) C4'-P energy: -6.256
bonds (distance) P-C4' energy: -8.507
flat angles C4'-P-C4' energy: -7.307
flat angles P-C4'-P energy: -4.683
tors. eta vs tors. theta energy: -7.053
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -111.142695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.142695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.142695 (E_RNA)
where:
Base-Base interactions energy: -72.396
where: short stacking energy: -31.814
Base-Backbone interact. energy: -0.003
local terms energy: -38.744101
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -7.302
flat angles C4'-P-C4' energy: -7.822
flat angles P-C4'-P energy: -6.330
tors. eta vs tors. theta energy: -8.849
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -103.364446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.364446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.379184 (E_RNA)
where:
Base-Base interactions energy: -68.218
where: short stacking energy: -27.087
Base-Backbone interact. energy: -1.160
local terms energy: -34.000734
where:
bonds (distance) C4'-P energy: -6.752
bonds (distance) P-C4' energy: -8.840
flat angles C4'-P-C4' energy: -5.914
flat angles P-C4'-P energy: -4.713
tors. eta vs tors. theta energy: -7.781
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: 2
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -106.297081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.297081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.299889 (E_RNA)
where:
Base-Base interactions energy: -70.053
where: short stacking energy: -29.486
Base-Backbone interact. energy: -0.770
local terms energy: -35.476712
where:
bonds (distance) C4'-P energy: -7.456
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -6.476
flat angles P-C4'-P energy: -5.296
tors. eta vs tors. theta energy: -7.186
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: 64
Temperature: 1.050000
Total energy: -103.876033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.876033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.876033 (E_RNA)
where:
Base-Base interactions energy: -72.532
where: short stacking energy: -30.108
Base-Backbone interact. energy: -0.002
local terms energy: -31.342267
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -3.282
flat angles P-C4'-P energy: -4.977
tors. eta vs tors. theta energy: -6.909
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -99.942551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.942551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.076994 (E_RNA)
where:
Base-Base interactions energy: -60.712
where: short stacking energy: -26.059
Base-Backbone interact. energy: -1.752
local terms energy: -37.612111
where:
bonds (distance) C4'-P energy: -8.006
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -7.035
flat angles P-C4'-P energy: -6.342
tors. eta vs tors. theta energy: -8.875
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: 6, replica: 5
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -103.688094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.688094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.705672 (E_RNA)
where:
Base-Base interactions energy: -68.661
where: short stacking energy: -28.759
Base-Backbone interact. energy: -0.001
local terms energy: -35.043583
where:
bonds (distance) C4'-P energy: -7.100
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -6.846
flat angles P-C4'-P energy: -4.283
tors. eta vs tors. theta energy: -7.501
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: 3
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -95.400692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.400692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.518283 (E_RNA)
where:
Base-Base interactions energy: -60.457
where: short stacking energy: -24.558
Base-Backbone interact. energy: -0.113
local terms energy: -34.948274
where:
bonds (distance) C4'-P energy: -4.041
bonds (distance) P-C4' energy: -9.134
flat angles C4'-P-C4' energy: -8.818
flat angles P-C4'-P energy: -6.108
tors. eta vs tors. theta energy: -6.848
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: 4
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -93.524421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.524421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.582600 (E_RNA)
where:
Base-Base interactions energy: -67.429
where: short stacking energy: -29.825
Base-Backbone interact. energy: -1.065
local terms energy: -25.088002
where:
bonds (distance) C4'-P energy: -6.425
bonds (distance) P-C4' energy: -4.970
flat angles C4'-P-C4' energy: -0.815
flat angles P-C4'-P energy: -5.052
tors. eta vs tors. theta energy: -7.827
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -87.760730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.760730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.542543 (E_RNA)
where:
Base-Base interactions energy: -61.059
where: short stacking energy: -27.588
Base-Backbone interact. energy: -0.217
local terms energy: -27.267343
where:
bonds (distance) C4'-P energy: -6.984
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -1.693
flat angles P-C4'-P energy: -3.925
tors. eta vs tors. theta energy: -6.479
Dist. restrs. and SS energy: 0.782 (S_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: 64
Temperature: 1.350000
Total energy: -95.904229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.904229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.966245 (E_RNA)
where:
Base-Base interactions energy: -64.714
where: short stacking energy: -25.503
Base-Backbone interact. energy: -0.080
local terms energy: -31.172305
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -2.949
flat angles C4'-P-C4' energy: -6.885
flat angles P-C4'-P energy: -5.436
tors. eta vs tors. theta energy: -7.461
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: 1, replica: 9
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -101.170823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.170823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.382366 (E_RNA)
where:
Base-Base interactions energy: -71.586
where: short stacking energy: -28.895
Base-Backbone interact. energy: -0.010
local terms energy: -29.786320
where:
bonds (distance) C4'-P energy: -7.638
bonds (distance) P-C4' energy: -5.760
flat angles C4'-P-C4' energy: -5.902
flat angles P-C4'-P energy: -4.911
tors. eta vs tors. theta energy: -5.574
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: 2, replica: 2
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -108.242302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.242302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.242302 (E_RNA)
where:
Base-Base interactions energy: -68.995
where: short stacking energy: -26.522
Base-Backbone interact. energy: -0.135
local terms energy: -39.111929
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -8.570
flat angles P-C4'-P energy: -7.020
tors. eta vs tors. theta energy: -7.662
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -105.223789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.223789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.223789 (E_RNA)
where:
Base-Base interactions energy: -71.524
where: short stacking energy: -26.339
Base-Backbone interact. energy: -0.863
local terms energy: -32.836940
where:
bonds (distance) C4'-P energy: -6.831
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -5.810
flat angles P-C4'-P energy: -3.810
tors. eta vs tors. theta energy: -7.066
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -104.318478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.318478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.318478 (E_RNA)
where:
Base-Base interactions energy: -68.984
where: short stacking energy: -29.648
Base-Backbone interact. energy: -0.000
local terms energy: -35.334474
where:
bonds (distance) C4'-P energy: -7.783
bonds (distance) P-C4' energy: -7.551
flat angles C4'-P-C4' energy: -7.714
flat angles P-C4'-P energy: -5.464
tors. eta vs tors. theta energy: -6.822
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -99.932270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.932270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.037601 (E_RNA)
where:
Base-Base interactions energy: -66.029
where: short stacking energy: -28.371
Base-Backbone interact. energy: -0.226
local terms energy: -33.782284
where:
bonds (distance) C4'-P energy: -5.104
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -7.487
flat angles P-C4'-P energy: -6.245
tors. eta vs tors. theta energy: -6.539
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: 6, replica: 3
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -96.100862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.100862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.111681 (E_RNA)
where:
Base-Base interactions energy: -65.504
where: short stacking energy: -26.888
Base-Backbone interact. energy: -0.010
local terms energy: -30.598499
where:
bonds (distance) C4'-P energy: -4.532
bonds (distance) P-C4' energy: -6.735
flat angles C4'-P-C4' energy: -5.296
flat angles P-C4'-P energy: -6.402
tors. eta vs tors. theta energy: -7.634
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -97.611206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.611206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.643769 (E_RNA)
where:
Base-Base interactions energy: -63.495
where: short stacking energy: -26.210
Base-Backbone interact. energy: -1.529
local terms energy: -32.619579
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -6.610
flat angles C4'-P-C4' energy: -5.160
flat angles P-C4'-P energy: -5.527
tors. eta vs tors. theta energy: -7.230
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: 1
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -95.375529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.375529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.397812 (E_RNA)
where:
Base-Base interactions energy: -66.364
where: short stacking energy: -24.837
Base-Backbone interact. energy: -0.764
local terms energy: -28.270010
where:
bonds (distance) C4'-P energy: -6.992
bonds (distance) P-C4' energy: -3.555
flat angles C4'-P-C4' energy: -7.552
flat angles P-C4'-P energy: -4.959
tors. eta vs tors. theta energy: -5.211
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: 4
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -93.485463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.485463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.519852 (E_RNA)
where:
Base-Base interactions energy: -61.523
where: short stacking energy: -20.908
Base-Backbone interact. energy: -0.086
local terms energy: -31.911277
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -6.861
flat angles C4'-P-C4' energy: -8.100
flat angles P-C4'-P energy: -5.344
tors. eta vs tors. theta energy: -3.212
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: 6
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -86.720936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.720936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.010257 (E_RNA)
where:
Base-Base interactions energy: -54.540
where: short stacking energy: -20.886
Base-Backbone interact. energy: -0.155
local terms energy: -32.315303
where:
bonds (distance) C4'-P energy: -4.818
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -7.033
flat angles P-C4'-P energy: -5.800
tors. eta vs tors. theta energy: -5.584
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: 1, replica: 2
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -110.357238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.357238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.400915 (E_RNA)
where:
Base-Base interactions energy: -73.155
where: short stacking energy: -29.765
Base-Backbone interact. energy: -0.153
local terms energy: -37.093354
where:
bonds (distance) C4'-P energy: -6.425
bonds (distance) P-C4' energy: -8.337
flat angles C4'-P-C4' energy: -7.034
flat angles P-C4'-P energy: -6.655
tors. eta vs tors. theta energy: -8.643
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -107.649829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.649829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.649829 (E_RNA)
where:
Base-Base interactions energy: -69.134
where: short stacking energy: -29.850
Base-Backbone interact. energy: -0.297
local terms energy: -38.218479
where:
bonds (distance) C4'-P energy: -7.571
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.868
flat angles P-C4'-P energy: -5.865
tors. eta vs tors. theta energy: -8.486
Dist. restrs. and SS energy: 0.000 (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: 66
Temperature: 1.000000
Total energy: -103.781919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.781919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.818471 (E_RNA)
where:
Base-Base interactions energy: -67.656
where: short stacking energy: -26.035
Base-Backbone interact. energy: -0.573
local terms energy: -35.589265
where:
bonds (distance) C4'-P energy: -7.845
bonds (distance) P-C4' energy: -5.129
flat angles C4'-P-C4' energy: -7.222
flat angles P-C4'-P energy: -6.972
tors. eta vs tors. theta energy: -8.421
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -102.273587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.273587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.364185 (E_RNA)
where:
Base-Base interactions energy: -68.055
where: short stacking energy: -30.542
Base-Backbone interact. energy: -2.165
local terms energy: -32.144208
where:
bonds (distance) C4'-P energy: -7.961
bonds (distance) P-C4' energy: -6.315
flat angles C4'-P-C4' energy: -8.311
flat angles P-C4'-P energy: -2.487
tors. eta vs tors. theta energy: -7.070
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: 5, replica: 3
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -98.018877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.018877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.135897 (E_RNA)
where:
Base-Base interactions energy: -68.677
where: short stacking energy: -27.490
Base-Backbone interact. energy: -0.296
local terms energy: -29.163141
where:
bonds (distance) C4'-P energy: -7.108
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -3.528
flat angles P-C4'-P energy: -4.195
tors. eta vs tors. theta energy: -5.931
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -100.747552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.747552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.747552 (E_RNA)
where:
Base-Base interactions energy: -68.995
where: short stacking energy: -28.164
Base-Backbone interact. energy: -0.010
local terms energy: -31.743053
where:
bonds (distance) C4'-P energy: -6.604
bonds (distance) P-C4' energy: -6.940
flat angles C4'-P-C4' energy: -6.250
flat angles P-C4'-P energy: -2.656
tors. eta vs tors. theta energy: -9.294
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: 7, replica: 1
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -93.848781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.848781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.885081 (E_RNA)
where:
Base-Base interactions energy: -57.046
where: short stacking energy: -22.681
Base-Backbone interact. energy: -1.071
local terms energy: -35.767590
where:
bonds (distance) C4'-P energy: -7.253
bonds (distance) P-C4' energy: -7.125
flat angles C4'-P-C4' energy: -8.368
flat angles P-C4'-P energy: -5.220
tors. eta vs tors. theta energy: -7.802
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -93.189913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.189913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.375298 (E_RNA)
where:
Base-Base interactions energy: -58.768
where: short stacking energy: -25.173
Base-Backbone interact. energy: -0.579
local terms energy: -34.027724
where:
bonds (distance) C4'-P energy: -8.644
bonds (distance) P-C4' energy: -8.280
flat angles C4'-P-C4' energy: -5.944
flat angles P-C4'-P energy: -4.776
tors. eta vs tors. theta energy: -6.384
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: 9, replica: 4
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -94.648019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.648019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.777494 (E_RNA)
where:
Base-Base interactions energy: -62.025
where: short stacking energy: -26.926
Base-Backbone interact. energy: -0.601
local terms energy: -32.151035
where:
bonds (distance) C4'-P energy: -4.207
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -6.618
flat angles P-C4'-P energy: -5.147
tors. eta vs tors. theta energy: -7.522
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -59.800411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -59.800411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -62.929118 (E_RNA)
where:
Base-Base interactions energy: -31.451
where: short stacking energy: -23.086
Base-Backbone interact. energy: -0.008
local terms energy: -31.470299
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -6.805
flat angles C4'-P-C4' energy: -7.982
flat angles P-C4'-P energy: -4.455
tors. eta vs tors. theta energy: -3.957
Dist. restrs. and SS energy: 3.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -102.943713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.943713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.997958 (E_RNA)
where:
Base-Base interactions energy: -66.149
where: short stacking energy: -27.285
Base-Backbone interact. energy: -0.021
local terms energy: -36.827743
where:
bonds (distance) C4'-P energy: -8.299
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -8.318
flat angles P-C4'-P energy: -2.665
tors. eta vs tors. theta energy: -9.261
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -106.545926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.545926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.545926 (E_RNA)
where:
Base-Base interactions energy: -70.663
where: short stacking energy: -30.142
Base-Backbone interact. energy: -0.234
local terms energy: -35.649343
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -7.159
flat angles P-C4'-P energy: -4.680
tors. eta vs tors. theta energy: -7.023
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -102.275043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.275043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.285561 (E_RNA)
where:
Base-Base interactions energy: -68.796
where: short stacking energy: -28.325
Base-Backbone interact. energy: -0.650
local terms energy: -32.839158
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -9.302
flat angles C4'-P-C4' energy: -5.902
flat angles P-C4'-P energy: -5.111
tors. eta vs tors. theta energy: -4.456
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -104.634389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.634389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.634389 (E_RNA)
where:
Base-Base interactions energy: -65.901
where: short stacking energy: -26.153
Base-Backbone interact. energy: -1.641
local terms energy: -37.092380
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -7.245
flat angles C4'-P-C4' energy: -8.835
flat angles P-C4'-P energy: -7.772
tors. eta vs tors. theta energy: -6.157
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -108.567690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.567690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.567690 (E_RNA)
where:
Base-Base interactions energy: -69.538
where: short stacking energy: -27.060
Base-Backbone interact. energy: -1.018
local terms energy: -38.011626
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -6.633
flat angles P-C4'-P energy: -5.853
tors. eta vs tors. theta energy: -8.231
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -100.291442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.291442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.313059 (E_RNA)
where:
Base-Base interactions energy: -63.198
where: short stacking energy: -25.116
Base-Backbone interact. energy: -0.559
local terms energy: -36.556319
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.440
flat angles C4'-P-C4' energy: -5.249
flat angles P-C4'-P energy: -5.948
tors. eta vs tors. theta energy: -8.415
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -101.248056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.248056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.249639 (E_RNA)
where:
Base-Base interactions energy: -67.476
where: short stacking energy: -25.422
Base-Backbone interact. energy: -1.661
local terms energy: -32.111902
where:
bonds (distance) C4'-P energy: -6.823
bonds (distance) P-C4' energy: -6.512
flat angles C4'-P-C4' energy: -6.442
flat angles P-C4'-P energy: -5.292
tors. eta vs tors. theta energy: -7.042
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -99.204026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.204026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.207151 (E_RNA)
where:
Base-Base interactions energy: -62.798
where: short stacking energy: -21.772
Base-Backbone interact. energy: -1.315
local terms energy: -35.094386
where:
bonds (distance) C4'-P energy: -7.314
bonds (distance) P-C4' energy: -8.333
flat angles C4'-P-C4' energy: -7.207
flat angles P-C4'-P energy: -4.578
tors. eta vs tors. theta energy: -7.662
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: 5
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -89.493694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.493694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.737460 (E_RNA)
where:
Base-Base interactions energy: -57.750
where: short stacking energy: -25.233
Base-Backbone interact. energy: -0.001
local terms energy: -31.986323
where:
bonds (distance) C4'-P energy: -6.803
bonds (distance) P-C4' energy: -9.035
flat angles C4'-P-C4' energy: -6.099
flat angles P-C4'-P energy: -2.461
tors. eta vs tors. theta energy: -7.588
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -85.735848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.735848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.892175 (E_RNA)
where:
Base-Base interactions energy: -57.834
where: short stacking energy: -21.582
Base-Backbone interact. energy: -0.000
local terms energy: -29.057996
where:
bonds (distance) C4'-P energy: -7.609
bonds (distance) P-C4' energy: -4.877
flat angles C4'-P-C4' energy: -8.678
flat angles P-C4'-P energy: -2.291
tors. eta vs tors. theta energy: -5.604
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -108.140068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.140068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.232250 (E_RNA)
where:
Base-Base interactions energy: -72.887
where: short stacking energy: -28.598
Base-Backbone interact. energy: -1.247
local terms energy: -34.097800
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -6.479
flat angles P-C4'-P energy: -5.697
tors. eta vs tors. theta energy: -4.931
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -102.240289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.240289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.240612 (E_RNA)
where:
Base-Base interactions energy: -69.024
where: short stacking energy: -28.965
Base-Backbone interact. energy: -0.002
local terms energy: -33.214817
where:
bonds (distance) C4'-P energy: -7.091
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -7.724
flat angles P-C4'-P energy: -5.004
tors. eta vs tors. theta energy: -4.731
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -104.606068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.606068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.619574 (E_RNA)
where:
Base-Base interactions energy: -65.415
where: short stacking energy: -27.410
Base-Backbone interact. energy: -0.167
local terms energy: -39.037604
where:
bonds (distance) C4'-P energy: -7.663
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -8.429
flat angles P-C4'-P energy: -6.048
tors. eta vs tors. theta energy: -7.087
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: 10
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -105.378355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.378355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.426589 (E_RNA)
where:
Base-Base interactions energy: -69.372
where: short stacking energy: -27.974
Base-Backbone interact. energy: -0.219
local terms energy: -35.835137
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -7.170
flat angles P-C4'-P energy: -5.064
tors. eta vs tors. theta energy: -6.962
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: 1
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -101.743407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.743407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.745134 (E_RNA)
where:
Base-Base interactions energy: -66.550
where: short stacking energy: -27.887
Base-Backbone interact. energy: -0.758
local terms energy: -34.437345
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -8.348
flat angles C4'-P-C4' energy: -6.722
flat angles P-C4'-P energy: -6.261
tors. eta vs tors. theta energy: -5.688
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: 7
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -101.244072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.244072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.258099 (E_RNA)
where:
Base-Base interactions energy: -67.682
where: short stacking energy: -26.841
Base-Backbone interact. energy: -0.027
local terms energy: -33.549178
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -7.460
flat angles P-C4'-P energy: -1.911
tors. eta vs tors. theta energy: -6.811
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -102.040599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.040599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.070798 (E_RNA)
where:
Base-Base interactions energy: -63.821
where: short stacking energy: -23.715
Base-Backbone interact. energy: -1.009
local terms energy: -37.241008
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.635
flat angles P-C4'-P energy: -5.019
tors. eta vs tors. theta energy: -6.777
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -100.290230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.290230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.352630 (E_RNA)
where:
Base-Base interactions energy: -64.964
where: short stacking energy: -28.334
Base-Backbone interact. energy: -0.000
local terms energy: -35.388089
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -7.168
flat angles P-C4'-P energy: -3.553
tors. eta vs tors. theta energy: -8.293
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -96.875600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.875600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.896609 (E_RNA)
where:
Base-Base interactions energy: -65.005
where: short stacking energy: -26.899
Base-Backbone interact. energy: -0.652
local terms energy: -31.239359
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -7.935
flat angles C4'-P-C4' energy: -4.712
flat angles P-C4'-P energy: -1.939
tors. eta vs tors. theta energy: -8.879
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -81.859492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.859492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.461171 (E_RNA)
where:
Base-Base interactions energy: -55.702
where: short stacking energy: -24.201
Base-Backbone interact. energy: -1.153
local terms energy: -26.605421
where:
bonds (distance) C4'-P energy: -4.596
bonds (distance) P-C4' energy: -7.981
flat angles C4'-P-C4' energy: -6.644
flat angles P-C4'-P energy: -2.838
tors. eta vs tors. theta energy: -4.546
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -105.813889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.813889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.868216 (E_RNA)
where:
Base-Base interactions energy: -70.402
where: short stacking energy: -27.539
Base-Backbone interact. energy: -1.028
local terms energy: -34.438191
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -9.035
flat angles C4'-P-C4' energy: -5.851
flat angles P-C4'-P energy: -4.528
tors. eta vs tors. theta energy: -6.806
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -104.086451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.086451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.086451 (E_RNA)
where:
Base-Base interactions energy: -70.625
where: short stacking energy: -29.418
Base-Backbone interact. energy: -0.000
local terms energy: -33.461463
where:
bonds (distance) C4'-P energy: -6.881
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -8.137
flat angles P-C4'-P energy: -3.116
tors. eta vs tors. theta energy: -6.028
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: 3, replica: 3
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -104.522735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.522735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.557297 (E_RNA)
where:
Base-Base interactions energy: -69.337
where: short stacking energy: -29.294
Base-Backbone interact. energy: 0.813
local terms energy: -36.032866
where:
bonds (distance) C4'-P energy: -7.116
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -7.396
flat angles P-C4'-P energy: -4.175
tors. eta vs tors. theta energy: -8.047
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -109.836719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.836719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.836719 (E_RNA)
where:
Base-Base interactions energy: -71.435
where: short stacking energy: -28.434
Base-Backbone interact. energy: -1.373
local terms energy: -37.028583
where:
bonds (distance) C4'-P energy: -6.407
bonds (distance) P-C4' energy: -8.597
flat angles C4'-P-C4' energy: -8.343
flat angles P-C4'-P energy: -5.841
tors. eta vs tors. theta energy: -7.840
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -101.290611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.290611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.298397 (E_RNA)
where:
Base-Base interactions energy: -68.005
where: short stacking energy: -29.662
Base-Backbone interact. energy: -1.318
local terms energy: -31.975602
where:
bonds (distance) C4'-P energy: -5.871
bonds (distance) P-C4' energy: -5.241
flat angles C4'-P-C4' energy: -7.195
flat angles P-C4'-P energy: -5.787
tors. eta vs tors. theta energy: -7.881
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -101.647346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.647346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.676798 (E_RNA)
where:
Base-Base interactions energy: -68.345
where: short stacking energy: -30.656
Base-Backbone interact. energy: -0.001
local terms energy: -33.331027
where:
bonds (distance) C4'-P energy: -6.139
bonds (distance) P-C4' energy: -4.414
flat angles C4'-P-C4' energy: -7.435
flat angles P-C4'-P energy: -6.431
tors. eta vs tors. theta energy: -8.913
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: 7
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -98.006804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.006804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.012321 (E_RNA)
where:
Base-Base interactions energy: -64.476
where: short stacking energy: -25.316
Base-Backbone interact. energy: 0.218
local terms energy: -33.754120
where:
bonds (distance) C4'-P energy: -5.229
bonds (distance) P-C4' energy: -6.942
flat angles C4'-P-C4' energy: -8.493
flat angles P-C4'-P energy: -6.319
tors. eta vs tors. theta energy: -6.771
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -98.704279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.704279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.704279 (E_RNA)
where:
Base-Base interactions energy: -66.086
where: short stacking energy: -24.859
Base-Backbone interact. energy: -0.431
local terms energy: -32.186855
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -7.805
flat angles C4'-P-C4' energy: -5.517
flat angles P-C4'-P energy: -6.360
tors. eta vs tors. theta energy: -5.537
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -93.691407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.691407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.889314 (E_RNA)
where:
Base-Base interactions energy: -63.670
where: short stacking energy: -25.452
Base-Backbone interact. energy: -0.053
local terms energy: -30.166310
where:
bonds (distance) C4'-P energy: -4.384
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -5.484
flat angles P-C4'-P energy: -5.420
tors. eta vs tors. theta energy: -5.297
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: 10, replica: 5
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -92.297773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.297773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.297773 (E_RNA)
where:
Base-Base interactions energy: -62.041
where: short stacking energy: -23.876
Base-Backbone interact. energy: -0.306
local terms energy: -29.951197
where:
bonds (distance) C4'-P energy: -6.665
bonds (distance) P-C4' energy: -6.452
flat angles C4'-P-C4' energy: -7.836
flat angles P-C4'-P energy: -3.125
tors. eta vs tors. theta energy: -5.872
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -109.987681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.987681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.012384 (E_RNA)
where:
Base-Base interactions energy: -71.278
where: short stacking energy: -29.986
Base-Backbone interact. energy: -1.118
local terms energy: -37.615882
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -6.851
flat angles C4'-P-C4' energy: -7.351
flat angles P-C4'-P energy: -6.964
tors. eta vs tors. theta energy: -8.490
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -102.072341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.072341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.176930 (E_RNA)
where:
Base-Base interactions energy: -68.410
where: short stacking energy: -29.662
Base-Backbone interact. energy: -0.014
local terms energy: -33.753308
where:
bonds (distance) C4'-P energy: -6.299
bonds (distance) P-C4' energy: -7.241
flat angles C4'-P-C4' energy: -7.763
flat angles P-C4'-P energy: -5.002
tors. eta vs tors. theta energy: -7.448
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: 1
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -109.151408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.151408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.166610 (E_RNA)
where:
Base-Base interactions energy: -69.380
where: short stacking energy: -28.760
Base-Backbone interact. energy: -2.041
local terms energy: -37.745642
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -7.573
flat angles C4'-P-C4' energy: -7.792
flat angles P-C4'-P energy: -7.307
tors. eta vs tors. theta energy: -7.999
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -105.301906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.301906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.335879 (E_RNA)
where:
Base-Base interactions energy: -68.888
where: short stacking energy: -25.766
Base-Backbone interact. energy: -0.802
local terms energy: -35.646612
where:
bonds (distance) C4'-P energy: -6.661
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -7.655
flat angles P-C4'-P energy: -3.711
tors. eta vs tors. theta energy: -9.238
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -104.687954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.687954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.726876 (E_RNA)
where:
Base-Base interactions energy: -65.631
where: short stacking energy: -26.961
Base-Backbone interact. energy: -1.314
local terms energy: -37.781451
where:
bonds (distance) C4'-P energy: -7.037
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.379
flat angles P-C4'-P energy: -6.752
tors. eta vs tors. theta energy: -6.265
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: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -99.678975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.678975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.678975 (E_RNA)
where:
Base-Base interactions energy: -66.787
where: short stacking energy: -26.724
Base-Backbone interact. energy: -0.003
local terms energy: -32.889491
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -6.086
flat angles P-C4'-P energy: -4.114
tors. eta vs tors. theta energy: -6.157
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -100.842258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.842258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.866131 (E_RNA)
where:
Base-Base interactions energy: -68.102
where: short stacking energy: -27.034
Base-Backbone interact. energy: -0.252
local terms energy: -32.511558
where:
bonds (distance) C4'-P energy: -4.429
bonds (distance) P-C4' energy: -8.563
flat angles C4'-P-C4' energy: -7.946
flat angles P-C4'-P energy: -5.714
tors. eta vs tors. theta energy: -5.859
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -95.441040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.441040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.475898 (E_RNA)
where:
Base-Base interactions energy: -63.640
where: short stacking energy: -24.047
Base-Backbone interact. energy: -1.152
local terms energy: -30.683851
where:
bonds (distance) C4'-P energy: -4.520
bonds (distance) P-C4' energy: -7.995
flat angles C4'-P-C4' energy: -8.032
flat angles P-C4'-P energy: -1.431
tors. eta vs tors. theta energy: -8.707
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: 5
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -91.352741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.352741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.478762 (E_RNA)
where:
Base-Base interactions energy: -60.682
where: short stacking energy: -25.357
Base-Backbone interact. energy: -0.496
local terms energy: -30.300990
where:
bonds (distance) C4'-P energy: -4.061
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -5.715
flat angles P-C4'-P energy: -5.429
tors. eta vs tors. theta energy: -6.009
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -83.155042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.155042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.157378 (E_RNA)
where:
Base-Base interactions energy: -58.500
where: short stacking energy: -21.501
Base-Backbone interact. energy: 0.066
local terms energy: -24.723051
where:
bonds (distance) C4'-P energy: -5.725
bonds (distance) P-C4' energy: -4.499
flat angles C4'-P-C4' energy: -4.891
flat angles P-C4'-P energy: -5.860
tors. eta vs tors. theta energy: -3.748
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -106.054488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.054488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.401382 (E_RNA)
where:
Base-Base interactions energy: -68.881
where: short stacking energy: -34.988
Base-Backbone interact. energy: -0.003
local terms energy: -37.518135
where:
bonds (distance) C4'-P energy: -7.461
bonds (distance) P-C4' energy: -7.815
flat angles C4'-P-C4' energy: -8.051
flat angles P-C4'-P energy: -6.179
tors. eta vs tors. theta energy: -8.014
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: 2, replica: 1
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -105.859489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.859489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.859489 (E_RNA)
where:
Base-Base interactions energy: -69.722
where: short stacking energy: -29.018
Base-Backbone interact. energy: -0.861
local terms energy: -35.276827
where:
bonds (distance) C4'-P energy: -6.462
bonds (distance) P-C4' energy: -8.354
flat angles C4'-P-C4' energy: -8.069
flat angles P-C4'-P energy: -5.022
tors. eta vs tors. theta energy: -7.370
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -104.775799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.775799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.775799 (E_RNA)
where:
Base-Base interactions energy: -71.299
where: short stacking energy: -29.866
Base-Backbone interact. energy: -0.306
local terms energy: -33.170318
where:
bonds (distance) C4'-P energy: -5.820
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.951
flat angles P-C4'-P energy: -5.263
tors. eta vs tors. theta energy: -6.048
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -101.283114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.283114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.283114 (E_RNA)
where:
Base-Base interactions energy: -66.837
where: short stacking energy: -29.518
Base-Backbone interact. energy: -0.002
local terms energy: -34.444773
where:
bonds (distance) C4'-P energy: -7.812
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -8.968
flat angles P-C4'-P energy: -3.174
tors. eta vs tors. theta energy: -6.471
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -105.831439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.831439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.831439 (E_RNA)
where:
Base-Base interactions energy: -68.410
where: short stacking energy: -28.132
Base-Backbone interact. energy: -0.002
local terms energy: -37.419261
where:
bonds (distance) C4'-P energy: -7.836
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -7.573
flat angles P-C4'-P energy: -4.351
tors. eta vs tors. theta energy: -8.338
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -99.598253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.598253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.625713 (E_RNA)
where:
Base-Base interactions energy: -69.632
where: short stacking energy: -28.590
Base-Backbone interact. energy: -0.000
local terms energy: -29.993640
where:
bonds (distance) C4'-P energy: -5.680
bonds (distance) P-C4' energy: -7.845
flat angles C4'-P-C4' energy: -7.151
flat angles P-C4'-P energy: -2.610
tors. eta vs tors. theta energy: -6.708
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -96.756070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.756070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.756070 (E_RNA)
where:
Base-Base interactions energy: -63.344
where: short stacking energy: -22.496
Base-Backbone interact. energy: -0.735
local terms energy: -32.676849
where:
bonds (distance) C4'-P energy: -6.653
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -8.297
flat angles P-C4'-P energy: -4.538
tors. eta vs tors. theta energy: -4.058
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -95.645618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.645618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.656694 (E_RNA)
where:
Base-Base interactions energy: -63.042
where: short stacking energy: -24.890
Base-Backbone interact. energy: -0.231
local terms energy: -32.383571
where:
bonds (distance) C4'-P energy: -2.019
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -7.332
flat angles P-C4'-P energy: -6.920
tors. eta vs tors. theta energy: -7.708
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -91.261003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.261003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.266426 (E_RNA)
where:
Base-Base interactions energy: -63.317
where: short stacking energy: -23.344
Base-Backbone interact. energy: -0.697
local terms energy: -27.252744
where:
bonds (distance) C4'-P energy: -4.499
bonds (distance) P-C4' energy: -5.690
flat angles C4'-P-C4' energy: -7.083
flat angles P-C4'-P energy: -4.914
tors. eta vs tors. theta energy: -5.067
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: 8
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -89.841285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.841285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.030382 (E_RNA)
where:
Base-Base interactions energy: -54.755
where: short stacking energy: -19.175
Base-Backbone interact. energy: -0.023
local terms energy: -35.251851
where:
bonds (distance) C4'-P energy: -7.406
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -8.140
flat angles P-C4'-P energy: -3.808
tors. eta vs tors. theta energy: -8.332
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: 1, replica: 9
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -108.765087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.765087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.765087 (E_RNA)
where:
Base-Base interactions energy: -72.893
where: short stacking energy: -29.606
Base-Backbone interact. energy: -1.341
local terms energy: -34.531303
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -4.429
flat angles P-C4'-P energy: -6.744
tors. eta vs tors. theta energy: -7.727
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -107.340727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.340727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.365268 (E_RNA)
where:
Base-Base interactions energy: -68.125
where: short stacking energy: -26.951
Base-Backbone interact. energy: -0.446
local terms energy: -38.794563
where:
bonds (distance) C4'-P energy: -8.086
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -7.222
flat angles P-C4'-P energy: -5.716
tors. eta vs tors. theta energy: -8.211
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -104.569212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.569212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.569212 (E_RNA)
where:
Base-Base interactions energy: -68.647
where: short stacking energy: -29.094
Base-Backbone interact. energy: -0.005
local terms energy: -35.917022
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -6.679
flat angles C4'-P-C4' energy: -7.193
flat angles P-C4'-P energy: -4.757
tors. eta vs tors. theta energy: -8.661
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -104.086015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.086015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.164019 (E_RNA)
where:
Base-Base interactions energy: -67.485
where: short stacking energy: -26.450
Base-Backbone interact. energy: -0.544
local terms energy: -36.135182
where:
bonds (distance) C4'-P energy: -6.078
bonds (distance) P-C4' energy: -7.947
flat angles C4'-P-C4' energy: -6.134
flat angles P-C4'-P energy: -6.682
tors. eta vs tors. theta energy: -9.295
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: 5, replica: 4
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -103.778515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.778515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.803141 (E_RNA)
where:
Base-Base interactions energy: -70.822
where: short stacking energy: -29.608
Base-Backbone interact. energy: -0.000
local terms energy: -32.981203
where:
bonds (distance) C4'-P energy: -4.603
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -6.438
flat angles P-C4'-P energy: -5.490
tors. eta vs tors. theta energy: -8.021
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: 6
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -102.622984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.622984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.650362 (E_RNA)
where:
Base-Base interactions energy: -67.511
where: short stacking energy: -28.686
Base-Backbone interact. energy: -0.580
local terms energy: -34.560064
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -7.624
flat angles C4'-P-C4' energy: -7.764
flat angles P-C4'-P energy: -5.357
tors. eta vs tors. theta energy: -5.205
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -101.020861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.020861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.058460 (E_RNA)
where:
Base-Base interactions energy: -65.381
where: short stacking energy: -26.154
Base-Backbone interact. energy: -0.028
local terms energy: -35.649456
where:
bonds (distance) C4'-P energy: -5.708
bonds (distance) P-C4' energy: -8.447
flat angles C4'-P-C4' energy: -7.925
flat angles P-C4'-P energy: -5.778
tors. eta vs tors. theta energy: -7.792
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -104.725605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.725605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.763297 (E_RNA)
where:
Base-Base interactions energy: -68.963
where: short stacking energy: -27.629
Base-Backbone interact. energy: -1.923
local terms energy: -33.876909
where:
bonds (distance) C4'-P energy: -5.651
bonds (distance) P-C4' energy: -7.488
flat angles C4'-P-C4' energy: -7.018
flat angles P-C4'-P energy: -6.791
tors. eta vs tors. theta energy: -6.928
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -93.402713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.402713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.631034 (E_RNA)
where:
Base-Base interactions energy: -61.971
where: short stacking energy: -24.507
Base-Backbone interact. energy: -0.009
local terms energy: -31.650831
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -8.569
flat angles C4'-P-C4' energy: -6.203
flat angles P-C4'-P energy: -4.456
tors. eta vs tors. theta energy: -4.205
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -87.027707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.027707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.115964 (E_RNA)
where:
Base-Base interactions energy: -51.340
where: short stacking energy: -25.026
Base-Backbone interact. energy: -1.057
local terms energy: -34.718382
where:
bonds (distance) C4'-P energy: -5.982
bonds (distance) P-C4' energy: -8.436
flat angles C4'-P-C4' energy: -7.643
flat angles P-C4'-P energy: -5.704
tors. eta vs tors. theta energy: -6.955
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -107.879177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.879177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.890912 (E_RNA)
where:
Base-Base interactions energy: -69.188
where: short stacking energy: -30.634
Base-Backbone interact. energy: -0.005
local terms energy: -38.698164
where:
bonds (distance) C4'-P energy: -6.943
bonds (distance) P-C4' energy: -8.650
flat angles C4'-P-C4' energy: -8.085
flat angles P-C4'-P energy: -7.022
tors. eta vs tors. theta energy: -7.998
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -110.716917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.716917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.716917 (E_RNA)
where:
Base-Base interactions energy: -76.774
where: short stacking energy: -31.691
Base-Backbone interact. energy: -0.480
local terms energy: -33.462298
where:
bonds (distance) C4'-P energy: -7.870
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -5.666
flat angles P-C4'-P energy: -5.645
tors. eta vs tors. theta energy: -7.185
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -106.071479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.071479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.112903 (E_RNA)
where:
Base-Base interactions energy: -64.079
where: short stacking energy: -26.621
Base-Backbone interact. energy: -2.104
local terms energy: -39.930532
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -8.194
flat angles P-C4'-P energy: -6.767
tors. eta vs tors. theta energy: -7.374
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -103.977372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.977372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.013463 (E_RNA)
where:
Base-Base interactions energy: -68.756
where: short stacking energy: -29.484
Base-Backbone interact. energy: -0.006
local terms energy: -35.251271
where:
bonds (distance) C4'-P energy: -7.969
bonds (distance) P-C4' energy: -7.839
flat angles C4'-P-C4' energy: -6.456
flat angles P-C4'-P energy: -5.812
tors. eta vs tors. theta energy: -7.174
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -105.676365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.676365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.676365 (E_RNA)
where:
Base-Base interactions energy: -69.435
where: short stacking energy: -28.500
Base-Backbone interact. energy: -1.679
local terms energy: -34.562609
where:
bonds (distance) C4'-P energy: -6.906
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -7.123
flat angles P-C4'-P energy: -6.946
tors. eta vs tors. theta energy: -6.491
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -102.851218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.851218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.851218 (E_RNA)
where:
Base-Base interactions energy: -67.775
where: short stacking energy: -27.836
Base-Backbone interact. energy: -1.208
local terms energy: -33.867990
where:
bonds (distance) C4'-P energy: -6.471
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -6.954
flat angles P-C4'-P energy: -5.216
tors. eta vs tors. theta energy: -7.510
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -99.136919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.136919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.207266 (E_RNA)
where:
Base-Base interactions energy: -64.884
where: short stacking energy: -26.964
Base-Backbone interact. energy: -0.002
local terms energy: -34.321097
where:
bonds (distance) C4'-P energy: -6.146
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.313
flat angles P-C4'-P energy: -4.979
tors. eta vs tors. theta energy: -7.301
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: 8, replica: 8
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -103.314710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.314710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.383195 (E_RNA)
where:
Base-Base interactions energy: -63.136
where: short stacking energy: -25.569
Base-Backbone interact. energy: -0.412
local terms energy: -39.834754
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -7.606
flat angles P-C4'-P energy: -7.405
tors. eta vs tors. theta energy: -8.257
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -90.525389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.525389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.631057 (E_RNA)
where:
Base-Base interactions energy: -63.082
where: short stacking energy: -28.689
Base-Backbone interact. energy: 0.312
local terms energy: -27.860788
where:
bonds (distance) C4'-P energy: -5.714
bonds (distance) P-C4' energy: -6.488
flat angles C4'-P-C4' energy: -7.465
flat angles P-C4'-P energy: -3.428
tors. eta vs tors. theta energy: -4.766
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -88.473198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.473198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.473198 (E_RNA)
where:
Base-Base interactions energy: -57.224
where: short stacking energy: -22.381
Base-Backbone interact. energy: -0.640
local terms energy: -30.608681
where:
bonds (distance) C4'-P energy: -8.536
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -7.537
flat angles P-C4'-P energy: -1.926
tors. eta vs tors. theta energy: -5.044
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -108.692059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.692059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.816738 (E_RNA)
where:
Base-Base interactions energy: -71.305
where: short stacking energy: -28.728
Base-Backbone interact. energy: -0.962
local terms energy: -36.549459
where:
bonds (distance) C4'-P energy: -5.766
bonds (distance) P-C4' energy: -9.355
flat angles C4'-P-C4' energy: -8.225
flat angles P-C4'-P energy: -6.132
tors. eta vs tors. theta energy: -7.072
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -109.445328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.445328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.469199 (E_RNA)
where:
Base-Base interactions energy: -73.037
where: short stacking energy: -30.122
Base-Backbone interact. energy: -0.000
local terms energy: -36.432275
where:
bonds (distance) C4'-P energy: -7.063
bonds (distance) P-C4' energy: -7.075
flat angles C4'-P-C4' energy: -7.139
flat angles P-C4'-P energy: -5.776
tors. eta vs tors. theta energy: -9.379
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: 4
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -102.364861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.364861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.409509 (E_RNA)
where:
Base-Base interactions energy: -70.362
where: short stacking energy: -29.625
Base-Backbone interact. energy: -0.625
local terms energy: -31.423096
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -6.279
flat angles P-C4'-P energy: -1.980
tors. eta vs tors. theta energy: -6.671
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -104.053524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.053524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.059452 (E_RNA)
where:
Base-Base interactions energy: -72.097
where: short stacking energy: -27.630
Base-Backbone interact. energy: 0.408
local terms energy: -32.370019
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -4.101
flat angles P-C4'-P energy: -4.534
tors. eta vs tors. theta energy: -7.553
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: 5
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -103.949280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.949280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.959963 (E_RNA)
where:
Base-Base interactions energy: -68.946
where: short stacking energy: -24.005
Base-Backbone interact. energy: -1.022
local terms energy: -33.992371
where:
bonds (distance) C4'-P energy: -5.762
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -7.352
flat angles P-C4'-P energy: -6.901
tors. eta vs tors. theta energy: -4.393
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: 2
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -99.042317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.042317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.042317 (E_RNA)
where:
Base-Base interactions energy: -62.881
where: short stacking energy: -23.455
Base-Backbone interact. energy: -0.869
local terms energy: -35.292309
where:
bonds (distance) C4'-P energy: -4.300
bonds (distance) P-C4' energy: -7.913
flat angles C4'-P-C4' energy: -7.359
flat angles P-C4'-P energy: -7.292
tors. eta vs tors. theta energy: -8.428
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -98.902164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.902164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.096315 (E_RNA)
where:
Base-Base interactions energy: -71.244
where: short stacking energy: -29.110
Base-Backbone interact. energy: -0.257
local terms energy: -27.595752
where:
bonds (distance) C4'-P energy: -5.469
bonds (distance) P-C4' energy: -3.056
flat angles C4'-P-C4' energy: -7.104
flat angles P-C4'-P energy: -3.929
tors. eta vs tors. theta energy: -8.037
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: 8, replica: 6
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -101.431055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.431055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.558212 (E_RNA)
where:
Base-Base interactions energy: -68.859
where: short stacking energy: -29.948
Base-Backbone interact. energy: -1.007
local terms energy: -31.691827
where:
bonds (distance) C4'-P energy: -6.905
bonds (distance) P-C4' energy: -5.477
flat angles C4'-P-C4' energy: -7.118
flat angles P-C4'-P energy: -6.059
tors. eta vs tors. theta energy: -6.134
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -90.008409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.008409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.008409 (E_RNA)
where:
Base-Base interactions energy: -62.412
where: short stacking energy: -24.168
Base-Backbone interact. energy: -0.281
local terms energy: -27.315339
where:
bonds (distance) C4'-P energy: -6.308
bonds (distance) P-C4' energy: -4.827
flat angles C4'-P-C4' energy: -6.317
flat angles P-C4'-P energy: -5.303
tors. eta vs tors. theta energy: -4.561
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -94.531340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.531340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.531340 (E_RNA)
where:
Base-Base interactions energy: -69.330
where: short stacking energy: -27.771
Base-Backbone interact. energy: -0.263
local terms energy: -24.938480
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -5.732
flat angles C4'-P-C4' energy: -4.150
flat angles P-C4'-P energy: -1.186
tors. eta vs tors. theta energy: -5.786
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -110.061533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.061533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.066462 (E_RNA)
where:
Base-Base interactions energy: -73.149
where: short stacking energy: -30.907
Base-Backbone interact. energy: -0.957
local terms energy: -35.959930
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -6.610
flat angles P-C4'-P energy: -6.313
tors. eta vs tors. theta energy: -5.664
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -104.313875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.313875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.401269 (E_RNA)
where:
Base-Base interactions energy: -70.340
where: short stacking energy: -29.303
Base-Backbone interact. energy: -1.289
local terms energy: -32.772064
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -5.477
flat angles C4'-P-C4' energy: -7.458
flat angles P-C4'-P energy: -4.865
tors. eta vs tors. theta energy: -7.013
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -105.544260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.544260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.689212 (E_RNA)
where:
Base-Base interactions energy: -66.061
where: short stacking energy: -25.753
Base-Backbone interact. energy: -0.987
local terms energy: -38.640819
where:
bonds (distance) C4'-P energy: -7.763
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.310
flat angles P-C4'-P energy: -6.616
tors. eta vs tors. theta energy: -6.632
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: 4, replica: 1
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -99.175136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.175136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.215851 (E_RNA)
where:
Base-Base interactions energy: -69.225
where: short stacking energy: -25.867
Base-Backbone interact. energy: -1.273
local terms energy: -28.717373
where:
bonds (distance) C4'-P energy: -1.071
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -8.186
flat angles P-C4'-P energy: -4.443
tors. eta vs tors. theta energy: -5.700
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: 5
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -100.463659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.463659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.463659 (E_RNA)
where:
Base-Base interactions energy: -70.787
where: short stacking energy: -29.808
Base-Backbone interact. energy: -0.003
local terms energy: -29.673717
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -5.532
flat angles C4'-P-C4' energy: -3.725
flat angles P-C4'-P energy: -4.828
tors. eta vs tors. theta energy: -8.029
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -99.733791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.733791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.845202 (E_RNA)
where:
Base-Base interactions energy: -67.738
where: short stacking energy: -30.318
Base-Backbone interact. energy: -0.027
local terms energy: -32.080218
where:
bonds (distance) C4'-P energy: -7.571
bonds (distance) P-C4' energy: -6.159
flat angles C4'-P-C4' energy: -7.746
flat angles P-C4'-P energy: -3.372
tors. eta vs tors. theta energy: -7.232
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: 7, replica: 2
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -94.908072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.908072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.941623 (E_RNA)
where:
Base-Base interactions energy: -64.619
where: short stacking energy: -26.304
Base-Backbone interact. energy: 1.522
local terms energy: -31.844795
where:
bonds (distance) C4'-P energy: -5.182
bonds (distance) P-C4' energy: -6.309
flat angles C4'-P-C4' energy: -8.661
flat angles P-C4'-P energy: -4.309
tors. eta vs tors. theta energy: -7.385
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -92.666827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.666827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.840085 (E_RNA)
where:
Base-Base interactions energy: -57.378
where: short stacking energy: -25.500
Base-Backbone interact. energy: -0.471
local terms energy: -34.991052
where:
bonds (distance) C4'-P energy: -7.364
bonds (distance) P-C4' energy: -7.971
flat angles C4'-P-C4' energy: -8.174
flat angles P-C4'-P energy: -5.250
tors. eta vs tors. theta energy: -6.232
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: 9, replica: 6
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -90.914304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.914304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.914304 (E_RNA)
where:
Base-Base interactions energy: -62.456
where: short stacking energy: -20.917
Base-Backbone interact. energy: -0.003
local terms energy: -28.455974
where:
bonds (distance) C4'-P energy: -5.485
bonds (distance) P-C4' energy: -6.977
flat angles C4'-P-C4' energy: -7.290
flat angles P-C4'-P energy: -4.472
tors. eta vs tors. theta energy: -4.233
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -92.405466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.405466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.548129 (E_RNA)
where:
Base-Base interactions energy: -59.378
where: short stacking energy: -22.028
Base-Backbone interact. energy: -2.054
local terms energy: -31.116577
where:
bonds (distance) C4'-P energy: -7.323
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -5.693
flat angles P-C4'-P energy: -5.339
tors. eta vs tors. theta energy: -5.167
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -108.670702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.670702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.670702 (E_RNA)
where:
Base-Base interactions energy: -71.376
where: short stacking energy: -30.440
Base-Backbone interact. energy: -1.804
local terms energy: -35.491351
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -8.284
flat angles P-C4'-P energy: -5.279
tors. eta vs tors. theta energy: -5.951
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -111.553851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.553851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.564973 (E_RNA)
where:
Base-Base interactions energy: -73.444
where: short stacking energy: -30.918
Base-Backbone interact. energy: -0.763
local terms energy: -37.358281
where:
bonds (distance) C4'-P energy: -7.175
bonds (distance) P-C4' energy: -7.502
flat angles C4'-P-C4' energy: -8.470
flat angles P-C4'-P energy: -4.620
tors. eta vs tors. theta energy: -9.591
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -106.240631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.240631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.269030 (E_RNA)
where:
Base-Base interactions energy: -69.484
where: short stacking energy: -26.638
Base-Backbone interact. energy: -1.075
local terms energy: -35.709278
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -5.251
flat angles C4'-P-C4' energy: -7.745
flat angles P-C4'-P energy: -5.508
tors. eta vs tors. theta energy: -8.284
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: 4
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -102.142220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.142220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.233782 (E_RNA)
where:
Base-Base interactions energy: -70.483
where: short stacking energy: -32.521
Base-Backbone interact. energy: 0.107
local terms energy: -31.857085
where:
bonds (distance) C4'-P energy: -7.216
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -7.400
flat angles P-C4'-P energy: -1.679
tors. eta vs tors. theta energy: -8.913
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -98.290506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.290506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.382527 (E_RNA)
where:
Base-Base interactions energy: -63.301
where: short stacking energy: -30.443
Base-Backbone interact. energy: -0.026
local terms energy: -35.055813
where:
bonds (distance) C4'-P energy: -7.277
bonds (distance) P-C4' energy: -8.150
flat angles C4'-P-C4' energy: -7.520
flat angles P-C4'-P energy: -6.173
tors. eta vs tors. theta energy: -5.937
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -100.012196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.012196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.023310 (E_RNA)
where:
Base-Base interactions energy: -70.154
where: short stacking energy: -29.768
Base-Backbone interact. energy: -0.000
local terms energy: -29.869416
where:
bonds (distance) C4'-P energy: -5.927
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -6.987
flat angles P-C4'-P energy: -3.257
tors. eta vs tors. theta energy: -6.369
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -102.021601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.021601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.021601 (E_RNA)
where:
Base-Base interactions energy: -69.428
where: short stacking energy: -28.959
Base-Backbone interact. energy: -0.045
local terms energy: -32.549379
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -6.621
flat angles C4'-P-C4' energy: -5.417
flat angles P-C4'-P energy: -4.838
tors. eta vs tors. theta energy: -7.410
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -91.406938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.406938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.444863 (E_RNA)
where:
Base-Base interactions energy: -63.566
where: short stacking energy: -21.463
Base-Backbone interact. energy: -0.007
local terms energy: -27.872646
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -4.852
flat angles C4'-P-C4' energy: -6.921
flat angles P-C4'-P energy: -2.349
tors. eta vs tors. theta energy: -6.332
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: 9, replica: 10
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -95.468136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.468136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.468136 (E_RNA)
where:
Base-Base interactions energy: -62.858
where: short stacking energy: -26.509
Base-Backbone interact. energy: -0.000
local terms energy: -32.609855
where:
bonds (distance) C4'-P energy: -5.394
bonds (distance) P-C4' energy: -5.118
flat angles C4'-P-C4' energy: -8.088
flat angles P-C4'-P energy: -5.559
tors. eta vs tors. theta energy: -8.451
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -93.782208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.782208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.830981 (E_RNA)
where:
Base-Base interactions energy: -63.158
where: short stacking energy: -23.024
Base-Backbone interact. energy: -0.682
local terms energy: -29.991436
where:
bonds (distance) C4'-P energy: -3.763
bonds (distance) P-C4' energy: -8.333
flat angles C4'-P-C4' energy: -7.091
flat angles P-C4'-P energy: -2.871
tors. eta vs tors. theta energy: -7.934
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: 9
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -106.794139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.794139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.831925 (E_RNA)
where:
Base-Base interactions energy: -69.951
where: short stacking energy: -27.587
Base-Backbone interact. energy: -0.315
local terms energy: -36.566156
where:
bonds (distance) C4'-P energy: -7.757
bonds (distance) P-C4' energy: -7.734
flat angles C4'-P-C4' energy: -8.410
flat angles P-C4'-P energy: -6.547
tors. eta vs tors. theta energy: -6.118
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -108.134126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.134126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.134126 (E_RNA)
where:
Base-Base interactions energy: -71.814
where: short stacking energy: -27.275
Base-Backbone interact. energy: -0.486
local terms energy: -35.834255
where:
bonds (distance) C4'-P energy: -6.024
bonds (distance) P-C4' energy: -7.812
flat angles C4'-P-C4' energy: -7.751
flat angles P-C4'-P energy: -6.675
tors. eta vs tors. theta energy: -7.572
Dist. restrs. and SS energy: 0.000 (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: 77
Temperature: 1.000000
Total energy: -104.937006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.937006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.007655 (E_RNA)
where:
Base-Base interactions energy: -68.230
where: short stacking energy: -27.947
Base-Backbone interact. energy: -0.268
local terms energy: -36.509808
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -8.607
flat angles P-C4'-P energy: -4.542
tors. eta vs tors. theta energy: -8.019
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: 8
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -100.631878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.631878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.758846 (E_RNA)
where:
Base-Base interactions energy: -66.034
where: short stacking energy: -29.881
Base-Backbone interact. energy: -0.009
local terms energy: -34.715514
where:
bonds (distance) C4'-P energy: -6.893
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -7.066
flat angles P-C4'-P energy: -4.393
tors. eta vs tors. theta energy: -7.982
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: 5, replica: 4
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -102.133672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.133672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.152937 (E_RNA)
where:
Base-Base interactions energy: -66.209
where: short stacking energy: -25.291
Base-Backbone interact. energy: 0.007
local terms energy: -35.950866
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -7.812
flat angles C4'-P-C4' energy: -8.284
flat angles P-C4'-P energy: -6.269
tors. eta vs tors. theta energy: -5.331
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -105.466642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.466642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.509228 (E_RNA)
where:
Base-Base interactions energy: -72.737
where: short stacking energy: -30.019
Base-Backbone interact. energy: -0.525
local terms energy: -32.246738
where:
bonds (distance) C4'-P energy: -7.816
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -9.138
flat angles P-C4'-P energy: -2.922
tors. eta vs tors. theta energy: -3.057
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -97.279170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.279170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.395646 (E_RNA)
where:
Base-Base interactions energy: -65.900
where: short stacking energy: -25.825
Base-Backbone interact. energy: -0.582
local terms energy: -30.913510
where:
bonds (distance) C4'-P energy: -5.473
bonds (distance) P-C4' energy: -5.711
flat angles C4'-P-C4' energy: -7.415
flat angles P-C4'-P energy: -6.827
tors. eta vs tors. theta energy: -5.486
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: 10
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -96.582200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.582200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.636751 (E_RNA)
where:
Base-Base interactions energy: -64.728
where: short stacking energy: -26.195
Base-Backbone interact. energy: -0.038
local terms energy: -31.870776
where:
bonds (distance) C4'-P energy: -7.692
bonds (distance) P-C4' energy: -7.073
flat angles C4'-P-C4' energy: -7.228
flat angles P-C4'-P energy: -4.565
tors. eta vs tors. theta energy: -5.313
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -93.451963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.451963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.563321 (E_RNA)
where:
Base-Base interactions energy: -62.981
where: short stacking energy: -26.806
Base-Backbone interact. energy: -0.005
local terms energy: -30.577302
where:
bonds (distance) C4'-P energy: -4.810
bonds (distance) P-C4' energy: -9.119
flat angles C4'-P-C4' energy: -6.879
flat angles P-C4'-P energy: -2.718
tors. eta vs tors. theta energy: -7.051
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: 10, replica: 6
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -101.874237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.874237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.913460 (E_RNA)
where:
Base-Base interactions energy: -64.546
where: short stacking energy: -28.464
Base-Backbone interact. energy: -0.329
local terms energy: -37.037725
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -6.227
flat angles C4'-P-C4' energy: -8.585
flat angles P-C4'-P energy: -7.339
tors. eta vs tors. theta energy: -6.855
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: 1, replica: 1
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -109.662875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.662875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.698636 (E_RNA)
where:
Base-Base interactions energy: -69.642
where: short stacking energy: -28.685
Base-Backbone interact. energy: -0.962
local terms energy: -39.094898
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -8.666
flat angles P-C4'-P energy: -6.447
tors. eta vs tors. theta energy: -6.477
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: 9
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -105.729193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.729193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.735132 (E_RNA)
where:
Base-Base interactions energy: -66.322
where: short stacking energy: -30.135
Base-Backbone interact. energy: -0.405
local terms energy: -39.007398
where:
bonds (distance) C4'-P energy: -8.172
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -7.368
flat angles P-C4'-P energy: -5.004
tors. eta vs tors. theta energy: -9.798
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: 8
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -102.612831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.612831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.612831 (E_RNA)
where:
Base-Base interactions energy: -67.340
where: short stacking energy: -30.041
Base-Backbone interact. energy: -0.393
local terms energy: -34.879865
where:
bonds (distance) C4'-P energy: -7.009
bonds (distance) P-C4' energy: -8.084
flat angles C4'-P-C4' energy: -8.125
flat angles P-C4'-P energy: -5.946
tors. eta vs tors. theta energy: -5.716
Dist. restrs. and SS energy: 0.000 (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: 78
Temperature: 1.050000
Total energy: -102.859658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.859658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.860124 (E_RNA)
where:
Base-Base interactions energy: -72.240
where: short stacking energy: -29.388
Base-Backbone interact. energy: -0.108
local terms energy: -30.511956
where:
bonds (distance) C4'-P energy: -3.701
bonds (distance) P-C4' energy: -7.483
flat angles C4'-P-C4' energy: -8.728
flat angles P-C4'-P energy: -3.318
tors. eta vs tors. theta energy: -7.281
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -98.449583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.449583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.525156 (E_RNA)
where:
Base-Base interactions energy: -62.306
where: short stacking energy: -26.040
Base-Backbone interact. energy: -0.053
local terms energy: -36.166705
where:
bonds (distance) C4'-P energy: -8.291
bonds (distance) P-C4' energy: -9.824
flat angles C4'-P-C4' energy: -5.648
flat angles P-C4'-P energy: -4.345
tors. eta vs tors. theta energy: -8.058
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -100.499331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.499331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.557418 (E_RNA)
where:
Base-Base interactions energy: -64.697
where: short stacking energy: -25.209
Base-Backbone interact. energy: -0.852
local terms energy: -35.008135
where:
bonds (distance) C4'-P energy: -7.613
bonds (distance) P-C4' energy: -7.284
flat angles C4'-P-C4' energy: -7.593
flat angles P-C4'-P energy: -6.531
tors. eta vs tors. theta energy: -5.987
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -95.568607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.568607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.763582 (E_RNA)
where:
Base-Base interactions energy: -57.531
where: short stacking energy: -20.745
Base-Backbone interact. energy: -0.058
local terms energy: -38.175066
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -8.215
flat angles P-C4'-P energy: -5.211
tors. eta vs tors. theta energy: -7.819
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -92.685566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.685566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.685566 (E_RNA)
where:
Base-Base interactions energy: -65.170
where: short stacking energy: -24.039
Base-Backbone interact. energy: -0.044
local terms energy: -27.472202
where:
bonds (distance) C4'-P energy: -6.984
bonds (distance) P-C4' energy: -6.674
flat angles C4'-P-C4' energy: -6.928
flat angles P-C4'-P energy: -1.744
tors. eta vs tors. theta energy: -5.142
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -96.773442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.773442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.843668 (E_RNA)
where:
Base-Base interactions energy: -62.575
where: short stacking energy: -24.580
Base-Backbone interact. energy: -1.010
local terms energy: -33.258958
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -6.438
flat angles C4'-P-C4' energy: -8.750
flat angles P-C4'-P energy: -3.708
tors. eta vs tors. theta energy: -6.775
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -84.346416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.346416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.376920 (E_RNA)
where:
Base-Base interactions energy: -55.331
where: short stacking energy: -20.789
Base-Backbone interact. energy: -0.594
local terms energy: -28.452057
where:
bonds (distance) C4'-P energy: -7.141
bonds (distance) P-C4' energy: -7.481
flat angles C4'-P-C4' energy: -6.418
flat angles P-C4'-P energy: -2.692
tors. eta vs tors. theta energy: -4.721
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: 1
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -107.600757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.600757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.614261 (E_RNA)
where:
Base-Base interactions energy: -71.520
where: short stacking energy: -29.920
Base-Backbone interact. energy: -1.420
local terms energy: -34.674221
where:
bonds (distance) C4'-P energy: -5.178
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -6.328
flat angles P-C4'-P energy: -6.791
tors. eta vs tors. theta energy: -6.789
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -101.923401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.923401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.960250 (E_RNA)
where:
Base-Base interactions energy: -63.559
where: short stacking energy: -25.403
Base-Backbone interact. energy: -0.426
local terms energy: -37.974792
where:
bonds (distance) C4'-P energy: -8.549
bonds (distance) P-C4' energy: -8.100
flat angles C4'-P-C4' energy: -9.069
flat angles P-C4'-P energy: -7.585
tors. eta vs tors. theta energy: -4.672
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -107.522532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.522532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.522532 (E_RNA)
where:
Base-Base interactions energy: -73.833
where: short stacking energy: -31.276
Base-Backbone interact. energy: -1.324
local terms energy: -32.365597
where:
bonds (distance) C4'-P energy: -4.938
bonds (distance) P-C4' energy: -6.674
flat angles C4'-P-C4' energy: -8.069
flat angles P-C4'-P energy: -4.517
tors. eta vs tors. theta energy: -8.168
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -104.027921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.027921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.077945 (E_RNA)
where:
Base-Base interactions energy: -69.326
where: short stacking energy: -27.523
Base-Backbone interact. energy: -1.650
local terms energy: -33.101236
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.436
flat angles C4'-P-C4' energy: -5.628
flat angles P-C4'-P energy: -5.879
tors. eta vs tors. theta energy: -5.118
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: 79
Temperature: 1.100000
Total energy: -98.239689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.239689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.239689 (E_RNA)
where:
Base-Base interactions energy: -68.651
where: short stacking energy: -26.249
Base-Backbone interact. energy: -0.100
local terms energy: -29.488671
where:
bonds (distance) C4'-P energy: -5.307
bonds (distance) P-C4' energy: -9.106
flat angles C4'-P-C4' energy: -5.115
flat angles P-C4'-P energy: -5.093
tors. eta vs tors. theta energy: -4.868
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: 6, replica: 10
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -99.262847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.262847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.268583 (E_RNA)
where:
Base-Base interactions energy: -66.165
where: short stacking energy: -25.574
Base-Backbone interact. energy: -0.234
local terms energy: -32.869485
where:
bonds (distance) C4'-P energy: -6.587
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -9.162
flat angles P-C4'-P energy: -2.589
tors. eta vs tors. theta energy: -6.483
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -100.832116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.832116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.031642 (E_RNA)
where:
Base-Base interactions energy: -63.890
where: short stacking energy: -25.309
Base-Backbone interact. energy: -0.502
local terms energy: -36.639315
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.146
flat angles P-C4'-P energy: -6.086
tors. eta vs tors. theta energy: -6.510
Dist. restrs. and SS energy: 0.200 (S_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: 79
Temperature: 1.250000
Total energy: -97.230685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.230685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.279578 (E_RNA)
where:
Base-Base interactions energy: -64.935
where: short stacking energy: -25.566
Base-Backbone interact. energy: -0.961
local terms energy: -31.384232
where:
bonds (distance) C4'-P energy: -6.256
bonds (distance) P-C4' energy: -6.168
flat angles C4'-P-C4' energy: -8.522
flat angles P-C4'-P energy: -3.226
tors. eta vs tors. theta energy: -7.212
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -89.115380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.115380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.281177 (E_RNA)
where:
Base-Base interactions energy: -61.595
where: short stacking energy: -21.218
Base-Backbone interact. energy: -0.036
local terms energy: -27.649648
where:
bonds (distance) C4'-P energy: -6.011
bonds (distance) P-C4' energy: -6.839
flat angles C4'-P-C4' energy: -6.227
flat angles P-C4'-P energy: -3.190
tors. eta vs tors. theta energy: -5.382
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -95.454806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.454806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.472984 (E_RNA)
where:
Base-Base interactions energy: -62.142
where: short stacking energy: -23.807
Base-Backbone interact. energy: -0.620
local terms energy: -32.711109
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -7.985
flat angles C4'-P-C4' energy: -8.566
flat angles P-C4'-P energy: -2.777
tors. eta vs tors. theta energy: -6.113
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -106.250057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.250057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.725797 (E_RNA)
where:
Base-Base interactions energy: -69.261
where: short stacking energy: -32.129
Base-Backbone interact. energy: -0.000
local terms energy: -37.464707
where:
bonds (distance) C4'-P energy: -8.743
bonds (distance) P-C4' energy: -8.119
flat angles C4'-P-C4' energy: -7.998
flat angles P-C4'-P energy: -4.370
tors. eta vs tors. theta energy: -8.235
Dist. restrs. and SS energy: 0.476 (S_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: 80
Temperature: 0.950000
Total energy: -107.533775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.533775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.557359 (E_RNA)
where:
Base-Base interactions energy: -72.362
where: short stacking energy: -30.209
Base-Backbone interact. energy: -1.678
local terms energy: -33.517561
where:
bonds (distance) C4'-P energy: -6.802
bonds (distance) P-C4' energy: -6.868
flat angles C4'-P-C4' energy: -5.804
flat angles P-C4'-P energy: -6.369
tors. eta vs tors. theta energy: -7.675
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: 3
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -108.435045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.435045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.439112 (E_RNA)
where:
Base-Base interactions energy: -73.170
where: short stacking energy: -28.106
Base-Backbone interact. energy: -0.929
local terms energy: -34.339745
where:
bonds (distance) C4'-P energy: -7.456
bonds (distance) P-C4' energy: -7.597
flat angles C4'-P-C4' energy: -8.455
flat angles P-C4'-P energy: -3.736
tors. eta vs tors. theta energy: -7.095
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: 9
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -107.672017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.672017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.678096 (E_RNA)
where:
Base-Base interactions energy: -72.813
where: short stacking energy: -29.595
Base-Backbone interact. energy: -0.000
local terms energy: -34.864728
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -6.299
flat angles C4'-P-C4' energy: -6.090
flat angles P-C4'-P energy: -6.412
tors. eta vs tors. theta energy: -7.616
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: 10
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -98.826814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.826814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.834290 (E_RNA)
where:
Base-Base interactions energy: -63.625
where: short stacking energy: -26.101
Base-Backbone interact. energy: -0.119
local terms energy: -35.090050
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -7.529
flat angles P-C4'-P energy: -4.972
tors. eta vs tors. theta energy: -6.761
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: 7
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -99.282049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.282049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.439917 (E_RNA)
where:
Base-Base interactions energy: -63.384
where: short stacking energy: -28.198
Base-Backbone interact. energy: -0.000
local terms energy: -36.055745
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -8.791
flat angles P-C4'-P energy: -3.926
tors. eta vs tors. theta energy: -7.113
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: 7, replica: 6
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -98.865726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.865726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.865726 (E_RNA)
where:
Base-Base interactions energy: -66.075
where: short stacking energy: -25.248
Base-Backbone interact. energy: -0.001
local terms energy: -32.790081
where:
bonds (distance) C4'-P energy: -8.076
bonds (distance) P-C4' energy: -7.174
flat angles C4'-P-C4' energy: -7.351
flat angles P-C4'-P energy: -6.314
tors. eta vs tors. theta energy: -3.875
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -93.848409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.848409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.848409 (E_RNA)
where:
Base-Base interactions energy: -61.975
where: short stacking energy: -25.726
Base-Backbone interact. energy: -0.273
local terms energy: -31.600181
where:
bonds (distance) C4'-P energy: -4.852
bonds (distance) P-C4' energy: -8.246
flat angles C4'-P-C4' energy: -7.864
flat angles P-C4'-P energy: -5.506
tors. eta vs tors. theta energy: -5.132
Dist. restrs. and SS energy: -0.000 (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: 80
Temperature: 1.300000
Total energy: -93.426914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.426914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.426914 (E_RNA)
where:
Base-Base interactions energy: -65.819
where: short stacking energy: -26.182
Base-Backbone interact. energy: 1.093
local terms energy: -28.701567
where:
bonds (distance) C4'-P energy: -8.234
bonds (distance) P-C4' energy: -4.428
flat angles C4'-P-C4' energy: -7.275
flat angles P-C4'-P energy: -2.706
tors. eta vs tors. theta energy: -6.060
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: 10, replica: 5
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -96.991277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.991277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.359483 (E_RNA)
where:
Base-Base interactions energy: -64.346
where: short stacking energy: -26.887
Base-Backbone interact. energy: -0.762
local terms energy: -32.251370
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -8.905
flat angles C4'-P-C4' energy: -4.901
flat angles P-C4'-P energy: -5.783
tors. eta vs tors. theta energy: -5.191
Dist. restrs. and SS energy: 0.368 (S_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: 81
Temperature: 0.900000
Total energy: -109.735648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.735648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.735648 (E_RNA)
where:
Base-Base interactions energy: -72.609
where: short stacking energy: -29.830
Base-Backbone interact. energy: -0.344
local terms energy: -36.782664
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -8.126
flat angles P-C4'-P energy: -5.668
tors. eta vs tors. theta energy: -7.754
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -106.452534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.452534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.452534 (E_RNA)
where:
Base-Base interactions energy: -72.370
where: short stacking energy: -29.543
Base-Backbone interact. energy: -0.000
local terms energy: -34.081886
where:
bonds (distance) C4'-P energy: -6.426
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -5.514
flat angles P-C4'-P energy: -6.287
tors. eta vs tors. theta energy: -7.212
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -106.419692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.419692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.433078 (E_RNA)
where:
Base-Base interactions energy: -70.540
where: short stacking energy: -28.151
Base-Backbone interact. energy: -0.048
local terms energy: -35.845506
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -7.836
flat angles C4'-P-C4' energy: -8.003
flat angles P-C4'-P energy: -3.936
tors. eta vs tors. theta energy: -8.047
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -103.806312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.806312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.806312 (E_RNA)
where:
Base-Base interactions energy: -67.090
where: short stacking energy: -24.890
Base-Backbone interact. energy: -0.027
local terms energy: -36.690185
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -8.784
flat angles C4'-P-C4' energy: -8.747
flat angles P-C4'-P energy: -4.355
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: 5, replica: 10
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -101.537608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.537608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.537608 (E_RNA)
where:
Base-Base interactions energy: -71.981
where: short stacking energy: -29.289
Base-Backbone interact. energy: -0.000
local terms energy: -29.556000
where:
bonds (distance) C4'-P energy: -5.456
bonds (distance) P-C4' energy: -6.281
flat angles C4'-P-C4' energy: -7.848
flat angles P-C4'-P energy: -2.652
tors. eta vs tors. theta energy: -7.319
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -105.050231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.050231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.191856 (E_RNA)
where:
Base-Base interactions energy: -72.870
where: short stacking energy: -32.404
Base-Backbone interact. energy: -0.000
local terms energy: -32.321583
where:
bonds (distance) C4'-P energy: -5.733
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -7.705
flat angles P-C4'-P energy: -3.215
tors. eta vs tors. theta energy: -7.910
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: 7, replica: 6
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -98.038745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.038745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.063297 (E_RNA)
where:
Base-Base interactions energy: -68.520
where: short stacking energy: -28.912
Base-Backbone interact. energy: -0.002
local terms energy: -29.541070
where:
bonds (distance) C4'-P energy: -5.593
bonds (distance) P-C4' energy: -6.217
flat angles C4'-P-C4' energy: -8.229
flat angles P-C4'-P energy: -5.814
tors. eta vs tors. theta energy: -3.688
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -91.007020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.007020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.007020 (E_RNA)
where:
Base-Base interactions energy: -62.686
where: short stacking energy: -23.530
Base-Backbone interact. energy: -0.368
local terms energy: -27.953595
where:
bonds (distance) C4'-P energy: -7.837
bonds (distance) P-C4' energy: -8.521
flat angles C4'-P-C4' energy: -4.489
flat angles P-C4'-P energy: -4.448
tors. eta vs tors. theta energy: -2.659
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -98.956645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.956645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.072612 (E_RNA)
where:
Base-Base interactions energy: -66.267
where: short stacking energy: -26.452
Base-Backbone interact. energy: -0.004
local terms energy: -32.801384
where:
bonds (distance) C4'-P energy: -7.290
bonds (distance) P-C4' energy: -8.140
flat angles C4'-P-C4' energy: -8.601
flat angles P-C4'-P energy: -4.257
tors. eta vs tors. theta energy: -4.514
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: 10, replica: 5
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -80.608878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.608878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.811101 (E_RNA)
where:
Base-Base interactions energy: -57.935
where: short stacking energy: -22.738
Base-Backbone interact. energy: -0.001
local terms energy: -22.874890
where:
bonds (distance) C4'-P energy: -3.911
bonds (distance) P-C4' energy: -6.447
flat angles C4'-P-C4' energy: -7.104
flat angles P-C4'-P energy: -1.428
tors. eta vs tors. theta energy: -3.984
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -108.180240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.180240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.180240 (E_RNA)
where:
Base-Base interactions energy: -72.292
where: short stacking energy: -30.937
Base-Backbone interact. energy: -1.524
local terms energy: -34.364551
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -5.130
flat angles P-C4'-P energy: -6.297
tors. eta vs tors. theta energy: -6.046
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -105.114782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.114782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.176157 (E_RNA)
where:
Base-Base interactions energy: -68.580
where: short stacking energy: -27.796
Base-Backbone interact. energy: -0.819
local terms energy: -35.776892
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -7.045
flat angles C4'-P-C4' energy: -7.578
flat angles P-C4'-P energy: -4.694
tors. eta vs tors. theta energy: -8.856
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: 3
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -105.568478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.568478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.588493 (E_RNA)
where:
Base-Base interactions energy: -68.828
where: short stacking energy: -21.718
Base-Backbone interact. energy: -0.475
local terms energy: -36.285755
where:
bonds (distance) C4'-P energy: -6.397
bonds (distance) P-C4' energy: -6.621
flat angles C4'-P-C4' energy: -8.311
flat angles P-C4'-P energy: -7.349
tors. eta vs tors. theta energy: -7.608
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: 9
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -98.824551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.824551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.846242 (E_RNA)
where:
Base-Base interactions energy: -63.273
where: short stacking energy: -23.552
Base-Backbone interact. energy: -1.332
local terms energy: -34.241266
where:
bonds (distance) C4'-P energy: -8.581
bonds (distance) P-C4' energy: -7.622
flat angles C4'-P-C4' energy: -6.559
flat angles P-C4'-P energy: -3.754
tors. eta vs tors. theta energy: -7.725
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -99.569280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.569280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.718146 (E_RNA)
where:
Base-Base interactions energy: -66.170
where: short stacking energy: -25.913
Base-Backbone interact. energy: -0.566
local terms energy: -32.981671
where:
bonds (distance) C4'-P energy: -6.943
bonds (distance) P-C4' energy: -6.643
flat angles C4'-P-C4' energy: -7.004
flat angles P-C4'-P energy: -4.691
tors. eta vs tors. theta energy: -7.700
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -102.748236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.748236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.844443 (E_RNA)
where:
Base-Base interactions energy: -71.384
where: short stacking energy: -28.594
Base-Backbone interact. energy: -0.566
local terms energy: -30.894178
where:
bonds (distance) C4'-P energy: -7.390
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -6.168
flat angles P-C4'-P energy: -4.237
tors. eta vs tors. theta energy: -5.124
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: 7, replica: 2
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -102.768572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.768572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.903881 (E_RNA)
where:
Base-Base interactions energy: -68.780
where: short stacking energy: -29.911
Base-Backbone interact. energy: 0.924
local terms energy: -35.048405
where:
bonds (distance) C4'-P energy: -6.433
bonds (distance) P-C4' energy: -8.179
flat angles C4'-P-C4' energy: -8.546
flat angles P-C4'-P energy: -5.175
tors. eta vs tors. theta energy: -6.716
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: 8, replica: 6
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -95.257111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.257111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.263873 (E_RNA)
where:
Base-Base interactions energy: -63.552
where: short stacking energy: -26.331
Base-Backbone interact. energy: -0.014
local terms energy: -31.698043
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -4.877
flat angles C4'-P-C4' energy: -6.783
flat angles P-C4'-P energy: -5.301
tors. eta vs tors. theta energy: -7.079
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -96.361859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.361859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.401481 (E_RNA)
where:
Base-Base interactions energy: -65.656
where: short stacking energy: -27.390
Base-Backbone interact. energy: -0.699
local terms energy: -30.047184
where:
bonds (distance) C4'-P energy: -5.558
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -6.172
flat angles P-C4'-P energy: -3.570
tors. eta vs tors. theta energy: -6.091
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -85.591485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.591485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.614806 (E_RNA)
where:
Base-Base interactions energy: -55.736
where: short stacking energy: -19.111
Base-Backbone interact. energy: -0.396
local terms energy: -29.483010
where:
bonds (distance) C4'-P energy: -6.859
bonds (distance) P-C4' energy: -5.676
flat angles C4'-P-C4' energy: -5.286
flat angles P-C4'-P energy: -7.024
tors. eta vs tors. theta energy: -4.639
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -113.721598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.721598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.721598 (E_RNA)
where:
Base-Base interactions energy: -73.911
where: short stacking energy: -32.578
Base-Backbone interact. energy: -1.127
local terms energy: -38.683920
where:
bonds (distance) C4'-P energy: -7.107
bonds (distance) P-C4' energy: -9.038
flat angles C4'-P-C4' energy: -8.500
flat angles P-C4'-P energy: -5.670
tors. eta vs tors. theta energy: -8.369
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: 2, replica: 3
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -106.917036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.917036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.016788 (E_RNA)
where:
Base-Base interactions energy: -71.808
where: short stacking energy: -31.214
Base-Backbone interact. energy: -0.674
local terms energy: -34.535658
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -5.323
flat angles P-C4'-P energy: -5.584
tors. eta vs tors. theta energy: -8.009
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: 3, replica: 8
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -104.911974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.911974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.003119 (E_RNA)
where:
Base-Base interactions energy: -69.263
where: short stacking energy: -34.161
Base-Backbone interact. energy: -0.001
local terms energy: -35.738902
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.668
flat angles C4'-P-C4' energy: -7.707
flat angles P-C4'-P energy: -5.215
tors. eta vs tors. theta energy: -6.745
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: 4, replica: 7
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -99.069007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.069007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.074300 (E_RNA)
where:
Base-Base interactions energy: -68.090
where: short stacking energy: -26.158
Base-Backbone interact. energy: -1.147
local terms energy: -29.837185
where:
bonds (distance) C4'-P energy: -6.052
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -6.855
flat angles P-C4'-P energy: -4.031
tors. eta vs tors. theta energy: -3.579
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -99.629202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.629202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.629202 (E_RNA)
where:
Base-Base interactions energy: -66.745
where: short stacking energy: -29.149
Base-Backbone interact. energy: -0.644
local terms energy: -32.239733
where:
bonds (distance) C4'-P energy: -6.657
bonds (distance) P-C4' energy: -6.404
flat angles C4'-P-C4' energy: -7.875
flat angles P-C4'-P energy: -4.318
tors. eta vs tors. theta energy: -6.986
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -107.164722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.164722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.179894 (E_RNA)
where:
Base-Base interactions energy: -72.869
where: short stacking energy: -31.198
Base-Backbone interact. energy: -1.095
local terms energy: -33.215389
where:
bonds (distance) C4'-P energy: -5.439
bonds (distance) P-C4' energy: -8.520
flat angles C4'-P-C4' energy: -8.413
flat angles P-C4'-P energy: -4.154
tors. eta vs tors. theta energy: -6.689
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -101.040060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.040060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.047457 (E_RNA)
where:
Base-Base interactions energy: -67.119
where: short stacking energy: -27.048
Base-Backbone interact. energy: -1.604
local terms energy: -32.324116
where:
bonds (distance) C4'-P energy: -6.300
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -5.164
flat angles P-C4'-P energy: -3.781
tors. eta vs tors. theta energy: -7.991
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: 4
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -97.067866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.067866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.115022 (E_RNA)
where:
Base-Base interactions energy: -63.278
where: short stacking energy: -29.635
Base-Backbone interact. energy: -0.000
local terms energy: -33.837166
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -4.022
flat angles P-C4'-P energy: -5.443
tors. eta vs tors. theta energy: -8.318
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: 9, replica: 6
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -92.151522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.151522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.297779 (E_RNA)
where:
Base-Base interactions energy: -60.385
where: short stacking energy: -26.447
Base-Backbone interact. energy: -0.240
local terms energy: -31.672324
where:
bonds (distance) C4'-P energy: -7.043
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -7.652
flat angles P-C4'-P energy: -3.781
tors. eta vs tors. theta energy: -6.100
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: 10, replica: 5
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -94.800105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.800105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.843917 (E_RNA)
where:
Base-Base interactions energy: -63.089
where: short stacking energy: -27.107
Base-Backbone interact. energy: -1.089
local terms energy: -30.665993
where:
bonds (distance) C4'-P energy: -4.065
bonds (distance) P-C4' energy: -8.774
flat angles C4'-P-C4' energy: -8.593
flat angles P-C4'-P energy: -2.882
tors. eta vs tors. theta energy: -6.352
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: 1, replica: 3
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -108.237470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.237470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.285754 (E_RNA)
where:
Base-Base interactions energy: -72.917
where: short stacking energy: -30.180
Base-Backbone interact. energy: -1.533
local terms energy: -33.836307
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -6.259
flat angles C4'-P-C4' energy: -6.245
flat angles P-C4'-P energy: -3.957
tors. eta vs tors. theta energy: -8.454
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -106.154806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.154806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.244795 (E_RNA)
where:
Base-Base interactions energy: -72.240
where: short stacking energy: -30.817
Base-Backbone interact. energy: -0.315
local terms energy: -33.688891
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -5.680
flat angles P-C4'-P energy: -2.941
tors. eta vs tors. theta energy: -7.707
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: 7
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -101.843301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.843301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.843301 (E_RNA)
where:
Base-Base interactions energy: -68.774
where: short stacking energy: -27.619
Base-Backbone interact. energy: -0.092
local terms energy: -32.976628
where:
bonds (distance) C4'-P energy: -8.474
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -6.840
flat angles P-C4'-P energy: -4.301
tors. eta vs tors. theta energy: -4.504
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: 4, replica: 8
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -105.135504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.135504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.204668 (E_RNA)
where:
Base-Base interactions energy: -69.433
where: short stacking energy: -29.904
Base-Backbone interact. energy: -1.446
local terms energy: -34.326432
where:
bonds (distance) C4'-P energy: -6.454
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -6.066
flat angles P-C4'-P energy: -5.645
tors. eta vs tors. theta energy: -7.497
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: 5, replica: 2
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -101.838250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.838250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.911631 (E_RNA)
where:
Base-Base interactions energy: -66.145
where: short stacking energy: -29.231
Base-Backbone interact. energy: -0.000
local terms energy: -35.766204
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -7.034
flat angles C4'-P-C4' energy: -6.625
flat angles P-C4'-P energy: -4.295
tors. eta vs tors. theta energy: -9.310
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: 9
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -95.505500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.505500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.505500 (E_RNA)
where:
Base-Base interactions energy: -69.376
where: short stacking energy: -28.401
Base-Backbone interact. energy: -0.003
local terms energy: -26.126394
where:
bonds (distance) C4'-P energy: -6.947
bonds (distance) P-C4' energy: -5.926
flat angles C4'-P-C4' energy: -5.410
flat angles P-C4'-P energy: -3.302
tors. eta vs tors. theta energy: -4.542
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -98.761604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.761604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.002038 (E_RNA)
where:
Base-Base interactions energy: -64.405
where: short stacking energy: -27.670
Base-Backbone interact. energy: -0.900
local terms energy: -33.696832
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -7.625
flat angles C4'-P-C4' energy: -7.235
flat angles P-C4'-P energy: -4.863
tors. eta vs tors. theta energy: -5.239
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -96.560534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.560534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.683070 (E_RNA)
where:
Base-Base interactions energy: -63.993
where: short stacking energy: -28.965
Base-Backbone interact. energy: -0.002
local terms energy: -32.687832
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -6.725
flat angles P-C4'-P energy: -5.176
tors. eta vs tors. theta energy: -4.892
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: 9, replica: 5
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -88.114474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.114474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.114474 (E_RNA)
where:
Base-Base interactions energy: -61.065
where: short stacking energy: -21.602
Base-Backbone interact. energy: -1.042
local terms energy: -26.007726
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -6.949
flat angles C4'-P-C4' energy: -5.944
flat angles P-C4'-P energy: -2.209
tors. eta vs tors. theta energy: -3.831
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -84.351790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.351790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.660152 (E_RNA)
where:
Base-Base interactions energy: -55.339
where: short stacking energy: -20.015
Base-Backbone interact. energy: -0.452
local terms energy: -28.869120
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -8.357
flat angles C4'-P-C4' energy: -6.614
flat angles P-C4'-P energy: -3.477
tors. eta vs tors. theta energy: -2.825
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: 1, replica: 3
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -102.899010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.899010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.913444 (E_RNA)
where:
Base-Base interactions energy: -70.569
where: short stacking energy: -27.710
Base-Backbone interact. energy: -0.370
local terms energy: -31.974734
where:
bonds (distance) C4'-P energy: -6.897
bonds (distance) P-C4' energy: -6.579
flat angles C4'-P-C4' energy: -8.283
flat angles P-C4'-P energy: -3.900
tors. eta vs tors. theta energy: -6.316
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -104.777543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.777543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.919637 (E_RNA)
where:
Base-Base interactions energy: -69.094
where: short stacking energy: -27.875
Base-Backbone interact. energy: -0.386
local terms energy: -35.439637
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -7.276
flat angles P-C4'-P energy: -2.554
tors. eta vs tors. theta energy: -8.165
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: 3, replica: 1
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -102.848075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.848075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.848075 (E_RNA)
where:
Base-Base interactions energy: -70.513
where: short stacking energy: -28.859
Base-Backbone interact. energy: -0.039
local terms energy: -32.295469
where:
bonds (distance) C4'-P energy: -6.790
bonds (distance) P-C4' energy: -7.551
flat angles C4'-P-C4' energy: -7.400
flat angles P-C4'-P energy: -4.962
tors. eta vs tors. theta energy: -5.593
Dist. restrs. and SS energy: 0.000 (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: 85
Temperature: 1.050000
Total energy: -105.092528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.092528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.092528 (E_RNA)
where:
Base-Base interactions energy: -65.827
where: short stacking energy: -26.936
Base-Backbone interact. energy: -0.433
local terms energy: -38.832504
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -9.253
flat angles P-C4'-P energy: -4.368
tors. eta vs tors. theta energy: -8.899
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -102.074195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.074195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.074195 (E_RNA)
where:
Base-Base interactions energy: -71.507
where: short stacking energy: -28.244
Base-Backbone interact. energy: -0.001
local terms energy: -30.566927
where:
bonds (distance) C4'-P energy: -4.881
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -7.286
flat angles P-C4'-P energy: -4.253
tors. eta vs tors. theta energy: -7.053
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -101.438039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.438039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.473015 (E_RNA)
where:
Base-Base interactions energy: -65.830
where: short stacking energy: -25.728
Base-Backbone interact. energy: -1.207
local terms energy: -34.435601
where:
bonds (distance) C4'-P energy: -7.977
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -5.579
flat angles P-C4'-P energy: -6.493
tors. eta vs tors. theta energy: -6.223
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -100.137043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.137043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.170747 (E_RNA)
where:
Base-Base interactions energy: -68.895
where: short stacking energy: -34.071
Base-Backbone interact. energy: -0.002
local terms energy: -31.273426
where:
bonds (distance) C4'-P energy: -3.047
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -8.938
flat angles P-C4'-P energy: -5.691
tors. eta vs tors. theta energy: -5.584
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -93.076497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.076497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.087433 (E_RNA)
where:
Base-Base interactions energy: -62.720
where: short stacking energy: -25.633
Base-Backbone interact. energy: -0.403
local terms energy: -29.964023
where:
bonds (distance) C4'-P energy: -6.685
bonds (distance) P-C4' energy: -7.001
flat angles C4'-P-C4' energy: -7.225
flat angles P-C4'-P energy: -5.053
tors. eta vs tors. theta energy: -3.999
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -94.103776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.103776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.290092 (E_RNA)
where:
Base-Base interactions energy: -59.907
where: short stacking energy: -27.794
Base-Backbone interact. energy: -0.375
local terms energy: -34.007445
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -7.524
flat angles C4'-P-C4' energy: -6.828
flat angles P-C4'-P energy: -2.591
tors. eta vs tors. theta energy: -9.708
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: 6
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -91.766343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.766343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.766343 (E_RNA)
where:
Base-Base interactions energy: -63.624
where: short stacking energy: -23.209
Base-Backbone interact. energy: 0.201
local terms energy: -28.342947
where:
bonds (distance) C4'-P energy: -6.574
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -4.391
flat angles P-C4'-P energy: -5.699
tors. eta vs tors. theta energy: -3.535
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -109.854670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.854670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.860050 (E_RNA)
where:
Base-Base interactions energy: -70.429
where: short stacking energy: -29.369
Base-Backbone interact. energy: -0.098
local terms energy: -39.333149
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -9.035
flat angles C4'-P-C4' energy: -9.128
flat angles P-C4'-P energy: -4.339
tors. eta vs tors. theta energy: -8.033
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: 3
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -107.456718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.456718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.624743 (E_RNA)
where:
Base-Base interactions energy: -72.250
where: short stacking energy: -28.865
Base-Backbone interact. energy: -0.004
local terms energy: -35.370590
where:
bonds (distance) C4'-P energy: -7.576
bonds (distance) P-C4' energy: -7.770
flat angles C4'-P-C4' energy: -6.944
flat angles P-C4'-P energy: -5.268
tors. eta vs tors. theta energy: -7.812
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -101.763460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.763460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.763460 (E_RNA)
where:
Base-Base interactions energy: -69.117
where: short stacking energy: -30.214
Base-Backbone interact. energy: -0.710
local terms energy: -31.936400
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -6.987
flat angles C4'-P-C4' energy: -4.366
flat angles P-C4'-P energy: -6.940
tors. eta vs tors. theta energy: -5.869
Dist. restrs. and SS energy: 0.000 (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: 86
Temperature: 1.050000
Total energy: -104.472955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.472955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.494228 (E_RNA)
where:
Base-Base interactions energy: -69.848
where: short stacking energy: -27.529
Base-Backbone interact. energy: -1.484
local terms energy: -33.161524
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -5.308
flat angles C4'-P-C4' energy: -6.196
flat angles P-C4'-P energy: -7.107
tors. eta vs tors. theta energy: -5.986
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -101.346177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.346177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.563572 (E_RNA)
where:
Base-Base interactions energy: -70.955
where: short stacking energy: -29.138
Base-Backbone interact. energy: -1.882
local terms energy: -28.725916
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -4.889
flat angles C4'-P-C4' energy: -5.113
flat angles P-C4'-P energy: -5.009
tors. eta vs tors. theta energy: -6.446
Dist. restrs. and SS energy: 0.217 (S_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: 86
Temperature: 1.150000
Total energy: -101.687811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.687811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.712775 (E_RNA)
where:
Base-Base interactions energy: -68.063
where: short stacking energy: -26.249
Base-Backbone interact. energy: -0.003
local terms energy: -33.646151
where:
bonds (distance) C4'-P energy: -5.174
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -5.782
flat angles P-C4'-P energy: -4.230
tors. eta vs tors. theta energy: -8.882
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -99.495788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.495788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.549231 (E_RNA)
where:
Base-Base interactions energy: -66.123
where: short stacking energy: -28.013
Base-Backbone interact. energy: -0.316
local terms energy: -33.109972
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -5.196
flat angles C4'-P-C4' energy: -8.379
flat angles P-C4'-P energy: -5.052
tors. eta vs tors. theta energy: -5.972
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: 5
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -101.738678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.738678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.768123 (E_RNA)
where:
Base-Base interactions energy: -66.924
where: short stacking energy: -28.313
Base-Backbone interact. energy: -0.001
local terms energy: -34.843335
where:
bonds (distance) C4'-P energy: -5.812
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -5.905
flat angles P-C4'-P energy: -5.373
tors. eta vs tors. theta energy: -8.859
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -91.140922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.140922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.140922 (E_RNA)
where:
Base-Base interactions energy: -67.605
where: short stacking energy: -24.972
Base-Backbone interact. energy: 1.071
local terms energy: -24.607171
where:
bonds (distance) C4'-P energy: -2.892
bonds (distance) P-C4' energy: -4.558
flat angles C4'-P-C4' energy: -6.059
flat angles P-C4'-P energy: -4.774
tors. eta vs tors. theta energy: -6.324
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -86.189360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.189360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.189360 (E_RNA)
where:
Base-Base interactions energy: -56.364
where: short stacking energy: -24.645
Base-Backbone interact. energy: -0.636
local terms energy: -29.189185
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -6.320
flat angles C4'-P-C4' energy: -6.971
flat angles P-C4'-P energy: -2.840
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: 1, replica: 7
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -106.432702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.432702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.432702 (E_RNA)
where:
Base-Base interactions energy: -66.701
where: short stacking energy: -26.233
Base-Backbone interact. energy: -1.116
local terms energy: -38.615828
where:
bonds (distance) C4'-P energy: -7.402
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -7.745
flat angles P-C4'-P energy: -6.753
tors. eta vs tors. theta energy: -8.058
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -101.457181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.457181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.457181 (E_RNA)
where:
Base-Base interactions energy: -67.068
where: short stacking energy: -28.169
Base-Backbone interact. energy: -0.499
local terms energy: -33.890432
where:
bonds (distance) C4'-P energy: -4.590
bonds (distance) P-C4' energy: -8.883
flat angles C4'-P-C4' energy: -7.916
flat angles P-C4'-P energy: -5.290
tors. eta vs tors. theta energy: -7.212
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -99.476958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.476958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.709589 (E_RNA)
where:
Base-Base interactions energy: -66.173
where: short stacking energy: -26.121
Base-Backbone interact. energy: -1.406
local terms energy: -32.130524
where:
bonds (distance) C4'-P energy: -1.408
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -5.505
flat angles P-C4'-P energy: -6.258
tors. eta vs tors. theta energy: -9.404
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -105.797009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.797009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.799800 (E_RNA)
where:
Base-Base interactions energy: -69.557
where: short stacking energy: -32.081
Base-Backbone interact. energy: -0.755
local terms energy: -35.487758
where:
bonds (distance) C4'-P energy: -5.890
bonds (distance) P-C4' energy: -7.065
flat angles C4'-P-C4' energy: -7.166
flat angles P-C4'-P energy: -6.674
tors. eta vs tors. theta energy: -8.691
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: 10
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -100.958909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.958909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.964698 (E_RNA)
where:
Base-Base interactions energy: -68.944
where: short stacking energy: -28.033
Base-Backbone interact. energy: -0.004
local terms energy: -32.017498
where:
bonds (distance) C4'-P energy: -8.139
bonds (distance) P-C4' energy: -7.585
flat angles C4'-P-C4' energy: -6.889
flat angles P-C4'-P energy: -4.247
tors. eta vs tors. theta energy: -5.157
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -98.401835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.401835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.401835 (E_RNA)
where:
Base-Base interactions energy: -69.107
where: short stacking energy: -28.438
Base-Backbone interact. energy: -0.332
local terms energy: -28.962756
where:
bonds (distance) C4'-P energy: -5.927
bonds (distance) P-C4' energy: -5.490
flat angles C4'-P-C4' energy: -7.486
flat angles P-C4'-P energy: -2.306
tors. eta vs tors. theta energy: -7.754
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -97.582190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.582190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.597659 (E_RNA)
where:
Base-Base interactions energy: -65.932
where: short stacking energy: -26.744
Base-Backbone interact. energy: -0.211
local terms energy: -31.455117
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -4.541
flat angles P-C4'-P energy: -4.483
tors. eta vs tors. theta energy: -6.421
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -91.231309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.231309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.231309 (E_RNA)
where:
Base-Base interactions energy: -65.746
where: short stacking energy: -24.658
Base-Backbone interact. energy: 2.875
local terms energy: -28.359979
where:
bonds (distance) C4'-P energy: -3.265
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -6.638
flat angles P-C4'-P energy: -4.851
tors. eta vs tors. theta energy: -4.522
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -86.421252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.421252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.854261 (E_RNA)
where:
Base-Base interactions energy: -60.726
where: short stacking energy: -23.697
Base-Backbone interact. energy: -0.012
local terms energy: -26.117191
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -3.610
flat angles C4'-P-C4' energy: -8.447
flat angles P-C4'-P energy: 0.449
tors. eta vs tors. theta energy: -6.291
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -92.157839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.157839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.335922 (E_RNA)
where:
Base-Base interactions energy: -60.782
where: short stacking energy: -22.020
Base-Backbone interact. energy: -0.494
local terms energy: -31.060478
where:
bonds (distance) C4'-P energy: -8.283
bonds (distance) P-C4' energy: -5.522
flat angles C4'-P-C4' energy: -6.030
flat angles P-C4'-P energy: -4.143
tors. eta vs tors. theta energy: -7.083
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -109.636416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.636416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.799668 (E_RNA)
where:
Base-Base interactions energy: -71.895
where: short stacking energy: -31.317
Base-Backbone interact. energy: -0.000
local terms energy: -37.904555
where:
bonds (distance) C4'-P energy: -7.046
bonds (distance) P-C4' energy: -8.179
flat angles C4'-P-C4' energy: -6.784
flat angles P-C4'-P energy: -5.848
tors. eta vs tors. theta energy: -10.047
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: 2, replica: 7
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -103.582014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.582014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.675296 (E_RNA)
where:
Base-Base interactions energy: -69.222
where: short stacking energy: -30.020
Base-Backbone interact. energy: -1.277
local terms energy: -33.176165
where:
bonds (distance) C4'-P energy: -8.371
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -7.383
flat angles P-C4'-P energy: -4.553
tors. eta vs tors. theta energy: -5.768
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: 3, replica: 3
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -106.085444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.085444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.085444 (E_RNA)
where:
Base-Base interactions energy: -67.632
where: short stacking energy: -29.242
Base-Backbone interact. energy: -1.378
local terms energy: -37.075729
where:
bonds (distance) C4'-P energy: -6.279
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -6.833
flat angles P-C4'-P energy: -6.661
tors. eta vs tors. theta energy: -8.411
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -100.381045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.381045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.381045 (E_RNA)
where:
Base-Base interactions energy: -65.918
where: short stacking energy: -25.088
Base-Backbone interact. energy: -0.260
local terms energy: -34.203588
where:
bonds (distance) C4'-P energy: -6.114
bonds (distance) P-C4' energy: -8.798
flat angles C4'-P-C4' energy: -6.180
flat angles P-C4'-P energy: -6.611
tors. eta vs tors. theta energy: -6.501
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -101.790883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.790883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.791249 (E_RNA)
where:
Base-Base interactions energy: -67.533
where: short stacking energy: -28.151
Base-Backbone interact. energy: -0.019
local terms energy: -34.238452
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -8.600
flat angles C4'-P-C4' energy: -7.580
flat angles P-C4'-P energy: -5.743
tors. eta vs tors. theta energy: -4.391
Dist. restrs. and SS energy: 0.000 (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: 88
Temperature: 1.150000
Total energy: -95.097707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.097707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.163496 (E_RNA)
where:
Base-Base interactions energy: -64.325
where: short stacking energy: -26.226
Base-Backbone interact. energy: -0.070
local terms energy: -30.769223
where:
bonds (distance) C4'-P energy: -7.045
bonds (distance) P-C4' energy: -7.076
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -3.874
tors. eta vs tors. theta energy: -4.994
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: 6
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -94.696925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.696925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.749859 (E_RNA)
where:
Base-Base interactions energy: -66.873
where: short stacking energy: -27.331
Base-Backbone interact. energy: -0.001
local terms energy: -27.876092
where:
bonds (distance) C4'-P energy: -5.241
bonds (distance) P-C4' energy: -4.855
flat angles C4'-P-C4' energy: -7.729
flat angles P-C4'-P energy: -3.205
tors. eta vs tors. theta energy: -6.845
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -94.996533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.996533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.285869 (E_RNA)
where:
Base-Base interactions energy: -66.561
where: short stacking energy: -26.861
Base-Backbone interact. energy: -0.126
local terms energy: -28.599166
where:
bonds (distance) C4'-P energy: -3.884
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -6.611
flat angles P-C4'-P energy: -2.109
tors. eta vs tors. theta energy: -7.119
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: 9, replica: 5
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -93.938409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.938409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.954150 (E_RNA)
where:
Base-Base interactions energy: -63.061
where: short stacking energy: -22.348
Base-Backbone interact. energy: -1.431
local terms energy: -29.462260
where:
bonds (distance) C4'-P energy: -4.462
bonds (distance) P-C4' energy: -8.256
flat angles C4'-P-C4' energy: -7.114
flat angles P-C4'-P energy: -5.457
tors. eta vs tors. theta energy: -4.172
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -92.023271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.023271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.037944 (E_RNA)
where:
Base-Base interactions energy: -61.861
where: short stacking energy: -21.933
Base-Backbone interact. energy: -0.108
local terms energy: -30.069647
where:
bonds (distance) C4'-P energy: -7.382
bonds (distance) P-C4' energy: -4.942
flat angles C4'-P-C4' energy: -8.321
flat angles P-C4'-P energy: -5.763
tors. eta vs tors. theta energy: -3.662
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -107.719750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.719750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.719750 (E_RNA)
where:
Base-Base interactions energy: -73.165
where: short stacking energy: -30.153
Base-Backbone interact. energy: -0.059
local terms energy: -34.495740
where:
bonds (distance) C4'-P energy: -6.346
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -7.718
flat angles P-C4'-P energy: -2.400
tors. eta vs tors. theta energy: -9.174
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -109.123984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.123984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.145059 (E_RNA)
where:
Base-Base interactions energy: -70.494
where: short stacking energy: -28.822
Base-Backbone interact. energy: -0.702
local terms energy: -37.949299
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -8.567
flat angles P-C4'-P energy: -4.822
tors. eta vs tors. theta energy: -7.808
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -107.843934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.843934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.853030 (E_RNA)
where:
Base-Base interactions energy: -70.736
where: short stacking energy: -32.885
Base-Backbone interact. energy: -0.000
local terms energy: -37.116514
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -7.742
flat angles P-C4'-P energy: -6.109
tors. eta vs tors. theta energy: -8.150
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: 2
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -105.794722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.794722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.794722 (E_RNA)
where:
Base-Base interactions energy: -69.494
where: short stacking energy: -27.957
Base-Backbone interact. energy: -0.296
local terms energy: -36.004256
where:
bonds (distance) C4'-P energy: -6.834
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -7.685
flat angles P-C4'-P energy: -5.374
tors. eta vs tors. theta energy: -7.282
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -99.512441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.512441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.777848 (E_RNA)
where:
Base-Base interactions energy: -65.645
where: short stacking energy: -25.172
Base-Backbone interact. energy: -0.048
local terms energy: -34.085075
where:
bonds (distance) C4'-P energy: -7.481
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -5.781
flat angles P-C4'-P energy: -3.969
tors. eta vs tors. theta energy: -7.999
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -103.631759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.631759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.631759 (E_RNA)
where:
Base-Base interactions energy: -72.898
where: short stacking energy: -30.149
Base-Backbone interact. energy: -0.837
local terms energy: -29.896918
where:
bonds (distance) C4'-P energy: -6.495
bonds (distance) P-C4' energy: -7.131
flat angles C4'-P-C4' energy: -7.297
flat angles P-C4'-P energy: -4.286
tors. eta vs tors. theta energy: -4.688
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -103.095564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.095564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.181772 (E_RNA)
where:
Base-Base interactions energy: -68.497
where: short stacking energy: -29.945
Base-Backbone interact. energy: -1.482
local terms energy: -33.202096
where:
bonds (distance) C4'-P energy: -6.375
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -6.984
flat angles P-C4'-P energy: -4.717
tors. eta vs tors. theta energy: -7.177
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: 8
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -98.846058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.846058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.163741 (E_RNA)
where:
Base-Base interactions energy: -64.524
where: short stacking energy: -26.937
Base-Backbone interact. energy: -0.032
local terms energy: -34.608216
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -4.428
flat angles P-C4'-P energy: -4.722
tors. eta vs tors. theta energy: -9.046
Dist. restrs. and SS energy: 0.318 (S_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: 89
Temperature: 1.300000
Total energy: -91.278927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.278927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.308928 (E_RNA)
where:
Base-Base interactions energy: -60.941
where: short stacking energy: -26.192
Base-Backbone interact. energy: 0.050
local terms energy: -30.417448
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -4.619
flat angles C4'-P-C4' energy: -7.498
flat angles P-C4'-P energy: -6.076
tors. eta vs tors. theta energy: -5.241
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: 4
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -92.146924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.146924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.193500 (E_RNA)
where:
Base-Base interactions energy: -63.756
where: short stacking energy: -26.103
Base-Backbone interact. energy: -1.155
local terms energy: -27.282542
where:
bonds (distance) C4'-P energy: -5.759
bonds (distance) P-C4' energy: -7.791
flat angles C4'-P-C4' energy: -6.985
flat angles P-C4'-P energy: -2.295
tors. eta vs tors. theta energy: -4.453
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: 1, replica: 3
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -110.123108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.123108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.123108 (E_RNA)
where:
Base-Base interactions energy: -72.310
where: short stacking energy: -29.821
Base-Backbone interact. energy: -0.737
local terms energy: -37.075366
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -7.227
flat angles C4'-P-C4' energy: -7.163
flat angles P-C4'-P energy: -5.985
tors. eta vs tors. theta energy: -8.367
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -106.371553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.371553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.409965 (E_RNA)
where:
Base-Base interactions energy: -72.340
where: short stacking energy: -29.673
Base-Backbone interact. energy: -0.426
local terms energy: -33.643449
where:
bonds (distance) C4'-P energy: -6.664
bonds (distance) P-C4' energy: -7.863
flat angles C4'-P-C4' energy: -5.890
flat angles P-C4'-P energy: -4.942
tors. eta vs tors. theta energy: -8.283
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -107.970793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.970793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.973865 (E_RNA)
where:
Base-Base interactions energy: -68.477
where: short stacking energy: -29.791
Base-Backbone interact. energy: -1.255
local terms energy: -38.242531
where:
bonds (distance) C4'-P energy: -8.665
bonds (distance) P-C4' energy: -8.863
flat angles C4'-P-C4' energy: -8.037
flat angles P-C4'-P energy: -5.411
tors. eta vs tors. theta energy: -7.267
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -100.892475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.892475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.078624 (E_RNA)
where:
Base-Base interactions energy: -65.476
where: short stacking energy: -29.892
Base-Backbone interact. energy: -0.001
local terms energy: -35.602236
where:
bonds (distance) C4'-P energy: -9.153
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.440
flat angles P-C4'-P energy: -5.011
tors. eta vs tors. theta energy: -6.623
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: 5, replica: 6
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -97.197479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.197479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.243005 (E_RNA)
where:
Base-Base interactions energy: -64.716
where: short stacking energy: -25.669
Base-Backbone interact. energy: -0.339
local terms energy: -32.187692
where:
bonds (distance) C4'-P energy: -4.110
bonds (distance) P-C4' energy: -9.035
flat angles C4'-P-C4' energy: -6.199
flat angles P-C4'-P energy: -4.006
tors. eta vs tors. theta energy: -8.837
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: 9
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -101.206526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.206526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.239792 (E_RNA)
where:
Base-Base interactions energy: -62.033
where: short stacking energy: -25.069
Base-Backbone interact. energy: -0.100
local terms energy: -39.106146
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -7.198
flat angles C4'-P-C4' energy: -8.871
flat angles P-C4'-P energy: -6.725
tors. eta vs tors. theta energy: -8.086
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: 8
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -97.321274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.321274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.371449 (E_RNA)
where:
Base-Base interactions energy: -64.579
where: short stacking energy: -22.565
Base-Backbone interact. energy: -0.610
local terms energy: -32.182269
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -7.184
flat angles C4'-P-C4' energy: -7.011
flat angles P-C4'-P energy: -3.927
tors. eta vs tors. theta energy: -6.393
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -92.520079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.520079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.561651 (E_RNA)
where:
Base-Base interactions energy: -59.928
where: short stacking energy: -22.392
Base-Backbone interact. energy: -0.004
local terms energy: -32.629597
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.981
flat angles C4'-P-C4' energy: -7.327
flat angles P-C4'-P energy: -3.634
tors. eta vs tors. theta energy: -5.069
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: 4
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -93.074073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.074073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.247195 (E_RNA)
where:
Base-Base interactions energy: -59.426
where: short stacking energy: -21.650
Base-Backbone interact. energy: -0.628
local terms energy: -33.193408
where:
bonds (distance) C4'-P energy: -5.419
bonds (distance) P-C4' energy: -6.350
flat angles C4'-P-C4' energy: -8.988
flat angles P-C4'-P energy: -6.036
tors. eta vs tors. theta energy: -6.401
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: 10, replica: 5
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -87.412387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.412387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.441425 (E_RNA)
where:
Base-Base interactions energy: -58.203
where: short stacking energy: -21.643
Base-Backbone interact. energy: -0.170
local terms energy: -29.068572
where:
bonds (distance) C4'-P energy: -8.076
bonds (distance) P-C4' energy: -6.575
flat angles C4'-P-C4' energy: -7.840
flat angles P-C4'-P energy: -1.860
tors. eta vs tors. theta energy: -4.718
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: 3
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -107.193424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.193424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.245448 (E_RNA)
where:
Base-Base interactions energy: -69.024
where: short stacking energy: -29.125
Base-Backbone interact. energy: -0.888
local terms energy: -37.333216
where:
bonds (distance) C4'-P energy: -7.667
bonds (distance) P-C4' energy: -8.178
flat angles C4'-P-C4' energy: -8.195
flat angles P-C4'-P energy: -5.465
tors. eta vs tors. theta energy: -7.829
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: 2
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -107.029124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.029124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.029124 (E_RNA)
where:
Base-Base interactions energy: -71.006
where: short stacking energy: -30.632
Base-Backbone interact. energy: -1.399
local terms energy: -34.623454
where:
bonds (distance) C4'-P energy: -5.485
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -7.295
flat angles P-C4'-P energy: -5.051
tors. eta vs tors. theta energy: -9.227
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -100.840297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.840297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.840297 (E_RNA)
where:
Base-Base interactions energy: -65.355
where: short stacking energy: -26.186
Base-Backbone interact. energy: -0.005
local terms energy: -35.480394
where:
bonds (distance) C4'-P energy: -5.555
bonds (distance) P-C4' energy: -7.245
flat angles C4'-P-C4' energy: -8.141
flat angles P-C4'-P energy: -7.526
tors. eta vs tors. theta energy: -7.014
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -105.923172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.923172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.925396 (E_RNA)
where:
Base-Base interactions energy: -69.264
where: short stacking energy: -27.652
Base-Backbone interact. energy: -0.000
local terms energy: -36.660797
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -8.131
flat angles C4'-P-C4' energy: -8.003
flat angles P-C4'-P energy: -3.985
tors. eta vs tors. theta energy: -8.108
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -97.407738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.407738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.539421 (E_RNA)
where:
Base-Base interactions energy: -60.618
where: short stacking energy: -19.667
Base-Backbone interact. energy: -0.110
local terms energy: -36.811249
where:
bonds (distance) C4'-P energy: -7.563
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -7.943
flat angles P-C4'-P energy: -6.833
tors. eta vs tors. theta energy: -5.133
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: 6, replica: 8
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -96.395843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.395843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.403838 (E_RNA)
where:
Base-Base interactions energy: -68.377
where: short stacking energy: -27.510
Base-Backbone interact. energy: 0.366
local terms energy: -28.392548
where:
bonds (distance) C4'-P energy: -7.385
bonds (distance) P-C4' energy: -6.035
flat angles C4'-P-C4' energy: -8.108
flat angles P-C4'-P energy: 0.758
tors. eta vs tors. theta energy: -7.622
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: 9
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -105.637519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.637519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.663623 (E_RNA)
where:
Base-Base interactions energy: -71.583
where: short stacking energy: -30.121
Base-Backbone interact. energy: -0.397
local terms energy: -33.683872
where:
bonds (distance) C4'-P energy: -6.246
bonds (distance) P-C4' energy: -6.879
flat angles C4'-P-C4' energy: -8.259
flat angles P-C4'-P energy: -5.622
tors. eta vs tors. theta energy: -6.677
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: 4
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -100.299834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.299834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.333561 (E_RNA)
where:
Base-Base interactions energy: -68.608
where: short stacking energy: -29.193
Base-Backbone interact. energy: -0.072
local terms energy: -31.653814
where:
bonds (distance) C4'-P energy: -6.024
bonds (distance) P-C4' energy: -7.351
flat angles C4'-P-C4' energy: -8.087
flat angles P-C4'-P energy: -3.330
tors. eta vs tors. theta energy: -6.861
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: 9, replica: 10
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -93.796768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.796768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.836098 (E_RNA)
where:
Base-Base interactions energy: -62.154
where: short stacking energy: -24.936
Base-Backbone interact. energy: -0.385
local terms energy: -31.297572
where:
bonds (distance) C4'-P energy: -6.457
bonds (distance) P-C4' energy: -7.054
flat angles C4'-P-C4' energy: -5.374
flat angles P-C4'-P energy: -4.537
tors. eta vs tors. theta energy: -7.875
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -87.132749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.132749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.362892 (E_RNA)
where:
Base-Base interactions energy: -56.348
where: short stacking energy: -22.806
Base-Backbone interact. energy: -0.098
local terms energy: -30.917247
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -8.863
flat angles C4'-P-C4' energy: -6.921
flat angles P-C4'-P energy: -4.290
tors. eta vs tors. theta energy: -2.920
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -107.706938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.706938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.733108 (E_RNA)
where:
Base-Base interactions energy: -72.317
where: short stacking energy: -28.011
Base-Backbone interact. energy: -0.024
local terms energy: -35.391863
where:
bonds (distance) C4'-P energy: -5.588
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -8.548
flat angles P-C4'-P energy: -4.980
tors. eta vs tors. theta energy: -7.854
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: 3
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -107.139546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.139546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.144053 (E_RNA)
where:
Base-Base interactions energy: -68.631
where: short stacking energy: -28.509
Base-Backbone interact. energy: -1.718
local terms energy: -36.794999
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -6.302
flat angles P-C4'-P energy: -6.601
tors. eta vs tors. theta energy: -6.463
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: 6
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -105.140940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.140940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.140940 (E_RNA)
where:
Base-Base interactions energy: -67.384
where: short stacking energy: -28.592
Base-Backbone interact. energy: -0.009
local terms energy: -37.748664
where:
bonds (distance) C4'-P energy: -7.394
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.336
flat angles P-C4'-P energy: -4.079
tors. eta vs tors. theta energy: -8.620
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -102.695817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.695817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.695817 (E_RNA)
where:
Base-Base interactions energy: -68.937
where: short stacking energy: -27.441
Base-Backbone interact. energy: -0.293
local terms energy: -33.465729
where:
bonds (distance) C4'-P energy: -7.020
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -8.884
flat angles P-C4'-P energy: -3.982
tors. eta vs tors. theta energy: -4.918
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -101.251626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.251626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.284343 (E_RNA)
where:
Base-Base interactions energy: -65.919
where: short stacking energy: -24.581
Base-Backbone interact. energy: -0.616
local terms energy: -34.749084
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.880
flat angles C4'-P-C4' energy: -6.033
flat angles P-C4'-P energy: -6.055
tors. eta vs tors. theta energy: -6.015
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: 6, replica: 7
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -98.431764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.431764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.445610 (E_RNA)
where:
Base-Base interactions energy: -64.307
where: short stacking energy: -27.889
Base-Backbone interact. energy: 1.241
local terms energy: -35.379551
where:
bonds (distance) C4'-P energy: -5.787
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -9.379
flat angles P-C4'-P energy: -5.754
tors. eta vs tors. theta energy: -6.873
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -97.333315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.333315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.351688 (E_RNA)
where:
Base-Base interactions energy: -67.318
where: short stacking energy: -27.919
Base-Backbone interact. energy: -0.073
local terms energy: -29.961194
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -5.901
flat angles C4'-P-C4' energy: -6.112
flat angles P-C4'-P energy: -4.014
tors. eta vs tors. theta energy: -6.454
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -94.642507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.642507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.642507 (E_RNA)
where:
Base-Base interactions energy: -63.939
where: short stacking energy: -24.601
Base-Backbone interact. energy: -0.673
local terms energy: -30.030818
where:
bonds (distance) C4'-P energy: -7.340
bonds (distance) P-C4' energy: -6.309
flat angles C4'-P-C4' energy: -6.194
flat angles P-C4'-P energy: -5.014
tors. eta vs tors. theta energy: -5.173
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -91.777324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.777324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.804260 (E_RNA)
where:
Base-Base interactions energy: -61.435
where: short stacking energy: -23.726
Base-Backbone interact. energy: -0.321
local terms energy: -30.048529
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -7.809
flat angles C4'-P-C4' energy: -6.441
flat angles P-C4'-P energy: -0.250
tors. eta vs tors. theta energy: -8.363
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: 10
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -88.097930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.097930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.672530 (E_RNA)
where:
Base-Base interactions energy: -56.225
where: short stacking energy: -19.783
Base-Backbone interact. energy: -0.203
local terms energy: -32.244961
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -6.626
flat angles P-C4'-P energy: -5.718
tors. eta vs tors. theta energy: -3.551
Dist. restrs. and SS energy: 0.575 (S_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: 93
Temperature: 0.900000
Total energy: -108.588708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.588708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.588708 (E_RNA)
where:
Base-Base interactions energy: -70.518
where: short stacking energy: -25.736
Base-Backbone interact. energy: -0.616
local terms energy: -37.454920
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.600
flat angles P-C4'-P energy: -4.793
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: 2, replica: 3
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -106.431744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.431744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.431744 (E_RNA)
where:
Base-Base interactions energy: -73.810
where: short stacking energy: -29.725
Base-Backbone interact. energy: -0.006
local terms energy: -32.615728
where:
bonds (distance) C4'-P energy: -7.563
bonds (distance) P-C4' energy: -5.277
flat angles C4'-P-C4' energy: -6.760
flat angles P-C4'-P energy: -5.929
tors. eta vs tors. theta energy: -7.087
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -101.412937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.412937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.412937 (E_RNA)
where:
Base-Base interactions energy: -68.189
where: short stacking energy: -24.749
Base-Backbone interact. energy: -0.049
local terms energy: -33.175101
where:
bonds (distance) C4'-P energy: -8.059
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -7.310
flat angles P-C4'-P energy: -3.877
tors. eta vs tors. theta energy: -5.736
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: 4, replica: 8
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -102.460979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.460979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.460979 (E_RNA)
where:
Base-Base interactions energy: -69.870
where: short stacking energy: -32.044
Base-Backbone interact. energy: -0.017
local terms energy: -32.573526
where:
bonds (distance) C4'-P energy: -4.359
bonds (distance) P-C4' energy: -6.675
flat angles C4'-P-C4' energy: -7.846
flat angles P-C4'-P energy: -4.959
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: 5, replica: 1
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -100.546278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.546278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.561461 (E_RNA)
where:
Base-Base interactions energy: -68.067
where: short stacking energy: -29.014
Base-Backbone interact. energy: -1.779
local terms energy: -30.716140
where:
bonds (distance) C4'-P energy: -3.593
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -4.400
flat angles P-C4'-P energy: -5.967
tors. eta vs tors. theta energy: -8.353
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -100.885241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.885241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.902129 (E_RNA)
where:
Base-Base interactions energy: -67.263
where: short stacking energy: -29.248
Base-Backbone interact. energy: -0.628
local terms energy: -33.010698
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -8.121
flat angles C4'-P-C4' energy: -7.359
flat angles P-C4'-P energy: -2.561
tors. eta vs tors. theta energy: -6.590
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: 7, replica: 7
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -99.555663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.555663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.555663 (E_RNA)
where:
Base-Base interactions energy: -64.140
where: short stacking energy: -26.805
Base-Backbone interact. energy: 1.520
local terms energy: -36.935179
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -8.287
flat angles C4'-P-C4' energy: -8.072
flat angles P-C4'-P energy: -3.905
tors. eta vs tors. theta energy: -8.268
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -96.240524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.240524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.251810 (E_RNA)
where:
Base-Base interactions energy: -64.632
where: short stacking energy: -26.556
Base-Backbone interact. energy: -0.099
local terms energy: -31.520847
where:
bonds (distance) C4'-P energy: -5.440
bonds (distance) P-C4' energy: -6.699
flat angles C4'-P-C4' energy: -7.905
flat angles P-C4'-P energy: -3.506
tors. eta vs tors. theta energy: -7.971
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -95.315774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.315774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.315774 (E_RNA)
where:
Base-Base interactions energy: -61.814
where: short stacking energy: -26.549
Base-Backbone interact. energy: -0.274
local terms energy: -33.227459
where:
bonds (distance) C4'-P energy: -6.292
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -6.718
flat angles P-C4'-P energy: -4.472
tors. eta vs tors. theta energy: -7.337
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -87.664673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.664673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.020732 (E_RNA)
where:
Base-Base interactions energy: -57.191
where: short stacking energy: -19.138
Base-Backbone interact. energy: -1.477
local terms energy: -29.353407
where:
bonds (distance) C4'-P energy: -2.678
bonds (distance) P-C4' energy: -8.513
flat angles C4'-P-C4' energy: -6.490
flat angles P-C4'-P energy: -5.110
tors. eta vs tors. theta energy: -6.562
Dist. restrs. and SS energy: 0.356 (S_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: 94
Temperature: 0.900000
Total energy: -109.741116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.741116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.882500 (E_RNA)
where:
Base-Base interactions energy: -71.309
where: short stacking energy: -29.464
Base-Backbone interact. energy: -1.324
local terms energy: -37.249433
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -9.122
flat angles C4'-P-C4' energy: -7.224
flat angles P-C4'-P energy: -6.047
tors. eta vs tors. theta energy: -7.562
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: 2
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -106.594254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.594254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.594254 (E_RNA)
where:
Base-Base interactions energy: -68.444
where: short stacking energy: -27.631
Base-Backbone interact. energy: -0.358
local terms energy: -37.792451
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -9.115
flat angles P-C4'-P energy: -3.820
tors. eta vs tors. theta energy: -8.005
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -102.842850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.842850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.842850 (E_RNA)
where:
Base-Base interactions energy: -67.882
where: short stacking energy: -27.929
Base-Backbone interact. energy: -0.016
local terms energy: -34.945491
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -7.005
flat angles C4'-P-C4' energy: -8.043
flat angles P-C4'-P energy: -5.704
tors. eta vs tors. theta energy: -6.626
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -102.359047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.359047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.413360 (E_RNA)
where:
Base-Base interactions energy: -66.876
where: short stacking energy: -28.062
Base-Backbone interact. energy: -0.626
local terms energy: -34.910918
where:
bonds (distance) C4'-P energy: -6.553
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -5.840
flat angles P-C4'-P energy: -6.321
tors. eta vs tors. theta energy: -9.124
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -101.917681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.917681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.927332 (E_RNA)
where:
Base-Base interactions energy: -69.036
where: short stacking energy: -26.512
Base-Backbone interact. energy: -0.011
local terms energy: -32.879989
where:
bonds (distance) C4'-P energy: -4.110
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -7.990
flat angles P-C4'-P energy: -2.979
tors. eta vs tors. theta energy: -8.974
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: 1
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -102.126506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.126506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.146743 (E_RNA)
where:
Base-Base interactions energy: -64.214
where: short stacking energy: -26.758
Base-Backbone interact. energy: -0.054
local terms energy: -37.879317
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -9.302
flat angles C4'-P-C4' energy: -7.891
flat angles P-C4'-P energy: -4.034
tors. eta vs tors. theta energy: -9.499
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -100.566385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.566385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.566385 (E_RNA)
where:
Base-Base interactions energy: -69.647
where: short stacking energy: -31.108
Base-Backbone interact. energy: -0.321
local terms energy: -30.597939
where:
bonds (distance) C4'-P energy: -6.728
bonds (distance) P-C4' energy: -7.963
flat angles C4'-P-C4' energy: -5.663
flat angles P-C4'-P energy: -2.181
tors. eta vs tors. theta energy: -8.063
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -98.465978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.465978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.638589 (E_RNA)
where:
Base-Base interactions energy: -64.342
where: short stacking energy: -23.830
Base-Backbone interact. energy: -1.016
local terms energy: -33.280483
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -7.588
flat angles P-C4'-P energy: -3.879
tors. eta vs tors. theta energy: -5.948
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: 9, replica: 10
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -98.816367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.816367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.816367 (E_RNA)
where:
Base-Base interactions energy: -65.992
where: short stacking energy: -25.298
Base-Backbone interact. energy: -0.294
local terms energy: -32.530328
where:
bonds (distance) C4'-P energy: -6.139
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -5.784
flat angles P-C4'-P energy: -4.441
tors. eta vs tors. theta energy: -7.759
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -90.404959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.404959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.443067 (E_RNA)
where:
Base-Base interactions energy: -67.275
where: short stacking energy: -26.005
Base-Backbone interact. energy: -0.001
local terms energy: -23.167549
where:
bonds (distance) C4'-P energy: -5.671
bonds (distance) P-C4' energy: -4.335
flat angles C4'-P-C4' energy: -4.417
flat angles P-C4'-P energy: -2.801
tors. eta vs tors. theta energy: -5.944
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: 3
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -108.448220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.448220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.448220 (E_RNA)
where:
Base-Base interactions energy: -69.932
where: short stacking energy: -31.303
Base-Backbone interact. energy: -1.212
local terms energy: -37.303739
where:
bonds (distance) C4'-P energy: -7.687
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -7.230
flat angles P-C4'-P energy: -4.815
tors. eta vs tors. theta energy: -10.210
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -107.088583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.088583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.088583 (E_RNA)
where:
Base-Base interactions energy: -68.206
where: short stacking energy: -28.718
Base-Backbone interact. energy: -1.429
local terms energy: -37.453823
where:
bonds (distance) C4'-P energy: -8.946
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -7.214
flat angles P-C4'-P energy: -5.821
tors. eta vs tors. theta energy: -6.643
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: 2
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -110.540250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.540250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.600336 (E_RNA)
where:
Base-Base interactions energy: -70.632
where: short stacking energy: -28.774
Base-Backbone interact. energy: -1.458
local terms energy: -38.510372
where:
bonds (distance) C4'-P energy: -8.234
bonds (distance) P-C4' energy: -8.267
flat angles C4'-P-C4' energy: -6.667
flat angles P-C4'-P energy: -6.132
tors. eta vs tors. theta energy: -9.210
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: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -104.459936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.459936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.533789 (E_RNA)
where:
Base-Base interactions energy: -68.850
where: short stacking energy: -26.017
Base-Backbone interact. energy: -0.573
local terms energy: -35.110736
where:
bonds (distance) C4'-P energy: -6.425
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -7.887
flat angles P-C4'-P energy: -4.434
tors. eta vs tors. theta energy: -7.499
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: 6
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -96.516944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.516944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.516944 (E_RNA)
where:
Base-Base interactions energy: -67.894
where: short stacking energy: -22.673
Base-Backbone interact. energy: -0.230
local terms energy: -28.392735
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -3.770
flat angles C4'-P-C4' energy: -5.089
flat angles P-C4'-P energy: -4.028
tors. eta vs tors. theta energy: -7.235
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -101.417349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.417349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.433078 (E_RNA)
where:
Base-Base interactions energy: -65.646
where: short stacking energy: -22.481
Base-Backbone interact. energy: -0.003
local terms energy: -35.783593
where:
bonds (distance) C4'-P energy: -8.937
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -6.764
flat angles P-C4'-P energy: -3.083
tors. eta vs tors. theta energy: -7.651
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: 7, replica: 9
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -95.555790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.555790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.729269 (E_RNA)
where:
Base-Base interactions energy: -65.804
where: short stacking energy: -20.197
Base-Backbone interact. energy: -0.057
local terms energy: -29.868574
where:
bonds (distance) C4'-P energy: -7.286
bonds (distance) P-C4' energy: -3.909
flat angles C4'-P-C4' energy: -7.639
flat angles P-C4'-P energy: -5.541
tors. eta vs tors. theta energy: -5.494
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: 10
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -98.810744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.810744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.933792 (E_RNA)
where:
Base-Base interactions energy: -64.325
where: short stacking energy: -29.200
Base-Backbone interact. energy: -0.039
local terms energy: -34.570139
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -8.104
flat angles C4'-P-C4' energy: -8.263
flat angles P-C4'-P energy: -2.465
tors. eta vs tors. theta energy: -8.027
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: 9, replica: 7
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -96.667826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.667826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.708078 (E_RNA)
where:
Base-Base interactions energy: -63.253
where: short stacking energy: -21.734
Base-Backbone interact. energy: -0.103
local terms energy: -33.351669
where:
bonds (distance) C4'-P energy: -4.802
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -6.287
flat angles P-C4'-P energy: -6.930
tors. eta vs tors. theta energy: -6.040
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -97.918023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.918023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.920643 (E_RNA)
where:
Base-Base interactions energy: -64.135
where: short stacking energy: -27.418
Base-Backbone interact. energy: -1.715
local terms energy: -32.069943
where:
bonds (distance) C4'-P energy: -3.933
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -7.622
flat angles P-C4'-P energy: -4.031
tors. eta vs tors. theta energy: -7.822
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -106.530342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.530342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.706346 (E_RNA)
where:
Base-Base interactions energy: -68.872
where: short stacking energy: -31.082
Base-Backbone interact. energy: -1.015
local terms energy: -36.819953
where:
bonds (distance) C4'-P energy: -7.795
bonds (distance) P-C4' energy: -6.889
flat angles C4'-P-C4' energy: -7.557
flat angles P-C4'-P energy: -5.993
tors. eta vs tors. theta energy: -8.585
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -104.438304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.438304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.500964 (E_RNA)
where:
Base-Base interactions energy: -68.831
where: short stacking energy: -28.596
Base-Backbone interact. energy: -0.325
local terms energy: -35.344476
where:
bonds (distance) C4'-P energy: -5.494
bonds (distance) P-C4' energy: -9.056
flat angles C4'-P-C4' energy: -9.217
flat angles P-C4'-P energy: -3.094
tors. eta vs tors. theta energy: -8.484
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -104.405089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.405089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.450837 (E_RNA)
where:
Base-Base interactions energy: -65.783
where: short stacking energy: -27.651
Base-Backbone interact. energy: -0.015
local terms energy: -38.652635
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -8.485
flat angles P-C4'-P energy: -6.177
tors. eta vs tors. theta energy: -7.952
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: 96
Temperature: 1.050000
Total energy: -101.167635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.167635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.167635 (E_RNA)
where:
Base-Base interactions energy: -67.928
where: short stacking energy: -27.381
Base-Backbone interact. energy: -0.181
local terms energy: -33.058440
where:
bonds (distance) C4'-P energy: -7.940
bonds (distance) P-C4' energy: -4.412
flat angles C4'-P-C4' energy: -8.199
flat angles P-C4'-P energy: -5.510
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: 5, replica: 1
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -99.912685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.912685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.932642 (E_RNA)
where:
Base-Base interactions energy: -65.158
where: short stacking energy: -24.112
Base-Backbone interact. energy: -0.076
local terms energy: -34.698487
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -8.103
flat angles C4'-P-C4' energy: -7.334
flat angles P-C4'-P energy: -4.310
tors. eta vs tors. theta energy: -7.293
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -99.783185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.783185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.787563 (E_RNA)
where:
Base-Base interactions energy: -67.250
where: short stacking energy: -26.318
Base-Backbone interact. energy: -0.542
local terms energy: -31.995682
where:
bonds (distance) C4'-P energy: -5.617
bonds (distance) P-C4' energy: -6.904
flat angles C4'-P-C4' energy: -6.857
flat angles P-C4'-P energy: -4.934
tors. eta vs tors. theta energy: -7.684
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: 10
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -97.805725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.805725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.820735 (E_RNA)
where:
Base-Base interactions energy: -66.480
where: short stacking energy: -30.119
Base-Backbone interact. energy: -0.722
local terms energy: -30.618675
where:
bonds (distance) C4'-P energy: -6.852
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -3.691
flat angles P-C4'-P energy: -3.759
tors. eta vs tors. theta energy: -8.981
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -99.073646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.073646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.073646 (E_RNA)
where:
Base-Base interactions energy: -62.749
where: short stacking energy: -23.817
Base-Backbone interact. energy: -0.720
local terms energy: -35.604607
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -7.530
flat angles C4'-P-C4' energy: -7.821
flat angles P-C4'-P energy: -5.846
tors. eta vs tors. theta energy: -5.913
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -91.282084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.282084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.282084 (E_RNA)
where:
Base-Base interactions energy: -61.381
where: short stacking energy: -22.900
Base-Backbone interact. energy: -0.141
local terms energy: -29.760296
where:
bonds (distance) C4'-P energy: -5.758
bonds (distance) P-C4' energy: -7.290
flat angles C4'-P-C4' energy: -7.133
flat angles P-C4'-P energy: -5.796
tors. eta vs tors. theta energy: -3.783
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -90.598154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.598154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.667316 (E_RNA)
where:
Base-Base interactions energy: -59.960
where: short stacking energy: -20.773
Base-Backbone interact. energy: -0.291
local terms energy: -30.416642
where:
bonds (distance) C4'-P energy: -6.102
bonds (distance) P-C4' energy: -6.936
flat angles C4'-P-C4' energy: -6.867
flat angles P-C4'-P energy: -5.721
tors. eta vs tors. theta energy: -4.791
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: 8
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -111.787322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.787322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.787322 (E_RNA)
where:
Base-Base interactions energy: -72.573
where: short stacking energy: -32.144
Base-Backbone interact. energy: -1.365
local terms energy: -37.850132
where:
bonds (distance) C4'-P energy: -8.743
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -6.873
flat angles P-C4'-P energy: -5.744
tors. eta vs tors. theta energy: -7.359
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -108.283211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.283211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.283211 (E_RNA)
where:
Base-Base interactions energy: -73.699
where: short stacking energy: -30.093
Base-Backbone interact. energy: -1.361
local terms energy: -33.223748
where:
bonds (distance) C4'-P energy: -4.554
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -6.292
flat angles P-C4'-P energy: -4.656
tors. eta vs tors. theta energy: -8.147
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -102.211766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.211766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.229037 (E_RNA)
where:
Base-Base interactions energy: -64.697
where: short stacking energy: -24.851
Base-Backbone interact. energy: -0.095
local terms energy: -37.436384
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -9.119
flat angles C4'-P-C4' energy: -7.713
flat angles P-C4'-P energy: -6.838
tors. eta vs tors. theta energy: -5.032
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -105.710409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.710409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.740863 (E_RNA)
where:
Base-Base interactions energy: -70.537
where: short stacking energy: -26.072
Base-Backbone interact. energy: 0.186
local terms energy: -35.390232
where:
bonds (distance) C4'-P energy: -7.622
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -6.521
flat angles P-C4'-P energy: -5.865
tors. eta vs tors. theta energy: -6.553
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: 2
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -98.285861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.285861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.322185 (E_RNA)
where:
Base-Base interactions energy: -65.462
where: short stacking energy: -25.184
Base-Backbone interact. energy: -0.107
local terms energy: -32.753238
where:
bonds (distance) C4'-P energy: -5.046
bonds (distance) P-C4' energy: -6.162
flat angles C4'-P-C4' energy: -9.326
flat angles P-C4'-P energy: -6.360
tors. eta vs tors. theta energy: -5.859
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: 10
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -100.768087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.768087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.877351 (E_RNA)
where:
Base-Base interactions energy: -65.103
where: short stacking energy: -25.136
Base-Backbone interact. energy: -0.381
local terms energy: -35.393606
where:
bonds (distance) C4'-P energy: -6.905
bonds (distance) P-C4' energy: -7.818
flat angles C4'-P-C4' energy: -8.626
flat angles P-C4'-P energy: -5.705
tors. eta vs tors. theta energy: -6.339
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -100.661855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.661855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.698641 (E_RNA)
where:
Base-Base interactions energy: -64.875
where: short stacking energy: -28.612
Base-Backbone interact. energy: -1.116
local terms energy: -34.707943
where:
bonds (distance) C4'-P energy: -6.860
bonds (distance) P-C4' energy: -6.973
flat angles C4'-P-C4' energy: -7.108
flat angles P-C4'-P energy: -6.477
tors. eta vs tors. theta energy: -7.289
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: 9
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -102.427814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.427814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.557502 (E_RNA)
where:
Base-Base interactions energy: -68.039
where: short stacking energy: -27.140
Base-Backbone interact. energy: -0.021
local terms energy: -34.497942
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -7.424
flat angles P-C4'-P energy: -3.512
tors. eta vs tors. theta energy: -7.710
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: 5
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -94.183771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.183771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.229238 (E_RNA)
where:
Base-Base interactions energy: -64.724
where: short stacking energy: -25.105
Base-Backbone interact. energy: -0.005
local terms energy: -29.499989
where:
bonds (distance) C4'-P energy: -8.056
bonds (distance) P-C4' energy: -8.440
flat angles C4'-P-C4' energy: -1.499
flat angles P-C4'-P energy: -5.271
tors. eta vs tors. theta energy: -6.233
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: 10, replica: 7
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -93.630525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.630525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.630525 (E_RNA)
where:
Base-Base interactions energy: -64.878
where: short stacking energy: -24.853
Base-Backbone interact. energy: -0.001
local terms energy: -28.752031
where:
bonds (distance) C4'-P energy: -6.354
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -6.008
flat angles P-C4'-P energy: -2.998
tors. eta vs tors. theta energy: -4.991
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -109.992411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.992411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.004539 (E_RNA)
where:
Base-Base interactions energy: -73.470
where: short stacking energy: -31.661
Base-Backbone interact. energy: -1.339
local terms energy: -35.195067
where:
bonds (distance) C4'-P energy: -7.832
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -4.860
flat angles P-C4'-P energy: -5.987
tors. eta vs tors. theta energy: -7.625
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -103.959596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.959596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.976771 (E_RNA)
where:
Base-Base interactions energy: -68.173
where: short stacking energy: -25.986
Base-Backbone interact. energy: 0.745
local terms energy: -36.549037
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -7.894
flat angles P-C4'-P energy: -5.389
tors. eta vs tors. theta energy: -6.524
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -104.825364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.825364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.841553 (E_RNA)
where:
Base-Base interactions energy: -67.423
where: short stacking energy: -28.697
Base-Backbone interact. energy: -0.055
local terms energy: -37.363149
where:
bonds (distance) C4'-P energy: -8.280
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -7.003
flat angles P-C4'-P energy: -5.745
tors. eta vs tors. theta energy: -8.163
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -96.879194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.879194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.895152 (E_RNA)
where:
Base-Base interactions energy: -65.484
where: short stacking energy: -22.170
Base-Backbone interact. energy: -0.100
local terms energy: -31.311356
where:
bonds (distance) C4'-P energy: -6.974
bonds (distance) P-C4' energy: -6.220
flat angles C4'-P-C4' energy: -8.797
flat angles P-C4'-P energy: -2.724
tors. eta vs tors. theta energy: -6.595
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: 2
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -102.685655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.685655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.685655 (E_RNA)
where:
Base-Base interactions energy: -70.214
where: short stacking energy: -28.254
Base-Backbone interact. energy: -0.241
local terms energy: -32.230992
where:
bonds (distance) C4'-P energy: -4.562
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -8.407
flat angles P-C4'-P energy: -2.851
tors. eta vs tors. theta energy: -7.581
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -97.839157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.839157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.852158 (E_RNA)
where:
Base-Base interactions energy: -63.152
where: short stacking energy: -22.988
Base-Backbone interact. energy: -1.113
local terms energy: -33.587701
where:
bonds (distance) C4'-P energy: -5.870
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -8.447
flat angles P-C4'-P energy: -4.894
tors. eta vs tors. theta energy: -5.290
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: 98
Temperature: 1.200000
Total energy: -94.267172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.267172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.304481 (E_RNA)
where:
Base-Base interactions energy: -64.909
where: short stacking energy: -25.435
Base-Backbone interact. energy: -0.528
local terms energy: -28.867857
where:
bonds (distance) C4'-P energy: -6.979
bonds (distance) P-C4' energy: -7.879
flat angles C4'-P-C4' energy: -5.628
flat angles P-C4'-P energy: -4.041
tors. eta vs tors. theta energy: -4.340
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: 6
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -94.500696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.500696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.585488 (E_RNA)
where:
Base-Base interactions energy: -59.633
where: short stacking energy: -21.869
Base-Backbone interact. energy: -0.310
local terms energy: -34.642410
where:
bonds (distance) C4'-P energy: -7.498
bonds (distance) P-C4' energy: -9.814
flat angles C4'-P-C4' energy: -3.179
flat angles P-C4'-P energy: -6.273
tors. eta vs tors. theta energy: -7.879
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: 9, replica: 7
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -94.111271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.111271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.216251 (E_RNA)
where:
Base-Base interactions energy: -62.226
where: short stacking energy: -23.298
Base-Backbone interact. energy: -0.174
local terms energy: -31.815983
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -8.629
flat angles C4'-P-C4' energy: -4.381
flat angles P-C4'-P energy: -5.426
tors. eta vs tors. theta energy: -4.885
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: 10, replica: 5
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -92.168210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.168210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.168746 (E_RNA)
where:
Base-Base interactions energy: -60.446
where: short stacking energy: -23.704
Base-Backbone interact. energy: -0.001
local terms energy: -31.721893
where:
bonds (distance) C4'-P energy: -7.497
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -8.201
flat angles P-C4'-P energy: -2.057
tors. eta vs tors. theta energy: -5.306
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -107.899210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.899210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.899210 (E_RNA)
where:
Base-Base interactions energy: -72.108
where: short stacking energy: -30.316
Base-Backbone interact. energy: -0.780
local terms energy: -35.010906
where:
bonds (distance) C4'-P energy: -7.989
bonds (distance) P-C4' energy: -7.075
flat angles C4'-P-C4' energy: -7.860
flat angles P-C4'-P energy: -5.246
tors. eta vs tors. theta energy: -6.840
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -107.393732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.393732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.416997 (E_RNA)
where:
Base-Base interactions energy: -73.644
where: short stacking energy: -28.484
Base-Backbone interact. energy: -0.685
local terms energy: -33.087006
where:
bonds (distance) C4'-P energy: -4.189
bonds (distance) P-C4' energy: -8.774
flat angles C4'-P-C4' energy: -6.846
flat angles P-C4'-P energy: -5.702
tors. eta vs tors. theta energy: -7.576
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -109.491032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.491032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.530328 (E_RNA)
where:
Base-Base interactions energy: -71.221
where: short stacking energy: -29.037
Base-Backbone interact. energy: -1.398
local terms energy: -36.910764
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -7.827
flat angles C4'-P-C4' energy: -7.860
flat angles P-C4'-P energy: -5.894
tors. eta vs tors. theta energy: -7.290
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: 2
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -102.693555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.693555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.708368 (E_RNA)
where:
Base-Base interactions energy: -69.338
where: short stacking energy: -30.132
Base-Backbone interact. energy: -0.009
local terms energy: -33.360934
where:
bonds (distance) C4'-P energy: -6.905
bonds (distance) P-C4' energy: -4.597
flat angles C4'-P-C4' energy: -8.801
flat angles P-C4'-P energy: -3.807
tors. eta vs tors. theta energy: -9.251
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: 4
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -103.605008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.605008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.686763 (E_RNA)
where:
Base-Base interactions energy: -64.536
where: short stacking energy: -26.534
Base-Backbone interact. energy: -1.172
local terms energy: -37.978780
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -7.910
flat angles C4'-P-C4' energy: -7.465
flat angles P-C4'-P energy: -6.762
tors. eta vs tors. theta energy: -7.020
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: 6, replica: 9
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -95.536421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.536421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.595689 (E_RNA)
where:
Base-Base interactions energy: -63.369
where: short stacking energy: -23.276
Base-Backbone interact. energy: -0.540
local terms energy: -31.686965
where:
bonds (distance) C4'-P energy: -7.005
bonds (distance) P-C4' energy: -6.407
flat angles C4'-P-C4' energy: -6.838
flat angles P-C4'-P energy: -4.517
tors. eta vs tors. theta energy: -6.921
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -94.125270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.125270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.168447 (E_RNA)
where:
Base-Base interactions energy: -62.582
where: short stacking energy: -25.142
Base-Backbone interact. energy: -0.404
local terms energy: -31.181704
where:
bonds (distance) C4'-P energy: -5.895
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -3.125
flat angles P-C4'-P energy: -6.326
tors. eta vs tors. theta energy: -7.857
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: 7
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -94.472209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.472209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.474345 (E_RNA)
where:
Base-Base interactions energy: -59.218
where: short stacking energy: -22.334
Base-Backbone interact. energy: -0.098
local terms energy: -35.158843
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -5.771
flat angles C4'-P-C4' energy: -8.852
flat angles P-C4'-P energy: -5.035
tors. eta vs tors. theta energy: -7.354
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: 9, replica: 6
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -96.414736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.414736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.444543 (E_RNA)
where:
Base-Base interactions energy: -66.876
where: short stacking energy: -26.561
Base-Backbone interact. energy: -0.063
local terms energy: -29.505376
where:
bonds (distance) C4'-P energy: -4.310
bonds (distance) P-C4' energy: -6.730
flat angles C4'-P-C4' energy: -9.309
flat angles P-C4'-P energy: -1.721
tors. eta vs tors. theta energy: -7.435
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: 5
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -93.167285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.167285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.819838 (E_RNA)
where:
Base-Base interactions energy: -64.530
where: short stacking energy: -29.142
Base-Backbone interact. energy: -1.333
local terms energy: -27.957061
where:
bonds (distance) C4'-P energy: -6.893
bonds (distance) P-C4' energy: -3.942
flat angles C4'-P-C4' energy: -7.144
flat angles P-C4'-P energy: -4.309
tors. eta vs tors. theta energy: -5.669
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -110.862812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.862812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.898727 (E_RNA)
where:
Base-Base interactions energy: -75.084
where: short stacking energy: -33.076
Base-Backbone interact. energy: -0.317
local terms energy: -35.498089
where:
bonds (distance) C4'-P energy: -7.468
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -7.182
flat angles P-C4'-P energy: -3.942
tors. eta vs tors. theta energy: -8.692
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: 3
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -106.685996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.685996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.690986 (E_RNA)
where:
Base-Base interactions energy: -74.559
where: short stacking energy: -30.505
Base-Backbone interact. energy: -0.003
local terms energy: -32.129083
where:
bonds (distance) C4'-P energy: -4.952
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -5.409
flat angles P-C4'-P energy: -4.377
tors. eta vs tors. theta energy: -8.537
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: 1
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -109.164280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.164280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.164280 (E_RNA)
where:
Base-Base interactions energy: -69.189
where: short stacking energy: -29.046
Base-Backbone interact. energy: -0.001
local terms energy: -39.973303
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.567
flat angles P-C4'-P energy: -4.763
tors. eta vs tors. theta energy: -8.402
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -101.785787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.785787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.804320 (E_RNA)
where:
Base-Base interactions energy: -68.441
where: short stacking energy: -26.964
Base-Backbone interact. energy: -0.313
local terms energy: -33.049801
where:
bonds (distance) C4'-P energy: -6.565
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -6.992
flat angles P-C4'-P energy: -5.316
tors. eta vs tors. theta energy: -6.847
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: 4
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -97.862304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.862304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.862304 (E_RNA)
where:
Base-Base interactions energy: -66.989
where: short stacking energy: -26.869
Base-Backbone interact. energy: -1.333
local terms energy: -29.540394
where:
bonds (distance) C4'-P energy: -6.477
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -7.591
flat angles P-C4'-P energy: -3.006
tors. eta vs tors. theta energy: -4.871
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: 6, replica: 9
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -103.010425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.010425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.123469 (E_RNA)
where:
Base-Base interactions energy: -69.153
where: short stacking energy: -29.901
Base-Backbone interact. energy: -1.412
local terms energy: -32.558370
where:
bonds (distance) C4'-P energy: -5.439
bonds (distance) P-C4' energy: -7.295
flat angles C4'-P-C4' energy: -6.980
flat angles P-C4'-P energy: -3.524
tors. eta vs tors. theta energy: -9.321
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: 7, replica: 10
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -98.380291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.380291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.382176 (E_RNA)
where:
Base-Base interactions energy: -68.546
where: short stacking energy: -25.377
Base-Backbone interact. energy: -0.000
local terms energy: -29.835854
where:
bonds (distance) C4'-P energy: -6.719
bonds (distance) P-C4' energy: -5.092
flat angles C4'-P-C4' energy: -5.096
flat angles P-C4'-P energy: -4.231
tors. eta vs tors. theta energy: -8.698
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -96.795503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.795503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.795503 (E_RNA)
where:
Base-Base interactions energy: -67.416
where: short stacking energy: -27.852
Base-Backbone interact. energy: -1.143
local terms energy: -28.236953
where:
bonds (distance) C4'-P energy: -6.694
bonds (distance) P-C4' energy: -6.028
flat angles C4'-P-C4' energy: -6.429
flat angles P-C4'-P energy: -1.604
tors. eta vs tors. theta energy: -7.482
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -89.203980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.203980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.222224 (E_RNA)
where:
Base-Base interactions energy: -55.342
where: short stacking energy: -24.039
Base-Backbone interact. energy: -0.001
local terms energy: -33.878293
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -8.566
flat angles C4'-P-C4' energy: -8.237
flat angles P-C4'-P energy: -2.968
tors. eta vs tors. theta energy: -5.952
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: 6
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -92.014235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.014235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.052777 (E_RNA)
where:
Base-Base interactions energy: -61.586
where: short stacking energy: -22.790
Base-Backbone interact. energy: -1.314
local terms energy: -29.153034
where:
bonds (distance) C4'-P energy: -6.681
bonds (distance) P-C4' energy: -5.337
flat angles C4'-P-C4' energy: -5.863
flat angles P-C4'-P energy: -3.586
tors. eta vs tors. theta energy: -7.687
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: 1, replica: 8
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -105.029809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.029809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.044776 (E_RNA)
where:
Base-Base interactions energy: -68.474
where: short stacking energy: -27.078
Base-Backbone interact. energy: -0.576
local terms energy: -35.995559
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -7.563
flat angles C4'-P-C4' energy: -8.086
flat angles P-C4'-P energy: -5.585
tors. eta vs tors. theta energy: -6.412
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -106.081385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.081385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.081385 (E_RNA)
where:
Base-Base interactions energy: -69.285
where: short stacking energy: -26.722
Base-Backbone interact. energy: -0.897
local terms energy: -35.899594
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.175
flat angles C4'-P-C4' energy: -8.121
flat angles P-C4'-P energy: -3.412
tors. eta vs tors. theta energy: -7.457
Dist. restrs. and SS energy: 0.000 (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: 101
Temperature: 1.000000
Total energy: -99.725817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.725817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.725817 (E_RNA)
where:
Base-Base interactions energy: -64.867
where: short stacking energy: -23.743
Base-Backbone interact. energy: -0.886
local terms energy: -33.972613
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -8.288
flat angles P-C4'-P energy: -4.223
tors. eta vs tors. theta energy: -5.370
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -107.475858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.475858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.502770 (E_RNA)
where:
Base-Base interactions energy: -70.758
where: short stacking energy: -28.678
Base-Backbone interact. energy: -0.470
local terms energy: -36.274569
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -8.221
flat angles C4'-P-C4' energy: -7.700
flat angles P-C4'-P energy: -5.199
tors. eta vs tors. theta energy: -6.635
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -103.100084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.100084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.157090 (E_RNA)
where:
Base-Base interactions energy: -67.410
where: short stacking energy: -28.692
Base-Backbone interact. energy: -1.054
local terms energy: -34.692185
where:
bonds (distance) C4'-P energy: -7.836
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -7.105
flat angles P-C4'-P energy: -5.914
tors. eta vs tors. theta energy: -5.194
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -99.812427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.812427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.070863 (E_RNA)
where:
Base-Base interactions energy: -64.106
where: short stacking energy: -26.060
Base-Backbone interact. energy: -0.000
local terms energy: -35.965016
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -8.343
flat angles P-C4'-P energy: -4.125
tors. eta vs tors. theta energy: -7.890
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: 7, replica: 10
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -99.329220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.329220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.428629 (E_RNA)
where:
Base-Base interactions energy: -63.038
where: short stacking energy: -24.792
Base-Backbone interact. energy: -0.001
local terms energy: -36.389098
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -3.688
flat angles P-C4'-P energy: -6.384
tors. eta vs tors. theta energy: -9.312
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: 8, replica: 5
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -90.932135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.932135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.932135 (E_RNA)
where:
Base-Base interactions energy: -60.557
where: short stacking energy: -22.242
Base-Backbone interact. energy: -0.031
local terms energy: -30.344700
where:
bonds (distance) C4'-P energy: -5.924
bonds (distance) P-C4' energy: -6.613
flat angles C4'-P-C4' energy: -8.478
flat angles P-C4'-P energy: -5.683
tors. eta vs tors. theta energy: -3.646
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: 9, replica: 7
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -93.492112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.492112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.556486 (E_RNA)
where:
Base-Base interactions energy: -66.031
where: short stacking energy: -25.745
Base-Backbone interact. energy: 0.956
local terms energy: -28.481400
where:
bonds (distance) C4'-P energy: -2.894
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.309
flat angles P-C4'-P energy: -4.875
tors. eta vs tors. theta energy: -5.506
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: 6
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -95.154349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.154349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.158360 (E_RNA)
where:
Base-Base interactions energy: -66.160
where: short stacking energy: -29.428
Base-Backbone interact. energy: -0.085
local terms energy: -28.914256
where:
bonds (distance) C4'-P energy: -4.375
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -6.664
flat angles P-C4'-P energy: -2.124
tors. eta vs tors. theta energy: -7.354
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)
replica 1 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1258167
moves confirmed later: 1404160
all moves confirmed: 2662327
percent of confirmed moves: 1.663954
current total energy: -89.124307
recalc. total energy: -89.124307
replica 8 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 1297448
moves confirmed later: 1454404
all moves confirmed: 2751852
percent of confirmed moves: 1.719907
current total energy: -93.658549
recalc. total energy: -93.658549
replica 4 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 1304377
moves confirmed later: 1463092
all moves confirmed: 2767469
percent of confirmed moves: 1.729668
current total energy: -69.740544
recalc. total energy: -69.740544
replica 3 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 1283520
moves confirmed later: 1434985
all moves confirmed: 2718505
percent of confirmed moves: 1.699066
current total energy: -69.289209
recalc. total energy: -69.289209
replica 9 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 1288402
moves confirmed later: 1436377
all moves confirmed: 2724779
percent of confirmed moves: 1.702987
current total energy: -80.648271
recalc. total energy: -80.648271
replica 2 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 1270243
moves confirmed later: 1419025
all moves confirmed: 2689268
percent of confirmed moves: 1.680792
current total energy: -65.411850
recalc. total energy: -65.411850
replica 5 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 1408193
moves confirmed later: 1590902
all moves confirmed: 2999095
percent of confirmed moves: 1.874434
current total energy: -74.544296
recalc. total energy: -74.544296
replica 10 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 1401612
moves confirmed later: 1583963
all moves confirmed: 2985575
percent of confirmed moves: 1.865984
current total energy: -95.795142
recalc. total energy: -95.795142
replica 6 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 1378761
moves confirmed later: 1552429
all moves confirmed: 2931190
percent of confirmed moves: 1.831994
current total energy: -52.585625
recalc. total energy: -52.585625
replica 7 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 1311779
moves confirmed later: 1463971
all moves confirmed: 2775750
percent of confirmed moves: 1.734844
current total energy: -70.458653
recalc. total energy: -70.458653
out arg RESULTS//1/Tetraloop_10_steps-f1b2f3c6_01
Time of doing 1600000 iterations: 125.282 seconds