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-839eed4d/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-839eed4d/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-839eed4d/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-839eed4d/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-839eed4d/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-839eed4d/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-839eed4d/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-839eed4d/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-839eed4d/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-839eed4d/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-839eed4d/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-839eed4d/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-839eed4d/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-839eed4d/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-839eed4d/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-839eed4d/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-839eed4d/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-839eed4d/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-839eed4d/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-839eed4d/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.530574 (E_RNA)
where:
Base-Base interactions energy: -64.664
where: short stacking energy: -33.546
Base-Backbone interact. energy: -0.002
local terms energy: -33.864602
where:
bonds (distance) C4'-P energy: -6.114
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -7.612
flat angles P-C4'-P energy: -5.841
tors. eta vs tors. theta energy: -7.204
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.391724 (E_RNA)
where:
Base-Base interactions energy: -71.701
where: short stacking energy: -29.662
Base-Backbone interact. energy: -1.501
local terms energy: -32.189380
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -4.920
flat angles C4'-P-C4' energy: -6.381
flat angles P-C4'-P energy: -4.829
tors. eta vs tors. theta energy: -7.486
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.805834 (E_RNA)
where:
Base-Base interactions energy: -72.319
where: short stacking energy: -29.603
Base-Backbone interact. energy: -0.922
local terms energy: -32.564664
where:
bonds (distance) C4'-P energy: -5.295
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -8.305
flat angles P-C4'-P energy: -4.304
tors. eta vs tors. theta energy: -6.566
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.352709 (E_RNA)
where:
Base-Base interactions energy: -71.425
where: short stacking energy: -27.057
Base-Backbone interact. energy: -0.717
local terms energy: -35.210543
where:
bonds (distance) C4'-P energy: -4.178
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -6.601
flat angles P-C4'-P energy: -6.702
tors. eta vs tors. theta energy: -7.912
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.818915 (E_RNA)
where:
Base-Base interactions energy: -46.862
where: short stacking energy: -17.121
Base-Backbone interact. energy: -0.458
local terms energy: -30.498573
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -7.137
flat angles C4'-P-C4' energy: -7.875
flat angles P-C4'-P energy: -6.681
tors. eta vs tors. theta energy: -1.682
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.650072 (E_RNA)
where:
Base-Base interactions energy: -66.195
where: short stacking energy: -25.582
Base-Backbone interact. energy: -1.070
local terms energy: -32.384662
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -4.762
flat angles C4'-P-C4' energy: -6.474
flat angles P-C4'-P energy: -6.487
tors. eta vs tors. theta energy: -7.082
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.639401 (E_RNA)
where:
Base-Base interactions energy: -60.678
where: short stacking energy: -23.903
Base-Backbone interact. energy: -0.779
local terms energy: -32.182732
where:
bonds (distance) C4'-P energy: -6.379
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -5.080
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -5.723
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.501307 (E_RNA)
where:
Base-Base interactions energy: -64.352
where: short stacking energy: -27.405
Base-Backbone interact. energy: -0.003
local terms energy: -31.146617
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.560
flat angles P-C4'-P energy: -0.421
tors. eta vs tors. theta energy: -7.999
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.349478 (E_RNA)
where:
Base-Base interactions energy: -53.111
where: short stacking energy: -24.407
Base-Backbone interact. energy: -0.000
local terms energy: -32.238521
where:
bonds (distance) C4'-P energy: -6.814
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.930
flat angles P-C4'-P energy: -4.003
tors. eta vs tors. theta energy: -4.852
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.518795 (E_RNA)
where:
Base-Base interactions energy: -62.422
where: short stacking energy: -25.035
Base-Backbone interact. energy: 1.745
local terms energy: -23.841821
where:
bonds (distance) C4'-P energy: -6.537
bonds (distance) P-C4' energy: -3.588
flat angles C4'-P-C4' energy: -7.137
flat angles P-C4'-P energy: -2.703
tors. eta vs tors. theta energy: -3.877
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.571140 (E_RNA)
where:
Base-Base interactions energy: -72.172
where: short stacking energy: -29.230
Base-Backbone interact. energy: -1.786
local terms energy: -35.613405
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -8.600
flat angles C4'-P-C4' energy: -4.175
flat angles P-C4'-P energy: -6.454
tors. eta vs tors. theta energy: -8.602
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.489027 (E_RNA)
where:
Base-Base interactions energy: -67.125
where: short stacking energy: -28.050
Base-Backbone interact. energy: -0.960
local terms energy: -39.403357
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -6.415
flat angles P-C4'-P energy: -7.383
tors. eta vs tors. theta energy: -7.131
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.504383 (E_RNA)
where:
Base-Base interactions energy: -73.150
where: short stacking energy: -30.306
Base-Backbone interact. energy: -1.422
local terms energy: -37.932458
where:
bonds (distance) C4'-P energy: -7.684
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.481
flat angles P-C4'-P energy: -6.205
tors. eta vs tors. theta energy: -7.926
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -93.531921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.539456 (E_RNA)
where:
Base-Base interactions energy: -59.206
where: short stacking energy: -22.328
Base-Backbone interact. energy: -0.005
local terms energy: -34.327659
where:
bonds (distance) C4'-P energy: -7.638
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -7.012
flat angles P-C4'-P energy: -4.946
tors. eta vs tors. theta energy: -6.542
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -109.080997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.080997 (E_RNA)
where:
Base-Base interactions energy: -72.578
where: short stacking energy: -30.167
Base-Backbone interact. energy: -0.846
local terms energy: -35.656915
where:
bonds (distance) C4'-P energy: -6.690
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.223
flat angles P-C4'-P energy: -5.882
tors. eta vs tors. theta energy: -6.802
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.775335 (E_RNA)
where:
Base-Base interactions energy: -69.547
where: short stacking energy: -27.691
Base-Backbone interact. energy: -0.781
local terms energy: -30.447856
where:
bonds (distance) C4'-P energy: -6.036
bonds (distance) P-C4' energy: -6.758
flat angles C4'-P-C4' energy: -6.228
flat angles P-C4'-P energy: -5.283
tors. eta vs tors. theta energy: -6.143
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.889051 (E_RNA)
where:
Base-Base interactions energy: -68.605
where: short stacking energy: -28.863
Base-Backbone interact. energy: -0.873
local terms energy: -32.411915
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -7.079
flat angles C4'-P-C4' energy: -4.759
flat angles P-C4'-P energy: -6.315
tors. eta vs tors. theta energy: -8.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 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: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -99.479710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.525677 (E_RNA)
where:
Base-Base interactions energy: -67.311
where: short stacking energy: -32.124
Base-Backbone interact. energy: -0.002
local terms energy: -32.212397
where:
bonds (distance) C4'-P energy: -6.503
bonds (distance) P-C4' energy: -5.977
flat angles C4'-P-C4' energy: -7.365
flat angles P-C4'-P energy: -5.337
tors. eta vs tors. theta energy: -7.031
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.756948 (E_RNA)
where:
Base-Base interactions energy: -67.536
where: short stacking energy: -25.343
Base-Backbone interact. energy: -1.933
local terms energy: -37.288074
where:
bonds (distance) C4'-P energy: -7.609
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -7.817
flat angles P-C4'-P energy: -6.787
tors. eta vs tors. theta energy: -7.028
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.120866 (E_RNA)
where:
Base-Base interactions energy: -61.053
where: short stacking energy: -25.759
Base-Backbone interact. energy: -0.855
local terms energy: -34.213022
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -6.315
flat angles C4'-P-C4' energy: -8.407
flat angles P-C4'-P energy: -5.299
tors. eta vs tors. theta energy: -6.223
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -103.341444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.351240 (E_RNA)
where:
Base-Base interactions energy: -73.532
where: short stacking energy: -31.881
Base-Backbone interact. energy: -0.013
local terms energy: -29.805887
where:
bonds (distance) C4'-P energy: -4.971
bonds (distance) P-C4' energy: -6.127
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -2.672
tors. eta vs tors. theta energy: -8.256
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 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: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -91.891110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.891110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.918215 (E_RNA)
where:
Base-Base interactions energy: -59.330
where: short stacking energy: -21.337
Base-Backbone interact. energy: -0.442
local terms energy: -32.145632
where:
bonds (distance) C4'-P energy: -4.785
bonds (distance) P-C4' energy: -7.495
flat angles C4'-P-C4' energy: -6.986
flat angles P-C4'-P energy: -6.749
tors. eta vs tors. theta energy: -6.131
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -85.875544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.875544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.153226 (E_RNA)
where:
Base-Base interactions energy: -59.371
where: short stacking energy: -22.911
Base-Backbone interact. energy: -1.287
local terms energy: -25.495612
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -6.867
flat angles C4'-P-C4' energy: -7.027
flat angles P-C4'-P energy: 1.136
tors. eta vs tors. theta energy: -5.327
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.996690 (E_RNA)
where:
Base-Base interactions energy: -69.558
where: short stacking energy: -23.167
Base-Backbone interact. energy: -0.705
local terms energy: -36.733947
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.808
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -5.285
tors. eta vs tors. theta energy: -8.070
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -98.139362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.139362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.139362 (E_RNA)
where:
Base-Base interactions energy: -64.783
where: short stacking energy: -28.603
Base-Backbone interact. energy: -0.004
local terms energy: -33.351926
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -7.262
flat angles C4'-P-C4' energy: -8.151
flat angles P-C4'-P energy: -4.751
tors. eta vs tors. theta energy: -5.947
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.341961 (E_RNA)
where:
Base-Base interactions energy: -68.622
where: short stacking energy: -32.500
Base-Backbone interact. energy: -0.033
local terms energy: -35.687246
where:
bonds (distance) C4'-P energy: -7.451
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -7.446
flat angles P-C4'-P energy: -5.504
tors. eta vs tors. theta energy: -7.094
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.350564 (E_RNA)
where:
Base-Base interactions energy: -72.838
where: short stacking energy: -30.305
Base-Backbone interact. energy: -0.011
local terms energy: -29.501352
where:
bonds (distance) C4'-P energy: -3.411
bonds (distance) P-C4' energy: -5.896
flat angles C4'-P-C4' energy: -8.485
flat angles P-C4'-P energy: -4.101
tors. eta vs tors. theta energy: -7.608
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.712803 (E_RNA)
where:
Base-Base interactions energy: -66.162
where: short stacking energy: -31.812
Base-Backbone interact. energy: -0.038
local terms energy: -34.512516
where:
bonds (distance) C4'-P energy: -6.387
bonds (distance) P-C4' energy: -8.436
flat angles C4'-P-C4' energy: -8.652
flat angles P-C4'-P energy: -4.615
tors. eta vs tors. theta energy: -6.423
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -100.399569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.399569 (E_RNA)
where:
Base-Base interactions energy: -63.090
where: short stacking energy: -22.644
Base-Backbone interact. energy: -0.915
local terms energy: -36.394526
where:
bonds (distance) C4'-P energy: -8.466
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -8.444
flat angles P-C4'-P energy: -3.820
tors. eta vs tors. theta energy: -7.627
Dist. restrs. and SS energy: -0.000 (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: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -100.058121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.058121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.058121 (E_RNA)
where:
Base-Base interactions energy: -67.580
where: short stacking energy: -25.811
Base-Backbone interact. energy: -1.073
local terms energy: -31.405607
where:
bonds (distance) C4'-P energy: -6.747
bonds (distance) P-C4' energy: -6.935
flat angles C4'-P-C4' energy: -7.354
flat angles P-C4'-P energy: -4.091
tors. eta vs tors. theta energy: -6.278
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 9
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -97.207496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.207496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.231510 (E_RNA)
where:
Base-Base interactions energy: -67.558
where: short stacking energy: -28.652
Base-Backbone interact. energy: -0.979
local terms energy: -28.694492
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -2.781
flat angles C4'-P-C4' energy: -4.795
flat angles P-C4'-P energy: -3.339
tors. eta vs tors. theta energy: -9.562
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -99.790149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.790149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.797787 (E_RNA)
where:
Base-Base interactions energy: -64.408
where: short stacking energy: -27.980
Base-Backbone interact. energy: -0.001
local terms energy: -35.388940
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -7.824
flat angles C4'-P-C4' energy: -5.827
flat angles P-C4'-P energy: -5.522
tors. eta vs tors. theta energy: -7.535
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: 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: 4
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -96.852754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.863764 (E_RNA)
where:
Base-Base interactions energy: -62.246
where: short stacking energy: -25.297
Base-Backbone interact. energy: -0.317
local terms energy: -34.300542
where:
bonds (distance) C4'-P energy: -5.943
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.569
flat angles P-C4'-P energy: -6.518
tors. eta vs tors. theta energy: -4.925
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: 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: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -102.163480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.163480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.217369 (E_RNA)
where:
Base-Base interactions energy: -68.809
where: short stacking energy: -29.162
Base-Backbone interact. energy: -0.190
local terms energy: -33.218710
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -6.001
flat angles C4'-P-C4' energy: -4.236
flat angles P-C4'-P energy: -6.116
tors. eta vs tors. theta energy: -8.984
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: 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: 6
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -93.442853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.442853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.514786 (E_RNA)
where:
Base-Base interactions energy: -65.324
where: short stacking energy: -24.789
Base-Backbone interact. energy: -0.693
local terms energy: -27.497254
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -4.875
flat angles C4'-P-C4' energy: -5.875
flat angles P-C4'-P energy: -3.095
tors. eta vs tors. theta energy: -5.427
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -52.839419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -52.839419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -57.584932 (E_RNA)
where:
Base-Base interactions energy: -32.775
where: short stacking energy: -10.463
Base-Backbone interact. energy: -0.131
local terms energy: -24.678260
where:
bonds (distance) C4'-P energy: -6.549
bonds (distance) P-C4' energy: -5.637
flat angles C4'-P-C4' energy: -6.350
flat angles P-C4'-P energy: -4.728
tors. eta vs tors. theta energy: -1.415
Dist. restrs. and SS energy: 4.746 (S_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: 7
Temperature: 0.900000
Total energy: -103.564340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.564340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.604359 (E_RNA)
where:
Base-Base interactions energy: -68.113
where: short stacking energy: -33.877
Base-Backbone interact. energy: -0.001
local terms energy: -35.490046
where:
bonds (distance) C4'-P energy: -7.490
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -6.472
flat angles P-C4'-P energy: -5.923
tors. eta vs tors. theta energy: -6.306
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 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: 4
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -101.558083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.558083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.558083 (E_RNA)
where:
Base-Base interactions energy: -71.507
where: short stacking energy: -28.565
Base-Backbone interact. energy: 0.782
local terms energy: -30.833228
where:
bonds (distance) C4'-P energy: -7.816
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -4.704
flat angles P-C4'-P energy: -2.451
tors. eta vs tors. theta energy: -6.518
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -102.559373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.602295 (E_RNA)
where:
Base-Base interactions energy: -67.036
where: short stacking energy: -26.935
Base-Backbone interact. energy: -0.093
local terms energy: -35.472979
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -6.957
flat angles P-C4'-P energy: -4.328
tors. eta vs tors. theta energy: -7.131
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -99.938737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.938737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.957899 (E_RNA)
where:
Base-Base interactions energy: -66.678
where: short stacking energy: -27.002
Base-Backbone interact. energy: -1.362
local terms energy: -31.918478
where:
bonds (distance) C4'-P energy: -5.875
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -7.694
flat angles P-C4'-P energy: -5.793
tors. eta vs tors. theta energy: -5.485
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -97.713551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.713551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.866404 (E_RNA)
where:
Base-Base interactions energy: -63.354
where: short stacking energy: -23.815
Base-Backbone interact. energy: -1.506
local terms energy: -33.006504
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -8.355
flat angles C4'-P-C4' energy: -6.221
flat angles P-C4'-P energy: -6.213
tors. eta vs tors. theta energy: -5.250
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: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -97.015916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.015916 (E_RNA)
where:
Base-Base interactions energy: -62.177
where: short stacking energy: -22.888
Base-Backbone interact. energy: -0.731
local terms energy: -34.108328
where:
bonds (distance) C4'-P energy: -5.943
bonds (distance) P-C4' energy: -7.812
flat angles C4'-P-C4' energy: -6.885
flat angles P-C4'-P energy: -6.156
tors. eta vs tors. theta energy: -7.312
Dist. restrs. and SS energy: 0.000 (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: 7
Temperature: 1.300000
Total energy: -94.629925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.629925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.685213 (E_RNA)
where:
Base-Base interactions energy: -62.167
where: short stacking energy: -22.739
Base-Backbone interact. energy: -0.048
local terms energy: -32.469648
where:
bonds (distance) C4'-P energy: -5.510
bonds (distance) P-C4' energy: -6.407
flat angles C4'-P-C4' energy: -7.529
flat angles P-C4'-P energy: -4.318
tors. eta vs tors. theta energy: -8.706
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -85.818639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.818639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.963445 (E_RNA)
where:
Base-Base interactions energy: -57.887
where: short stacking energy: -20.357
Base-Backbone interact. energy: -0.009
local terms energy: -28.066941
where:
bonds (distance) C4'-P energy: -6.221
bonds (distance) P-C4' energy: -6.131
flat angles C4'-P-C4' energy: -6.790
flat angles P-C4'-P energy: -2.961
tors. eta vs tors. theta energy: -5.964
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 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: 5
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -94.539121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.539121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.601360 (E_RNA)
where:
Base-Base interactions energy: -61.477
where: short stacking energy: -27.171
Base-Backbone interact. energy: -0.003
local terms energy: -33.120756
where:
bonds (distance) C4'-P energy: -6.947
bonds (distance) P-C4' energy: -6.846
flat angles C4'-P-C4' energy: -9.050
flat angles P-C4'-P energy: -6.522
tors. eta vs tors. theta energy: -3.756
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -107.614855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.614855 (E_RNA)
where:
Base-Base interactions energy: -68.381
where: short stacking energy: -29.991
Base-Backbone interact. energy: -1.441
local terms energy: -37.793075
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -6.558
flat angles C4'-P-C4' energy: -7.787
flat angles P-C4'-P energy: -6.818
tors. eta vs tors. theta energy: -8.280
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -103.421631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.421631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.486587 (E_RNA)
where:
Base-Base interactions energy: -66.386
where: short stacking energy: -27.870
Base-Backbone interact. energy: -0.686
local terms energy: -36.414522
where:
bonds (distance) C4'-P energy: -8.358
bonds (distance) P-C4' energy: -7.913
flat angles C4'-P-C4' energy: -6.834
flat angles P-C4'-P energy: -5.481
tors. eta vs tors. theta energy: -7.828
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -103.148954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.148954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.356251 (E_RNA)
where:
Base-Base interactions energy: -67.877
where: short stacking energy: -30.365
Base-Backbone interact. energy: -0.685
local terms energy: -34.794520
where:
bonds (distance) C4'-P energy: -8.084
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -3.394
flat angles P-C4'-P energy: -6.305
tors. eta vs tors. theta energy: -7.688
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: 2
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -100.188421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.188421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.188421 (E_RNA)
where:
Base-Base interactions energy: -71.835
where: short stacking energy: -29.602
Base-Backbone interact. energy: 1.742
local terms energy: -30.095462
where:
bonds (distance) C4'-P energy: -6.743
bonds (distance) P-C4' energy: -4.285
flat angles C4'-P-C4' energy: -8.140
flat angles P-C4'-P energy: -4.705
tors. eta vs tors. theta energy: -6.223
Dist. restrs. and SS energy: -0.000 (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: 8
Temperature: 1.200000
Total energy: -98.562025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.562025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.607494 (E_RNA)
where:
Base-Base interactions energy: -66.108
where: short stacking energy: -26.439
Base-Backbone interact. energy: -0.148
local terms energy: -32.351127
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -5.239
flat angles C4'-P-C4' energy: -8.018
flat angles P-C4'-P energy: -4.899
tors. eta vs tors. theta energy: -5.870
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -89.171502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.171502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.254172 (E_RNA)
where:
Base-Base interactions energy: -60.756
where: short stacking energy: -28.616
Base-Backbone interact. energy: -0.022
local terms energy: -28.476521
where:
bonds (distance) C4'-P energy: -7.443
bonds (distance) P-C4' energy: -5.650
flat angles C4'-P-C4' energy: -5.529
flat angles P-C4'-P energy: -3.308
tors. eta vs tors. theta energy: -6.547
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -83.383584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.383584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.827513 (E_RNA)
where:
Base-Base interactions energy: -60.195
where: short stacking energy: -25.847
Base-Backbone interact. energy: -0.204
local terms energy: -25.428969
where:
bonds (distance) C4'-P energy: -2.290
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -9.050
flat angles P-C4'-P energy: -1.720
tors. eta vs tors. theta energy: -4.331
Dist. restrs. and SS energy: 2.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -92.880456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.880456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.013358 (E_RNA)
where:
Base-Base interactions energy: -56.919
where: short stacking energy: -24.343
Base-Backbone interact. energy: -0.399
local terms energy: -35.695117
where:
bonds (distance) C4'-P energy: -5.340
bonds (distance) P-C4' energy: -9.821
flat angles C4'-P-C4' energy: -9.031
flat angles P-C4'-P energy: -3.480
tors. eta vs tors. theta energy: -8.022
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: 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: -106.762082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.762082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.762082 (E_RNA)
where:
Base-Base interactions energy: -69.435
where: short stacking energy: -27.595
Base-Backbone interact. energy: -0.004
local terms energy: -37.322540
where:
bonds (distance) C4'-P energy: -6.962
bonds (distance) P-C4' energy: -7.983
flat angles C4'-P-C4' energy: -8.116
flat angles P-C4'-P energy: -6.356
tors. eta vs tors. theta energy: -7.905
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -98.735169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.735169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.768414 (E_RNA)
where:
Base-Base interactions energy: -61.337
where: short stacking energy: -25.901
Base-Backbone interact. energy: -0.017
local terms energy: -37.413750
where:
bonds (distance) C4'-P energy: -8.164
bonds (distance) P-C4' energy: -7.794
flat angles C4'-P-C4' energy: -8.653
flat angles P-C4'-P energy: -7.331
tors. eta vs tors. theta energy: -5.472
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: 1
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -101.525675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.525675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.525675 (E_RNA)
where:
Base-Base interactions energy: -68.507
where: short stacking energy: -27.617
Base-Backbone interact. energy: 0.524
local terms energy: -33.542800
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -5.842
flat angles P-C4'-P energy: -5.028
tors. eta vs tors. theta energy: -6.425
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -98.038915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.038915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.085989 (E_RNA)
where:
Base-Base interactions energy: -64.269
where: short stacking energy: -24.949
Base-Backbone interact. energy: -0.659
local terms energy: -33.157728
where:
bonds (distance) C4'-P energy: -6.806
bonds (distance) P-C4' energy: -7.047
flat angles C4'-P-C4' energy: -7.436
flat angles P-C4'-P energy: -6.404
tors. eta vs tors. theta energy: -5.464
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -100.105775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.105775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.331458 (E_RNA)
where:
Base-Base interactions energy: -63.335
where: short stacking energy: -26.008
Base-Backbone interact. energy: -1.233
local terms energy: -35.763277
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -6.450
flat angles C4'-P-C4' energy: -8.076
flat angles P-C4'-P energy: -6.890
tors. eta vs tors. theta energy: -6.548
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -98.989066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.989066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.019367 (E_RNA)
where:
Base-Base interactions energy: -68.357
where: short stacking energy: -27.149
Base-Backbone interact. energy: -0.490
local terms energy: -30.172577
where:
bonds (distance) C4'-P energy: -5.912
bonds (distance) P-C4' energy: -6.093
flat angles C4'-P-C4' energy: -8.372
flat angles P-C4'-P energy: -3.225
tors. eta vs tors. theta energy: -6.570
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -91.906132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.906132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.906132 (E_RNA)
where:
Base-Base interactions energy: -67.866
where: short stacking energy: -28.989
Base-Backbone interact. energy: -0.995
local terms energy: -23.044194
where:
bonds (distance) C4'-P energy: -1.004
bonds (distance) P-C4' energy: -5.931
flat angles C4'-P-C4' energy: -4.952
flat angles P-C4'-P energy: -4.623
tors. eta vs tors. theta energy: -6.534
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -89.800146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.800146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.813679 (E_RNA)
where:
Base-Base interactions energy: -60.530
where: short stacking energy: -22.687
Base-Backbone interact. energy: -0.350
local terms energy: -28.933532
where:
bonds (distance) C4'-P energy: -4.206
bonds (distance) P-C4' energy: -8.290
flat angles C4'-P-C4' energy: -7.720
flat angles P-C4'-P energy: -2.288
tors. eta vs tors. theta energy: -6.429
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -90.618806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.618806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.642597 (E_RNA)
where:
Base-Base interactions energy: -61.858
where: short stacking energy: -26.006
Base-Backbone interact. energy: -0.001
local terms energy: -28.783682
where:
bonds (distance) C4'-P energy: -4.364
bonds (distance) P-C4' energy: -7.315
flat angles C4'-P-C4' energy: -6.994
flat angles P-C4'-P energy: -5.118
tors. eta vs tors. theta energy: -4.994
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -107.919897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.919897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.998393 (E_RNA)
where:
Base-Base interactions energy: -71.694
where: short stacking energy: -31.535
Base-Backbone interact. energy: -0.000
local terms energy: -36.303701
where:
bonds (distance) C4'-P energy: -7.438
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -7.119
flat angles P-C4'-P energy: -4.537
tors. eta vs tors. theta energy: -7.889
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: 10
Temperature: 0.950000
Total energy: -109.168371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.168371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.168371 (E_RNA)
where:
Base-Base interactions energy: -70.605
where: short stacking energy: -29.936
Base-Backbone interact. energy: -0.330
local terms energy: -38.234215
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -6.734
flat angles C4'-P-C4' energy: -8.586
flat angles P-C4'-P energy: -5.448
tors. eta vs tors. theta energy: -8.947
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -99.044590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.044590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.044590 (E_RNA)
where:
Base-Base interactions energy: -63.834
where: short stacking energy: -26.232
Base-Backbone interact. energy: -0.070
local terms energy: -35.141286
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -8.849
flat angles P-C4'-P energy: -5.979
tors. eta vs tors. theta energy: -4.900
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -96.002584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.002584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.002584 (E_RNA)
where:
Base-Base interactions energy: -62.815
where: short stacking energy: -27.736
Base-Backbone interact. energy: 1.237
local terms energy: -34.424858
where:
bonds (distance) C4'-P energy: -6.271
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -6.785
flat angles P-C4'-P energy: -4.775
tors. eta vs tors. theta energy: -7.739
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -98.674394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.674394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.733276 (E_RNA)
where:
Base-Base interactions energy: -65.215
where: short stacking energy: -33.149
Base-Backbone interact. energy: -0.005
local terms energy: -33.513155
where:
bonds (distance) C4'-P energy: -7.207
bonds (distance) P-C4' energy: -5.724
flat angles C4'-P-C4' energy: -7.460
flat angles P-C4'-P energy: -6.399
tors. eta vs tors. theta energy: -6.722
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: 6, replica: 3
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -100.831845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.831845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.831845 (E_RNA)
where:
Base-Base interactions energy: -68.492
where: short stacking energy: -25.168
Base-Backbone interact. energy: -0.351
local terms energy: -31.988667
where:
bonds (distance) C4'-P energy: -7.444
bonds (distance) P-C4' energy: -6.259
flat angles C4'-P-C4' energy: -7.785
flat angles P-C4'-P energy: -5.525
tors. eta vs tors. theta energy: -4.976
Dist. restrs. and SS energy: 0.000 (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: 10
Temperature: 1.200000
Total energy: -96.944765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.944765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.944765 (E_RNA)
where:
Base-Base interactions energy: -65.356
where: short stacking energy: -27.744
Base-Backbone interact. energy: -0.511
local terms energy: -31.077766
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -5.903
flat angles C4'-P-C4' energy: -5.762
flat angles P-C4'-P energy: -3.554
tors. eta vs tors. theta energy: -8.680
Dist. restrs. and SS energy: -0.000 (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: 10
Temperature: 1.250000
Total energy: -94.546537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.546537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.546537 (E_RNA)
where:
Base-Base interactions energy: -65.023
where: short stacking energy: -22.731
Base-Backbone interact. energy: -1.293
local terms energy: -28.231006
where:
bonds (distance) C4'-P energy: -8.084
bonds (distance) P-C4' energy: -6.790
flat angles C4'-P-C4' energy: -2.516
flat angles P-C4'-P energy: -5.312
tors. eta vs tors. theta energy: -5.529
Dist. restrs. and SS energy: -0.000 (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: 10
Temperature: 1.300000
Total energy: -87.611868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.611868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.700205 (E_RNA)
where:
Base-Base interactions energy: -55.547
where: short stacking energy: -21.433
Base-Backbone interact. energy: -0.445
local terms energy: -31.708674
where:
bonds (distance) C4'-P energy: -7.451
bonds (distance) P-C4' energy: -7.069
flat angles C4'-P-C4' energy: -4.651
flat angles P-C4'-P energy: -4.666
tors. eta vs tors. theta energy: -7.872
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -87.140831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.140831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.163611 (E_RNA)
where:
Base-Base interactions energy: -60.314
where: short stacking energy: -20.701
Base-Backbone interact. energy: -0.017
local terms energy: -26.832495
where:
bonds (distance) C4'-P energy: -5.865
bonds (distance) P-C4' energy: -5.734
flat angles C4'-P-C4' energy: -5.393
flat angles P-C4'-P energy: -4.945
tors. eta vs tors. theta energy: -4.895
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: 7
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -107.492110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.492110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.492110 (E_RNA)
where:
Base-Base interactions energy: -69.720
where: short stacking energy: -30.216
Base-Backbone interact. energy: -0.982
local terms energy: -36.790471
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -7.047
flat angles C4'-P-C4' energy: -7.857
flat angles P-C4'-P energy: -6.280
tors. eta vs tors. theta energy: -7.380
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -104.365870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.365870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.415642 (E_RNA)
where:
Base-Base interactions energy: -66.993
where: short stacking energy: -26.564
Base-Backbone interact. energy: -1.275
local terms energy: -36.147961
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.577
flat angles P-C4'-P energy: -6.856
tors. eta vs tors. theta energy: -4.741
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: 11
Temperature: 1.000000
Total energy: -108.876609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.876609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.876609 (E_RNA)
where:
Base-Base interactions energy: -70.937
where: short stacking energy: -28.315
Base-Backbone interact. energy: -0.883
local terms energy: -37.056516
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -6.712
flat angles P-C4'-P energy: -4.502
tors. eta vs tors. theta energy: -9.081
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: 4, replica: 6
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -104.284555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.284555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.473838 (E_RNA)
where:
Base-Base interactions energy: -65.452
where: short stacking energy: -27.679
Base-Backbone interact. energy: -1.525
local terms energy: -37.497416
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -6.744
flat angles C4'-P-C4' energy: -7.580
flat angles P-C4'-P energy: -6.397
tors. eta vs tors. theta energy: -8.521
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: 5, replica: 5
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -100.829840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.829840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.896567 (E_RNA)
where:
Base-Base interactions energy: -70.036
where: short stacking energy: -29.611
Base-Backbone interact. energy: -0.025
local terms energy: -30.836199
where:
bonds (distance) C4'-P energy: -5.515
bonds (distance) P-C4' energy: -8.271
flat angles C4'-P-C4' energy: -7.001
flat angles P-C4'-P energy: -3.749
tors. eta vs tors. theta energy: -6.300
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -93.722721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.722721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.003456 (E_RNA)
where:
Base-Base interactions energy: -59.458
where: short stacking energy: -21.593
Base-Backbone interact. energy: -0.064
local terms energy: -34.480944
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -8.955
flat angles P-C4'-P energy: -2.682
tors. eta vs tors. theta energy: -6.485
Dist. restrs. and SS energy: 0.281 (S_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: 11
Temperature: 1.200000
Total energy: -97.863812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.863812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.875477 (E_RNA)
where:
Base-Base interactions energy: -65.682
where: short stacking energy: -24.036
Base-Backbone interact. energy: -0.044
local terms energy: -32.150369
where:
bonds (distance) C4'-P energy: -6.230
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -7.376
flat angles P-C4'-P energy: -4.211
tors. eta vs tors. theta energy: -6.028
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -98.760104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.760104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.030908 (E_RNA)
where:
Base-Base interactions energy: -67.851
where: short stacking energy: -27.245
Base-Backbone interact. energy: -0.048
local terms energy: -31.131552
where:
bonds (distance) C4'-P energy: -6.984
bonds (distance) P-C4' energy: -4.802
flat angles C4'-P-C4' energy: -7.213
flat angles P-C4'-P energy: -3.970
tors. eta vs tors. theta energy: -8.163
Dist. restrs. and SS energy: 0.271 (S_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: 11
Temperature: 1.300000
Total energy: -88.733199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.733199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.741166 (E_RNA)
where:
Base-Base interactions energy: -50.372
where: short stacking energy: -22.861
Base-Backbone interact. energy: -0.507
local terms energy: -37.862001
where:
bonds (distance) C4'-P energy: -7.729
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -7.846
flat angles P-C4'-P energy: -6.518
tors. eta vs tors. theta energy: -6.877
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -94.419165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.419165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.512086 (E_RNA)
where:
Base-Base interactions energy: -63.570
where: short stacking energy: -26.162
Base-Backbone interact. energy: -1.014
local terms energy: -29.928217
where:
bonds (distance) C4'-P energy: -4.285
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -4.815
flat angles P-C4'-P energy: -7.331
tors. eta vs tors. theta energy: -6.168
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -105.489842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.489842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.537849 (E_RNA)
where:
Base-Base interactions energy: -67.925
where: short stacking energy: -27.041
Base-Backbone interact. energy: -1.178
local terms energy: -36.434709
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -7.020
flat angles P-C4'-P energy: -6.182
tors. eta vs tors. theta energy: -5.790
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: 7
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -104.302005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.302005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.393250 (E_RNA)
where:
Base-Base interactions energy: -71.236
where: short stacking energy: -29.092
Base-Backbone interact. energy: -0.105
local terms energy: -33.052425
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -7.401
flat angles P-C4'-P energy: -3.859
tors. eta vs tors. theta energy: -6.672
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: 3, replica: 4
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -105.877840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.877840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.896611 (E_RNA)
where:
Base-Base interactions energy: -70.689
where: short stacking energy: -28.952
Base-Backbone interact. energy: -1.150
local terms energy: -34.058099
where:
bonds (distance) C4'-P energy: -4.963
bonds (distance) P-C4' energy: -7.956
flat angles C4'-P-C4' energy: -8.610
flat angles P-C4'-P energy: -5.996
tors. eta vs tors. theta energy: -6.533
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -104.544875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.544875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.556038 (E_RNA)
where:
Base-Base interactions energy: -67.133
where: short stacking energy: -25.838
Base-Backbone interact. energy: -0.512
local terms energy: -36.910958
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -8.569
flat angles C4'-P-C4' energy: -7.468
flat angles P-C4'-P energy: -4.842
tors. eta vs tors. theta energy: -7.218
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: 9
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -98.433286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.433286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.455989 (E_RNA)
where:
Base-Base interactions energy: -66.112
where: short stacking energy: -25.731
Base-Backbone interact. energy: -0.011
local terms energy: -32.332720
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -8.643
flat angles C4'-P-C4' energy: -5.576
flat angles P-C4'-P energy: -4.254
tors. eta vs tors. theta energy: -6.140
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: 5
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -99.301591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.301591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.342106 (E_RNA)
where:
Base-Base interactions energy: -70.495
where: short stacking energy: -30.572
Base-Backbone interact. energy: -0.001
local terms energy: -28.846392
where:
bonds (distance) C4'-P energy: -3.981
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -6.900
flat angles P-C4'-P energy: -3.597
tors. eta vs tors. theta energy: -6.161
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -96.647624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.647624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.671812 (E_RNA)
where:
Base-Base interactions energy: -63.750
where: short stacking energy: -22.587
Base-Backbone interact. energy: -0.421
local terms energy: -32.500743
where:
bonds (distance) C4'-P energy: -7.315
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -7.278
flat angles P-C4'-P energy: -5.940
tors. eta vs tors. theta energy: -4.012
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -92.559801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.559801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.571643 (E_RNA)
where:
Base-Base interactions energy: -65.214
where: short stacking energy: -27.431
Base-Backbone interact. energy: -1.235
local terms energy: -26.122932
where:
bonds (distance) C4'-P energy: -2.359
bonds (distance) P-C4' energy: -2.986
flat angles C4'-P-C4' energy: -6.160
flat angles P-C4'-P energy: -6.258
tors. eta vs tors. theta energy: -8.359
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: 8
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -96.408549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.408549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.663783 (E_RNA)
where:
Base-Base interactions energy: -65.301
where: short stacking energy: -26.257
Base-Backbone interact. energy: -0.048
local terms energy: -31.314147
where:
bonds (distance) C4'-P energy: -7.498
bonds (distance) P-C4' energy: -6.678
flat angles C4'-P-C4' energy: -7.544
flat angles P-C4'-P energy: -2.727
tors. eta vs tors. theta energy: -6.868
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -79.946276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.946276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.100344 (E_RNA)
where:
Base-Base interactions energy: -47.775
where: short stacking energy: -22.715
Base-Backbone interact. energy: 0.328
local terms energy: -32.653657
where:
bonds (distance) C4'-P energy: -7.932
bonds (distance) P-C4' energy: -5.991
flat angles C4'-P-C4' energy: -5.929
flat angles P-C4'-P energy: -7.179
tors. eta vs tors. theta energy: -5.623
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: 1, replica: 1
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -107.637477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.637477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.655054 (E_RNA)
where:
Base-Base interactions energy: -68.888
where: short stacking energy: -27.243
Base-Backbone interact. energy: -0.373
local terms energy: -38.394873
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.773
flat angles P-C4'-P energy: -7.110
tors. eta vs tors. theta energy: -7.681
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -103.598026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.598026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.626165 (E_RNA)
where:
Base-Base interactions energy: -69.336
where: short stacking energy: -27.419
Base-Backbone interact. energy: -0.018
local terms energy: -34.272247
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -6.413
flat angles C4'-P-C4' energy: -7.250
flat angles P-C4'-P energy: -5.880
tors. eta vs tors. theta energy: -6.210
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -106.025727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.025727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.025727 (E_RNA)
where:
Base-Base interactions energy: -69.578
where: short stacking energy: -24.765
Base-Backbone interact. energy: -0.021
local terms energy: -36.427289
where:
bonds (distance) C4'-P energy: -5.548
bonds (distance) P-C4' energy: -8.355
flat angles C4'-P-C4' energy: -8.141
flat angles P-C4'-P energy: -5.289
tors. eta vs tors. theta energy: -9.094
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -99.169827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.169827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.222503 (E_RNA)
where:
Base-Base interactions energy: -67.305
where: short stacking energy: -28.426
Base-Backbone interact. energy: -1.001
local terms energy: -30.916347
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.858
flat angles C4'-P-C4' energy: -5.538
flat angles P-C4'-P energy: -3.923
tors. eta vs tors. theta energy: -5.798
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -102.537124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.537124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.538964 (E_RNA)
where:
Base-Base interactions energy: -67.365
where: short stacking energy: -24.349
Base-Backbone interact. energy: -0.701
local terms energy: -34.473056
where:
bonds (distance) C4'-P energy: -8.420
bonds (distance) P-C4' energy: -8.565
flat angles C4'-P-C4' energy: -6.775
flat angles P-C4'-P energy: -3.647
tors. eta vs tors. theta energy: -7.066
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -96.446342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.446342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.453112 (E_RNA)
where:
Base-Base interactions energy: -65.494
where: short stacking energy: -25.740
Base-Backbone interact. energy: -0.811
local terms energy: -30.147972
where:
bonds (distance) C4'-P energy: -4.000
bonds (distance) P-C4' energy: -7.248
flat angles C4'-P-C4' energy: -7.021
flat angles P-C4'-P energy: -6.424
tors. eta vs tors. theta energy: -5.456
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -98.428229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.428229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.505566 (E_RNA)
where:
Base-Base interactions energy: -64.225
where: short stacking energy: -27.254
Base-Backbone interact. energy: -0.279
local terms energy: -34.000993
where:
bonds (distance) C4'-P energy: -7.026
bonds (distance) P-C4' energy: -7.569
flat angles C4'-P-C4' energy: -5.636
flat angles P-C4'-P energy: -5.232
tors. eta vs tors. theta energy: -8.538
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -93.655316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.655316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.664599 (E_RNA)
where:
Base-Base interactions energy: -60.533
where: short stacking energy: -24.289
Base-Backbone interact. energy: -0.089
local terms energy: -33.042720
where:
bonds (distance) C4'-P energy: -5.502
bonds (distance) P-C4' energy: -6.971
flat angles C4'-P-C4' energy: -7.254
flat angles P-C4'-P energy: -5.171
tors. eta vs tors. theta energy: -8.145
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -96.362733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.362733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.701781 (E_RNA)
where:
Base-Base interactions energy: -62.070
where: short stacking energy: -28.679
Base-Backbone interact. energy: -0.725
local terms energy: -33.906508
where:
bonds (distance) C4'-P energy: -7.795
bonds (distance) P-C4' energy: -7.714
flat angles C4'-P-C4' energy: -7.878
flat angles P-C4'-P energy: -4.841
tors. eta vs tors. theta energy: -5.679
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -91.964944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.964944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.003733 (E_RNA)
where:
Base-Base interactions energy: -61.115
where: short stacking energy: -23.549
Base-Backbone interact. energy: -0.815
local terms energy: -30.073818
where:
bonds (distance) C4'-P energy: -3.443
bonds (distance) P-C4' energy: -7.266
flat angles C4'-P-C4' energy: -7.458
flat angles P-C4'-P energy: -5.682
tors. eta vs tors. theta energy: -6.225
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: 7
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -111.482122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.482122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.482122 (E_RNA)
where:
Base-Base interactions energy: -72.617
where: short stacking energy: -30.625
Base-Backbone interact. energy: -1.761
local terms energy: -37.104230
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -7.668
flat angles C4'-P-C4' energy: -7.044
flat angles P-C4'-P energy: -6.374
tors. eta vs tors. theta energy: -7.871
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -103.744215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.744215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.768293 (E_RNA)
where:
Base-Base interactions energy: -67.110
where: short stacking energy: -26.599
Base-Backbone interact. energy: -1.540
local terms energy: -35.118646
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.492
flat angles C4'-P-C4' energy: -8.569
flat angles P-C4'-P energy: -5.764
tors. eta vs tors. theta energy: -4.969
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: 14
Temperature: 1.000000
Total energy: -108.067385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.067385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.081946 (E_RNA)
where:
Base-Base interactions energy: -71.705
where: short stacking energy: -28.552
Base-Backbone interact. energy: -0.392
local terms energy: -35.985248
where:
bonds (distance) C4'-P energy: -6.566
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -9.012
flat angles P-C4'-P energy: -4.497
tors. eta vs tors. theta energy: -7.482
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: 9
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -102.747407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.747407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.753069 (E_RNA)
where:
Base-Base interactions energy: -66.195
where: short stacking energy: -22.946
Base-Backbone interact. energy: -0.216
local terms energy: -36.342554
where:
bonds (distance) C4'-P energy: -6.653
bonds (distance) P-C4' energy: -9.106
flat angles C4'-P-C4' energy: -8.383
flat angles P-C4'-P energy: -5.756
tors. eta vs tors. theta energy: -6.445
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -105.356831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.356831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.411622 (E_RNA)
where:
Base-Base interactions energy: -67.830
where: short stacking energy: -28.240
Base-Backbone interact. energy: -0.156
local terms energy: -37.425304
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -8.374
flat angles P-C4'-P energy: -6.044
tors. eta vs tors. theta energy: -6.705
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -98.174198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.174198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.230372 (E_RNA)
where:
Base-Base interactions energy: -65.753
where: short stacking energy: -27.731
Base-Backbone interact. energy: -0.001
local terms energy: -32.476796
where:
bonds (distance) C4'-P energy: -5.116
bonds (distance) P-C4' energy: -7.559
flat angles C4'-P-C4' energy: -7.265
flat angles P-C4'-P energy: -3.892
tors. eta vs tors. theta energy: -8.644
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -93.518475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.518475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.641067 (E_RNA)
where:
Base-Base interactions energy: -61.822
where: short stacking energy: -28.564
Base-Backbone interact. energy: -0.337
local terms energy: -31.482347
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -7.646
flat angles C4'-P-C4' energy: -3.287
flat angles P-C4'-P energy: -4.669
tors. eta vs tors. theta energy: -7.849
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: 8, replica: 5
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -92.382238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.382238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.498040 (E_RNA)
where:
Base-Base interactions energy: -61.047
where: short stacking energy: -25.906
Base-Backbone interact. energy: -2.015
local terms energy: -29.435428
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -4.168
flat angles C4'-P-C4' energy: -5.538
flat angles P-C4'-P energy: -4.407
tors. eta vs tors. theta energy: -7.105
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: 2
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -91.458279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.458279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.499191 (E_RNA)
where:
Base-Base interactions energy: -63.015
where: short stacking energy: -22.821
Base-Backbone interact. energy: -0.000
local terms energy: -28.484315
where:
bonds (distance) C4'-P energy: -7.555
bonds (distance) P-C4' energy: -4.927
flat angles C4'-P-C4' energy: -5.445
flat angles P-C4'-P energy: -4.414
tors. eta vs tors. theta energy: -6.143
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -89.899154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.899154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.129531 (E_RNA)
where:
Base-Base interactions energy: -55.629
where: short stacking energy: -23.037
Base-Backbone interact. energy: -1.073
local terms energy: -33.427175
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -5.864
flat angles P-C4'-P energy: -6.266
tors. eta vs tors. theta energy: -4.468
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: 7
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -102.778288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.778288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.778288 (E_RNA)
where:
Base-Base interactions energy: -70.147
where: short stacking energy: -30.488
Base-Backbone interact. energy: -0.963
local terms energy: -31.668051
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -6.872
flat angles C4'-P-C4' energy: -8.446
flat angles P-C4'-P energy: -4.499
tors. eta vs tors. theta energy: -4.478
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -108.416694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.416694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.424771 (E_RNA)
where:
Base-Base interactions energy: -71.912
where: short stacking energy: -29.608
Base-Backbone interact. energy: -0.802
local terms energy: -35.710292
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -7.459
flat angles C4'-P-C4' energy: -8.959
flat angles P-C4'-P energy: -6.372
tors. eta vs tors. theta energy: -5.378
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -103.106889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.106889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.218153 (E_RNA)
where:
Base-Base interactions energy: -72.054
where: short stacking energy: -29.821
Base-Backbone interact. energy: 0.188
local terms energy: -31.352043
where:
bonds (distance) C4'-P energy: -5.411
bonds (distance) P-C4' energy: -9.134
flat angles C4'-P-C4' energy: -4.942
flat angles P-C4'-P energy: -5.217
tors. eta vs tors. theta energy: -6.647
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -102.711608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.711608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.733801 (E_RNA)
where:
Base-Base interactions energy: -71.119
where: short stacking energy: -29.923
Base-Backbone interact. energy: -1.953
local terms energy: -29.662358
where:
bonds (distance) C4'-P energy: -6.728
bonds (distance) P-C4' energy: -5.067
flat angles C4'-P-C4' energy: -5.437
flat angles P-C4'-P energy: -5.070
tors. eta vs tors. theta energy: -7.360
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: 9
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -103.373261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.373261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.373261 (E_RNA)
where:
Base-Base interactions energy: -67.550
where: short stacking energy: -30.516
Base-Backbone interact. energy: -0.686
local terms energy: -35.137689
where:
bonds (distance) C4'-P energy: -7.025
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -6.481
flat angles P-C4'-P energy: -5.394
tors. eta vs tors. theta energy: -7.125
Dist. restrs. and SS energy: 0.000 (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: 15
Temperature: 1.150000
Total energy: -95.697384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.697384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.728143 (E_RNA)
where:
Base-Base interactions energy: -57.976
where: short stacking energy: -22.779
Base-Backbone interact. energy: -1.281
local terms energy: -36.471494
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -8.569
flat angles P-C4'-P energy: -5.286
tors. eta vs tors. theta energy: -5.542
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -99.322624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.322624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.336737 (E_RNA)
where:
Base-Base interactions energy: -69.447
where: short stacking energy: -30.038
Base-Backbone interact. energy: -0.750
local terms energy: -29.140210
where:
bonds (distance) C4'-P energy: -6.885
bonds (distance) P-C4' energy: -4.346
flat angles C4'-P-C4' energy: -6.219
flat angles P-C4'-P energy: -3.818
tors. eta vs tors. theta energy: -7.873
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: 8, replica: 2
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -90.928271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.928271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.081870 (E_RNA)
where:
Base-Base interactions energy: -62.038
where: short stacking energy: -27.571
Base-Backbone interact. energy: -0.810
local terms energy: -28.234043
where:
bonds (distance) C4'-P energy: -3.313
bonds (distance) P-C4' energy: -7.495
flat angles C4'-P-C4' energy: -7.669
flat angles P-C4'-P energy: -4.632
tors. eta vs tors. theta energy: -5.124
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -89.135695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.135695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.176585 (E_RNA)
where:
Base-Base interactions energy: -64.003
where: short stacking energy: -23.099
Base-Backbone interact. energy: 2.656
local terms energy: -27.828968
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -3.178
flat angles C4'-P-C4' energy: -7.928
flat angles P-C4'-P energy: -3.446
tors. eta vs tors. theta energy: -5.395
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -81.660977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.660977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.199337 (E_RNA)
where:
Base-Base interactions energy: -54.813
where: short stacking energy: -22.068
Base-Backbone interact. energy: -1.668
local terms energy: -26.718475
where:
bonds (distance) C4'-P energy: -3.609
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -5.894
flat angles P-C4'-P energy: -4.321
tors. eta vs tors. theta energy: -4.036
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -109.524490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.524490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.524490 (E_RNA)
where:
Base-Base interactions energy: -69.975
where: short stacking energy: -27.807
Base-Backbone interact. energy: -1.661
local terms energy: -37.887754
where:
bonds (distance) C4'-P energy: -8.789
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -7.309
flat angles P-C4'-P energy: -5.225
tors. eta vs tors. theta energy: -7.708
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -108.166321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.166321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.241971 (E_RNA)
where:
Base-Base interactions energy: -74.150
where: short stacking energy: -32.648
Base-Backbone interact. energy: -0.244
local terms energy: -33.848602
where:
bonds (distance) C4'-P energy: -6.106
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -3.845
flat angles P-C4'-P energy: -6.230
tors. eta vs tors. theta energy: -8.605
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -106.273855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.273855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.286658 (E_RNA)
where:
Base-Base interactions energy: -69.498
where: short stacking energy: -29.970
Base-Backbone interact. energy: -0.565
local terms energy: -36.223690
where:
bonds (distance) C4'-P energy: -6.893
bonds (distance) P-C4' energy: -8.573
flat angles C4'-P-C4' energy: -6.981
flat angles P-C4'-P energy: -6.983
tors. eta vs tors. theta energy: -6.795
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: 3
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -103.061407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.061407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.061407 (E_RNA)
where:
Base-Base interactions energy: -67.604
where: short stacking energy: -26.249
Base-Backbone interact. energy: -0.235
local terms energy: -35.222336
where:
bonds (distance) C4'-P energy: -6.685
bonds (distance) P-C4' energy: -7.805
flat angles C4'-P-C4' energy: -8.532
flat angles P-C4'-P energy: -6.044
tors. eta vs tors. theta energy: -6.156
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -104.755760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.755760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.755760 (E_RNA)
where:
Base-Base interactions energy: -68.720
where: short stacking energy: -26.396
Base-Backbone interact. energy: -0.605
local terms energy: -35.430897
where:
bonds (distance) C4'-P energy: -7.340
bonds (distance) P-C4' energy: -7.023
flat angles C4'-P-C4' energy: -8.111
flat angles P-C4'-P energy: -5.235
tors. eta vs tors. theta energy: -7.723
Dist. restrs. and SS energy: 0.000 (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: 16
Temperature: 1.150000
Total energy: -104.225847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.225847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.312945 (E_RNA)
where:
Base-Base interactions energy: -69.742
where: short stacking energy: -28.565
Base-Backbone interact. energy: -1.753
local terms energy: -32.818131
where:
bonds (distance) C4'-P energy: -6.761
bonds (distance) P-C4' energy: -8.183
flat angles C4'-P-C4' energy: -5.986
flat angles P-C4'-P energy: -4.124
tors. eta vs tors. theta energy: -7.765
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -95.869653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.869653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.923831 (E_RNA)
where:
Base-Base interactions energy: -62.802
where: short stacking energy: -27.959
Base-Backbone interact. energy: -0.911
local terms energy: -32.210627
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -6.738
flat angles C4'-P-C4' energy: -4.858
flat angles P-C4'-P energy: -5.545
tors. eta vs tors. theta energy: -6.637
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: 2
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -93.882280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.882280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.882280 (E_RNA)
where:
Base-Base interactions energy: -58.867
where: short stacking energy: -20.843
Base-Backbone interact. energy: -0.510
local terms energy: -34.504639
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -7.659
flat angles P-C4'-P energy: -4.357
tors. eta vs tors. theta energy: -4.574
Dist. restrs. and SS energy: 0.000 (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: 16
Temperature: 1.300000
Total energy: -88.781399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.781399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.941327 (E_RNA)
where:
Base-Base interactions energy: -59.045
where: short stacking energy: -23.149
Base-Backbone interact. energy: -0.282
local terms energy: -29.614152
where:
bonds (distance) C4'-P energy: -5.633
bonds (distance) P-C4' energy: -7.956
flat angles C4'-P-C4' energy: -7.489
flat angles P-C4'-P energy: -4.282
tors. eta vs tors. theta energy: -4.253
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -89.848464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.848464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.057666 (E_RNA)
where:
Base-Base interactions energy: -58.287
where: short stacking energy: -20.115
Base-Backbone interact. energy: -0.023
local terms energy: -31.747583
where:
bonds (distance) C4'-P energy: -5.873
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -8.373
flat angles P-C4'-P energy: -4.776
tors. eta vs tors. theta energy: -4.511
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: 4
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -109.580392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.580392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.607704 (E_RNA)
where:
Base-Base interactions energy: -73.089
where: short stacking energy: -30.561
Base-Backbone interact. energy: -1.636
local terms energy: -34.882314
where:
bonds (distance) C4'-P energy: -5.633
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -6.872
flat angles P-C4'-P energy: -4.836
tors. eta vs tors. theta energy: -8.217
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: 1
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -104.490245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.490245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.541088 (E_RNA)
where:
Base-Base interactions energy: -67.719
where: short stacking energy: -26.897
Base-Backbone interact. energy: -0.442
local terms energy: -36.379237
where:
bonds (distance) C4'-P energy: -7.869
bonds (distance) P-C4' energy: -8.386
flat angles C4'-P-C4' energy: -5.577
flat angles P-C4'-P energy: -7.137
tors. eta vs tors. theta energy: -7.411
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -105.853450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.853450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.853450 (E_RNA)
where:
Base-Base interactions energy: -74.647
where: short stacking energy: -25.588
Base-Backbone interact. energy: 0.759
local terms energy: -31.965314
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -8.100
flat angles C4'-P-C4' energy: -6.097
flat angles P-C4'-P energy: -4.859
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: 4, replica: 8
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -104.041892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.041892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.248119 (E_RNA)
where:
Base-Base interactions energy: -66.725
where: short stacking energy: -29.697
Base-Backbone interact. energy: -0.825
local terms energy: -36.698677
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -8.106
flat angles P-C4'-P energy: -4.630
tors. eta vs tors. theta energy: -7.227
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -104.082369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.082369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.107759 (E_RNA)
where:
Base-Base interactions energy: -63.441
where: short stacking energy: -26.814
Base-Backbone interact. energy: -2.520
local terms energy: -38.146621
where:
bonds (distance) C4'-P energy: -7.907
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.243
flat angles P-C4'-P energy: -6.133
tors. eta vs tors. theta energy: -7.966
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: 17
Temperature: 1.150000
Total energy: -98.024304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.024304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.024304 (E_RNA)
where:
Base-Base interactions energy: -66.129
where: short stacking energy: -31.997
Base-Backbone interact. energy: -0.703
local terms energy: -31.192456
where:
bonds (distance) C4'-P energy: -5.978
bonds (distance) P-C4' energy: -7.295
flat angles C4'-P-C4' energy: -6.819
flat angles P-C4'-P energy: -3.312
tors. eta vs tors. theta energy: -7.788
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -100.082262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.082262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.082262 (E_RNA)
where:
Base-Base interactions energy: -67.237
where: short stacking energy: -24.656
Base-Backbone interact. energy: -0.372
local terms energy: -32.474119
where:
bonds (distance) C4'-P energy: -6.176
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -5.760
flat angles P-C4'-P energy: -4.116
tors. eta vs tors. theta energy: -7.763
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -99.666430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.666430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.694322 (E_RNA)
where:
Base-Base interactions energy: -68.862
where: short stacking energy: -27.700
Base-Backbone interact. energy: 0.045
local terms energy: -30.877806
where:
bonds (distance) C4'-P energy: -6.690
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -4.932
flat angles P-C4'-P energy: -3.675
tors. eta vs tors. theta energy: -6.264
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -95.783026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.783026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.803410 (E_RNA)
where:
Base-Base interactions energy: -62.730
where: short stacking energy: -23.543
Base-Backbone interact. energy: -0.000
local terms energy: -33.073524
where:
bonds (distance) C4'-P energy: -6.673
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.094
flat angles P-C4'-P energy: -5.262
tors. eta vs tors. theta energy: -4.953
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -83.182096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.182096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.310709 (E_RNA)
where:
Base-Base interactions energy: -53.785
where: short stacking energy: -18.504
Base-Backbone interact. energy: -0.081
local terms energy: -29.444758
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -6.904
flat angles C4'-P-C4' energy: -7.559
flat angles P-C4'-P energy: -4.187
tors. eta vs tors. theta energy: -3.092
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -111.076206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.076206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.088343 (E_RNA)
where:
Base-Base interactions energy: -72.856
where: short stacking energy: -30.292
Base-Backbone interact. energy: -0.063
local terms energy: -38.169052
where:
bonds (distance) C4'-P energy: -7.435
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -9.149
flat angles P-C4'-P energy: -3.226
tors. eta vs tors. theta energy: -9.293
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: 1
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -106.353334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.353334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.353334 (E_RNA)
where:
Base-Base interactions energy: -71.460
where: short stacking energy: -31.140
Base-Backbone interact. energy: -1.418
local terms energy: -33.475443
where:
bonds (distance) C4'-P energy: -5.269
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -6.945
flat angles P-C4'-P energy: -6.681
tors. eta vs tors. theta energy: -6.173
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: 3, replica: 8
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -104.976815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.976815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.976815 (E_RNA)
where:
Base-Base interactions energy: -67.583
where: short stacking energy: -27.127
Base-Backbone interact. energy: -0.449
local terms energy: -36.945471
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -7.047
flat angles C4'-P-C4' energy: -6.718
flat angles P-C4'-P energy: -7.098
tors. eta vs tors. theta energy: -7.277
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -102.171790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.171790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.186329 (E_RNA)
where:
Base-Base interactions energy: -70.883
where: short stacking energy: -32.219
Base-Backbone interact. energy: -0.318
local terms energy: -30.985242
where:
bonds (distance) C4'-P energy: -6.814
bonds (distance) P-C4' energy: -8.045
flat angles C4'-P-C4' energy: -4.414
flat angles P-C4'-P energy: -4.546
tors. eta vs tors. theta energy: -7.166
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -106.963804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.963804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.963804 (E_RNA)
where:
Base-Base interactions energy: -75.694
where: short stacking energy: -31.654
Base-Backbone interact. energy: -1.049
local terms energy: -30.220781
where:
bonds (distance) C4'-P energy: -5.145
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -8.059
flat angles P-C4'-P energy: -2.361
tors. eta vs tors. theta energy: -7.298
Dist. restrs. and SS energy: 0.000 (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: 18
Temperature: 1.150000
Total energy: -98.453455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.453455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.463649 (E_RNA)
where:
Base-Base interactions energy: -65.459
where: short stacking energy: -27.126
Base-Backbone interact. energy: -0.034
local terms energy: -32.970036
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -5.740
flat angles P-C4'-P energy: -5.145
tors. eta vs tors. theta energy: -6.613
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -93.760055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.760055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.770633 (E_RNA)
where:
Base-Base interactions energy: -62.308
where: short stacking energy: -26.058
Base-Backbone interact. energy: -1.052
local terms energy: -30.410264
where:
bonds (distance) C4'-P energy: -7.390
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -5.714
flat angles P-C4'-P energy: -4.937
tors. eta vs tors. theta energy: -4.254
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -92.311068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.311068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.319613 (E_RNA)
where:
Base-Base interactions energy: -64.087
where: short stacking energy: -24.755
Base-Backbone interact. energy: -0.001
local terms energy: -28.231957
where:
bonds (distance) C4'-P energy: -6.309
bonds (distance) P-C4' energy: -8.271
flat angles C4'-P-C4' energy: -7.572
flat angles P-C4'-P energy: -2.520
tors. eta vs tors. theta energy: -3.561
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -98.808460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.808460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.902288 (E_RNA)
where:
Base-Base interactions energy: -65.005
where: short stacking energy: -27.013
Base-Backbone interact. energy: -0.297
local terms energy: -33.601199
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.502
flat angles P-C4'-P energy: -5.138
tors. eta vs tors. theta energy: -4.820
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -92.226078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.226078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.226078 (E_RNA)
where:
Base-Base interactions energy: -62.767
where: short stacking energy: -25.540
Base-Backbone interact. energy: -0.021
local terms energy: -29.438505
where:
bonds (distance) C4'-P energy: -5.013
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -4.930
flat angles P-C4'-P energy: -3.225
tors. eta vs tors. theta energy: -6.721
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -109.834116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.834116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.834116 (E_RNA)
where:
Base-Base interactions energy: -73.397
where: short stacking energy: -29.042
Base-Backbone interact. energy: -0.478
local terms energy: -35.958875
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -7.198
flat angles P-C4'-P energy: -3.586
tors. eta vs tors. theta energy: -7.698
Dist. restrs. and SS energy: -0.000 (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: 19
Temperature: 0.950000
Total energy: -108.923512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.923512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.923512 (E_RNA)
where:
Base-Base interactions energy: -70.779
where: short stacking energy: -28.716
Base-Backbone interact. energy: -0.520
local terms energy: -37.624580
where:
bonds (distance) C4'-P energy: -8.280
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -8.862
flat angles P-C4'-P energy: -5.721
tors. eta vs tors. theta energy: -7.045
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -110.082912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.082912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.082912 (E_RNA)
where:
Base-Base interactions energy: -72.008
where: short stacking energy: -29.248
Base-Backbone interact. energy: -0.711
local terms energy: -37.364098
where:
bonds (distance) C4'-P energy: -7.555
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -4.550
flat angles P-C4'-P energy: -7.991
tors. eta vs tors. theta energy: -7.687
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: 4, replica: 6
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -100.585354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.585354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.585354 (E_RNA)
where:
Base-Base interactions energy: -65.270
where: short stacking energy: -26.086
Base-Backbone interact. energy: -0.000
local terms energy: -35.315240
where:
bonds (distance) C4'-P energy: -7.729
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -8.933
flat angles P-C4'-P energy: -3.595
tors. eta vs tors. theta energy: -7.958
Dist. restrs. and SS energy: 0.000 (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: 19
Temperature: 1.100000
Total energy: -102.604268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.604268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.604268 (E_RNA)
where:
Base-Base interactions energy: -69.464
where: short stacking energy: -28.616
Base-Backbone interact. energy: -0.734
local terms energy: -32.406263
where:
bonds (distance) C4'-P energy: -4.623
bonds (distance) P-C4' energy: -6.483
flat angles C4'-P-C4' energy: -8.308
flat angles P-C4'-P energy: -4.534
tors. eta vs tors. theta energy: -8.458
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -97.431057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.431057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.770504 (E_RNA)
where:
Base-Base interactions energy: -66.839
where: short stacking energy: -25.040
Base-Backbone interact. energy: -0.394
local terms energy: -30.537230
where:
bonds (distance) C4'-P energy: -6.793
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -2.582
flat angles P-C4'-P energy: -6.059
tors. eta vs tors. theta energy: -7.083
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -97.545565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.545565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.545565 (E_RNA)
where:
Base-Base interactions energy: -69.991
where: short stacking energy: -28.598
Base-Backbone interact. energy: -0.575
local terms energy: -26.979658
where:
bonds (distance) C4'-P energy: -4.702
bonds (distance) P-C4' energy: -5.539
flat angles C4'-P-C4' energy: -8.682
flat angles P-C4'-P energy: -0.047
tors. eta vs tors. theta energy: -8.010
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: 8, replica: 5
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -95.638995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.638995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.638995 (E_RNA)
where:
Base-Base interactions energy: -64.820
where: short stacking energy: -23.600
Base-Backbone interact. energy: -0.032
local terms energy: -30.786962
where:
bonds (distance) C4'-P energy: -4.218
bonds (distance) P-C4' energy: -8.516
flat angles C4'-P-C4' energy: -7.237
flat angles P-C4'-P energy: -5.435
tors. eta vs tors. theta energy: -5.381
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -90.999481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.999481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.076439 (E_RNA)
where:
Base-Base interactions energy: -62.167
where: short stacking energy: -22.470
Base-Backbone interact. energy: -1.256
local terms energy: -27.653499
where:
bonds (distance) C4'-P energy: -4.695
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -3.245
flat angles P-C4'-P energy: -4.721
tors. eta vs tors. theta energy: -6.825
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -90.084272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.084272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.173850 (E_RNA)
where:
Base-Base interactions energy: -61.598
where: short stacking energy: -22.342
Base-Backbone interact. energy: -0.384
local terms energy: -28.191294
where:
bonds (distance) C4'-P energy: -6.727
bonds (distance) P-C4' energy: -5.497
flat angles C4'-P-C4' energy: -4.388
flat angles P-C4'-P energy: -5.890
tors. eta vs tors. theta energy: -5.689
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: 1, replica: 4
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -108.199494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.199494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.199494 (E_RNA)
where:
Base-Base interactions energy: -70.974
where: short stacking energy: -28.476
Base-Backbone interact. energy: -1.526
local terms energy: -35.699275
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -7.263
flat angles C4'-P-C4' energy: -7.006
flat angles P-C4'-P energy: -5.946
tors. eta vs tors. theta energy: -7.267
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -107.710247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.710247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.752722 (E_RNA)
where:
Base-Base interactions energy: -71.628
where: short stacking energy: -33.102
Base-Backbone interact. energy: -0.253
local terms energy: -35.871516
where:
bonds (distance) C4'-P energy: -8.126
bonds (distance) P-C4' energy: -7.604
flat angles C4'-P-C4' energy: -7.396
flat angles P-C4'-P energy: -4.114
tors. eta vs tors. theta energy: -8.632
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -108.264570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.264570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.333794 (E_RNA)
where:
Base-Base interactions energy: -72.561
where: short stacking energy: -30.574
Base-Backbone interact. energy: -0.054
local terms energy: -35.719113
where:
bonds (distance) C4'-P energy: -7.431
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.433
flat angles P-C4'-P energy: -3.405
tors. eta vs tors. theta energy: -8.869
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -104.276070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.276070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.276070 (E_RNA)
where:
Base-Base interactions energy: -71.746
where: short stacking energy: -28.731
Base-Backbone interact. energy: -1.995
local terms energy: -30.534655
where:
bonds (distance) C4'-P energy: -5.912
bonds (distance) P-C4' energy: -6.457
flat angles C4'-P-C4' energy: -4.526
flat angles P-C4'-P energy: -5.237
tors. eta vs tors. theta energy: -8.403
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -100.380315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.380315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.380315 (E_RNA)
where:
Base-Base interactions energy: -65.468
where: short stacking energy: -22.590
Base-Backbone interact. energy: -0.870
local terms energy: -34.041460
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -5.105
flat angles P-C4'-P energy: -6.602
tors. eta vs tors. theta energy: -4.738
Dist. restrs. and SS energy: 0.000 (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: 20
Temperature: 1.150000
Total energy: -101.937830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.937830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.130901 (E_RNA)
where:
Base-Base interactions energy: -63.560
where: short stacking energy: -27.272
Base-Backbone interact. energy: -1.206
local terms energy: -37.365439
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -8.572
flat angles C4'-P-C4' energy: -7.436
flat angles P-C4'-P energy: -4.872
tors. eta vs tors. theta energy: -7.920
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -100.578148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.578148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.578148 (E_RNA)
where:
Base-Base interactions energy: -66.015
where: short stacking energy: -27.667
Base-Backbone interact. energy: -1.055
local terms energy: -33.508921
where:
bonds (distance) C4'-P energy: -5.854
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -6.745
flat angles P-C4'-P energy: -6.525
tors. eta vs tors. theta energy: -5.033
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -98.343544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.343544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.355969 (E_RNA)
where:
Base-Base interactions energy: -68.498
where: short stacking energy: -21.928
Base-Backbone interact. energy: -0.645
local terms energy: -29.213174
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -7.193
flat angles C4'-P-C4' energy: -5.181
flat angles P-C4'-P energy: -5.147
tors. eta vs tors. theta energy: -4.088
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: 2
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -95.834645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.834645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.030613 (E_RNA)
where:
Base-Base interactions energy: -61.691
where: short stacking energy: -28.269
Base-Backbone interact. energy: -0.412
local terms energy: -33.927594
where:
bonds (distance) C4'-P energy: -6.396
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -7.483
flat angles P-C4'-P energy: -5.711
tors. eta vs tors. theta energy: -5.024
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -92.781580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.781580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.826920 (E_RNA)
where:
Base-Base interactions energy: -62.390
where: short stacking energy: -23.700
Base-Backbone interact. energy: -0.136
local terms energy: -30.301461
where:
bonds (distance) C4'-P energy: -5.687
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -7.062
flat angles P-C4'-P energy: -5.349
tors. eta vs tors. theta energy: -4.680
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: 4
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -108.188522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.188522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.206376 (E_RNA)
where:
Base-Base interactions energy: -68.914
where: short stacking energy: -31.225
Base-Backbone interact. energy: -0.704
local terms energy: -38.588644
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -6.980
flat angles C4'-P-C4' energy: -8.601
flat angles P-C4'-P energy: -5.374
tors. eta vs tors. theta energy: -9.015
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -107.946395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.946395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.947396 (E_RNA)
where:
Base-Base interactions energy: -71.911
where: short stacking energy: -29.725
Base-Backbone interact. energy: -1.868
local terms energy: -34.168296
where:
bonds (distance) C4'-P energy: -5.394
bonds (distance) P-C4' energy: -7.404
flat angles C4'-P-C4' energy: -7.683
flat angles P-C4'-P energy: -5.416
tors. eta vs tors. theta energy: -8.270
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: 8
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -107.262042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.262042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.263886 (E_RNA)
where:
Base-Base interactions energy: -73.533
where: short stacking energy: -30.993
Base-Backbone interact. energy: -1.652
local terms energy: -32.079223
where:
bonds (distance) C4'-P energy: -6.913
bonds (distance) P-C4' energy: -7.699
flat angles C4'-P-C4' energy: -6.444
flat angles P-C4'-P energy: -3.954
tors. eta vs tors. theta energy: -7.069
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -100.708273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.708273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.708273 (E_RNA)
where:
Base-Base interactions energy: -67.539
where: short stacking energy: -28.519
Base-Backbone interact. energy: -0.619
local terms energy: -32.549790
where:
bonds (distance) C4'-P energy: -6.496
bonds (distance) P-C4' energy: -6.606
flat angles C4'-P-C4' energy: -8.218
flat angles P-C4'-P energy: -5.872
tors. eta vs tors. theta energy: -5.358
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -98.016188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.016188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.144581 (E_RNA)
where:
Base-Base interactions energy: -67.781
where: short stacking energy: -26.359
Base-Backbone interact. energy: 0.717
local terms energy: -31.080779
where:
bonds (distance) C4'-P energy: -7.224
bonds (distance) P-C4' energy: -5.477
flat angles C4'-P-C4' energy: -6.983
flat angles P-C4'-P energy: -2.658
tors. eta vs tors. theta energy: -8.739
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -101.256010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.256010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.259787 (E_RNA)
where:
Base-Base interactions energy: -67.944
where: short stacking energy: -26.213
Base-Backbone interact. energy: -1.502
local terms energy: -31.814355
where:
bonds (distance) C4'-P energy: -6.326
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -6.117
flat angles P-C4'-P energy: -6.264
tors. eta vs tors. theta energy: -4.473
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: 7
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -97.674628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.674628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.674628 (E_RNA)
where:
Base-Base interactions energy: -62.917
where: short stacking energy: -23.366
Base-Backbone interact. energy: 0.618
local terms energy: -35.375747
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -7.156
flat angles C4'-P-C4' energy: -7.548
flat angles P-C4'-P energy: -4.778
tors. eta vs tors. theta energy: -6.974
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -94.178257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.178257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.535812 (E_RNA)
where:
Base-Base interactions energy: -60.242
where: short stacking energy: -25.306
Base-Backbone interact. energy: -0.601
local terms energy: -33.692643
where:
bonds (distance) C4'-P energy: -6.388
bonds (distance) P-C4' energy: -7.509
flat angles C4'-P-C4' energy: -6.290
flat angles P-C4'-P energy: -6.810
tors. eta vs tors. theta energy: -6.696
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -90.715628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.715628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.848341 (E_RNA)
where:
Base-Base interactions energy: -58.625
where: short stacking energy: -28.007
Base-Backbone interact. energy: -0.000
local terms energy: -32.222801
where:
bonds (distance) C4'-P energy: -6.681
bonds (distance) P-C4' energy: -6.946
flat angles C4'-P-C4' energy: -8.128
flat angles P-C4'-P energy: -5.520
tors. eta vs tors. theta energy: -4.948
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -56.324134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.324134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -59.090334 (E_RNA)
where:
Base-Base interactions energy: -24.719
where: short stacking energy: -18.178
Base-Backbone interact. energy: -0.001
local terms energy: -34.370346
where:
bonds (distance) C4'-P energy: -5.721
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -8.288
flat angles P-C4'-P energy: -6.040
tors. eta vs tors. theta energy: -5.227
Dist. restrs. and SS energy: 2.766 (S_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: -110.312157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.312157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.343386 (E_RNA)
where:
Base-Base interactions energy: -72.997
where: short stacking energy: -29.329
Base-Backbone interact. energy: -0.264
local terms energy: -37.082157
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -6.421
flat angles P-C4'-P energy: -6.117
tors. eta vs tors. theta energy: -7.981
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: 4
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -107.530989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.530989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.562481 (E_RNA)
where:
Base-Base interactions energy: -71.144
where: short stacking energy: -27.537
Base-Backbone interact. energy: -0.000
local terms energy: -36.418182
where:
bonds (distance) C4'-P energy: -7.663
bonds (distance) P-C4' energy: -7.849
flat angles C4'-P-C4' energy: -8.270
flat angles P-C4'-P energy: -4.696
tors. eta vs tors. theta energy: -7.940
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -106.346497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.346497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.346497 (E_RNA)
where:
Base-Base interactions energy: -67.738
where: short stacking energy: -25.033
Base-Backbone interact. energy: -1.720
local terms energy: -36.888735
where:
bonds (distance) C4'-P energy: -6.442
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -7.219
flat angles P-C4'-P energy: -7.401
tors. eta vs tors. theta energy: -6.975
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -105.374696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.374696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.503736 (E_RNA)
where:
Base-Base interactions energy: -69.544
where: short stacking energy: -30.698
Base-Backbone interact. energy: -1.087
local terms energy: -34.872800
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -7.196
flat angles C4'-P-C4' energy: -6.625
flat angles P-C4'-P energy: -5.706
tors. eta vs tors. theta energy: -7.163
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: 5, replica: 9
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -101.985708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.985708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.044280 (E_RNA)
where:
Base-Base interactions energy: -67.314
where: short stacking energy: -25.553
Base-Backbone interact. energy: -0.001
local terms energy: -34.729224
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -6.955
flat angles P-C4'-P energy: -4.357
tors. eta vs tors. theta energy: -7.573
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: 6, replica: 1
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -100.409989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.409989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.409989 (E_RNA)
where:
Base-Base interactions energy: -67.254
where: short stacking energy: -25.727
Base-Backbone interact. energy: -0.070
local terms energy: -33.085615
where:
bonds (distance) C4'-P energy: -6.520
bonds (distance) P-C4' energy: -7.132
flat angles C4'-P-C4' energy: -8.235
flat angles P-C4'-P energy: -5.017
tors. eta vs tors. theta energy: -6.181
Dist. restrs. and SS energy: 0.000 (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: 22
Temperature: 1.200000
Total energy: -91.255051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.255051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.304736 (E_RNA)
where:
Base-Base interactions energy: -61.616
where: short stacking energy: -27.006
Base-Backbone interact. energy: -0.003
local terms energy: -29.685752
where:
bonds (distance) C4'-P energy: -7.170
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -7.157
flat angles P-C4'-P energy: -2.408
tors. eta vs tors. theta energy: -5.879
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: 7
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -89.806522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.806522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.883431 (E_RNA)
where:
Base-Base interactions energy: -63.082
where: short stacking energy: -24.462
Base-Backbone interact. energy: -1.350
local terms energy: -25.451783
where:
bonds (distance) C4'-P energy: -1.966
bonds (distance) P-C4' energy: -5.401
flat angles C4'-P-C4' energy: -7.223
flat angles P-C4'-P energy: -4.499
tors. eta vs tors. theta energy: -6.363
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -88.822959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.822959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.854287 (E_RNA)
where:
Base-Base interactions energy: -63.187
where: short stacking energy: -24.418
Base-Backbone interact. energy: -0.087
local terms energy: -25.579940
where:
bonds (distance) C4'-P energy: -5.323
bonds (distance) P-C4' energy: -7.207
flat angles C4'-P-C4' energy: -5.239
flat angles P-C4'-P energy: -4.510
tors. eta vs tors. theta energy: -3.301
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -94.853394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.853394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.020857 (E_RNA)
where:
Base-Base interactions energy: -60.887
where: short stacking energy: -29.314
Base-Backbone interact. energy: -0.004
local terms energy: -34.130388
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -8.513
flat angles C4'-P-C4' energy: -5.637
flat angles P-C4'-P energy: -5.493
tors. eta vs tors. theta energy: -7.140
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -104.865044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.865044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.867128 (E_RNA)
where:
Base-Base interactions energy: -67.334
where: short stacking energy: -25.579
Base-Backbone interact. energy: -1.774
local terms energy: -35.759448
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -7.152
flat angles P-C4'-P energy: -4.251
tors. eta vs tors. theta energy: -7.141
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -106.714305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.714305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.822974 (E_RNA)
where:
Base-Base interactions energy: -70.176
where: short stacking energy: -31.372
Base-Backbone interact. energy: -0.248
local terms energy: -36.399137
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -7.488
flat angles C4'-P-C4' energy: -5.608
flat angles P-C4'-P energy: -6.752
tors. eta vs tors. theta energy: -9.133
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: 3, replica: 4
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -110.600315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.600315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.631965 (E_RNA)
where:
Base-Base interactions energy: -74.455
where: short stacking energy: -32.667
Base-Backbone interact. energy: -0.000
local terms energy: -36.177089
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -7.572
flat angles P-C4'-P energy: -4.083
tors. eta vs tors. theta energy: -6.818
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -106.595286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.595286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.687820 (E_RNA)
where:
Base-Base interactions energy: -68.155
where: short stacking energy: -27.885
Base-Backbone interact. energy: -0.962
local terms energy: -37.570961
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -5.999
flat angles P-C4'-P energy: -4.602
tors. eta vs tors. theta energy: -9.094
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: 5, replica: 9
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -102.531044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.531044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.559492 (E_RNA)
where:
Base-Base interactions energy: -67.026
where: short stacking energy: -26.971
Base-Backbone interact. energy: -0.383
local terms energy: -35.150420
where:
bonds (distance) C4'-P energy: -8.077
bonds (distance) P-C4' energy: -9.302
flat angles C4'-P-C4' energy: -5.277
flat angles P-C4'-P energy: -6.312
tors. eta vs tors. theta energy: -6.182
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -96.626320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.626320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.626320 (E_RNA)
where:
Base-Base interactions energy: -60.933
where: short stacking energy: -24.976
Base-Backbone interact. energy: -0.007
local terms energy: -35.686371
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -6.242
flat angles C4'-P-C4' energy: -6.102
flat angles P-C4'-P energy: -7.366
tors. eta vs tors. theta energy: -7.056
Dist. restrs. and SS energy: 0.000 (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: 23
Temperature: 1.200000
Total energy: -99.895845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.895845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.895845 (E_RNA)
where:
Base-Base interactions energy: -62.196
where: short stacking energy: -24.308
Base-Backbone interact. energy: -0.001
local terms energy: -37.698442
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -7.957
flat angles P-C4'-P energy: -6.301
tors. eta vs tors. theta energy: -8.118
Dist. restrs. and SS energy: 0.000 (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: 23
Temperature: 1.250000
Total energy: -96.423498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.423498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.439960 (E_RNA)
where:
Base-Base interactions energy: -64.958
where: short stacking energy: -28.022
Base-Backbone interact. energy: -0.013
local terms energy: -31.468426
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -5.846
flat angles C4'-P-C4' energy: -8.141
flat angles P-C4'-P energy: -2.240
tors. eta vs tors. theta energy: -7.248
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -96.997138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.997138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.997138 (E_RNA)
where:
Base-Base interactions energy: -68.169
where: short stacking energy: -26.184
Base-Backbone interact. energy: -1.079
local terms energy: -27.748623
where:
bonds (distance) C4'-P energy: -6.728
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -7.644
flat angles P-C4'-P energy: 2.444
tors. eta vs tors. theta energy: -6.931
Dist. restrs. and SS energy: 0.000 (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: 23
Temperature: 1.350000
Total energy: -92.825342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.825342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.902168 (E_RNA)
where:
Base-Base interactions energy: -62.391
where: short stacking energy: -28.958
Base-Backbone interact. energy: -0.604
local terms energy: -29.907580
where:
bonds (distance) C4'-P energy: -6.757
bonds (distance) P-C4' energy: -2.119
flat angles C4'-P-C4' energy: -8.505
flat angles P-C4'-P energy: -4.074
tors. eta vs tors. theta energy: -8.452
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -108.210354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.210354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.275518 (E_RNA)
where:
Base-Base interactions energy: -68.194
where: short stacking energy: -27.677
Base-Backbone interact. energy: -2.014
local terms energy: -38.067609
where:
bonds (distance) C4'-P energy: -9.028
bonds (distance) P-C4' energy: -7.526
flat angles C4'-P-C4' energy: -8.258
flat angles P-C4'-P energy: -6.547
tors. eta vs tors. theta energy: -6.708
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -107.239250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.239250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.239250 (E_RNA)
where:
Base-Base interactions energy: -71.385
where: short stacking energy: -28.373
Base-Backbone interact. energy: -0.795
local terms energy: -35.059756
where:
bonds (distance) C4'-P energy: -6.380
bonds (distance) P-C4' energy: -8.436
flat angles C4'-P-C4' energy: -8.720
flat angles P-C4'-P energy: -6.195
tors. eta vs tors. theta energy: -5.329
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -104.386511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.386511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.401204 (E_RNA)
where:
Base-Base interactions energy: -70.420
where: short stacking energy: -31.341
Base-Backbone interact. energy: -0.001
local terms energy: -33.980228
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -6.861
flat angles C4'-P-C4' energy: -9.126
flat angles P-C4'-P energy: -2.744
tors. eta vs tors. theta energy: -6.614
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: 4
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -104.591835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.591835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.591835 (E_RNA)
where:
Base-Base interactions energy: -68.242
where: short stacking energy: -27.096
Base-Backbone interact. energy: -1.828
local terms energy: -34.521563
where:
bonds (distance) C4'-P energy: -6.707
bonds (distance) P-C4' energy: -7.563
flat angles C4'-P-C4' energy: -6.889
flat angles P-C4'-P energy: -6.158
tors. eta vs tors. theta energy: -7.205
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -101.501938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.501938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.611424 (E_RNA)
where:
Base-Base interactions energy: -69.334
where: short stacking energy: -31.413
Base-Backbone interact. energy: -0.705
local terms energy: -31.573295
where:
bonds (distance) C4'-P energy: -6.851
bonds (distance) P-C4' energy: -5.926
flat angles C4'-P-C4' energy: -5.597
flat angles P-C4'-P energy: -5.697
tors. eta vs tors. theta energy: -7.503
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -102.423119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.423119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.440555 (E_RNA)
where:
Base-Base interactions energy: -68.598
where: short stacking energy: -30.004
Base-Backbone interact. energy: -1.337
local terms energy: -32.506333
where:
bonds (distance) C4'-P energy: -7.079
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -7.054
flat angles P-C4'-P energy: -5.215
tors. eta vs tors. theta energy: -5.438
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: 10
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -91.587932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.587932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.620483 (E_RNA)
where:
Base-Base interactions energy: -63.898
where: short stacking energy: -25.518
Base-Backbone interact. energy: -0.010
local terms energy: -27.712512
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -5.670
flat angles C4'-P-C4' energy: -5.671
flat angles P-C4'-P energy: -3.439
tors. eta vs tors. theta energy: -5.856
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: 24
Temperature: 1.250000
Total energy: -97.670075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.670075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.670075 (E_RNA)
where:
Base-Base interactions energy: -68.076
where: short stacking energy: -26.349
Base-Backbone interact. energy: -0.003
local terms energy: -29.591063
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -6.650
flat angles P-C4'-P energy: -0.486
tors. eta vs tors. theta energy: -7.712
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -96.276313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.276313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.276313 (E_RNA)
where:
Base-Base interactions energy: -63.712
where: short stacking energy: -23.016
Base-Backbone interact. energy: -0.006
local terms energy: -32.558100
where:
bonds (distance) C4'-P energy: -6.876
bonds (distance) P-C4' energy: -5.413
flat angles C4'-P-C4' energy: -7.882
flat angles P-C4'-P energy: -5.808
tors. eta vs tors. theta energy: -6.578
Dist. restrs. and SS energy: 0.000 (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: 24
Temperature: 1.350000
Total energy: -95.910051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.910051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.916261 (E_RNA)
where:
Base-Base interactions energy: -58.541
where: short stacking energy: -24.735
Base-Backbone interact. energy: -0.042
local terms energy: -37.333113
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.276
flat angles P-C4'-P energy: -5.816
tors. eta vs tors. theta energy: -5.513
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -109.532978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.532978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.554807 (E_RNA)
where:
Base-Base interactions energy: -72.603
where: short stacking energy: -29.395
Base-Backbone interact. energy: -0.473
local terms energy: -36.479321
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.451
flat angles C4'-P-C4' energy: -5.217
flat angles P-C4'-P energy: -6.587
tors. eta vs tors. theta energy: -7.420
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: 3
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -106.995337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.995337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.995337 (E_RNA)
where:
Base-Base interactions energy: -68.766
where: short stacking energy: -28.177
Base-Backbone interact. energy: -1.252
local terms energy: -36.976701
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -8.314
flat angles P-C4'-P energy: -5.765
tors. eta vs tors. theta energy: -6.132
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: 3, replica: 6
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -104.300599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.300599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.300599 (E_RNA)
where:
Base-Base interactions energy: -68.740
where: short stacking energy: -28.456
Base-Backbone interact. energy: -1.124
local terms energy: -34.436290
where:
bonds (distance) C4'-P energy: -6.689
bonds (distance) P-C4' energy: -5.664
flat angles C4'-P-C4' energy: -9.194
flat angles P-C4'-P energy: -5.909
tors. eta vs tors. theta energy: -6.981
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -106.985011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.985011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.237787 (E_RNA)
where:
Base-Base interactions energy: -70.620
where: short stacking energy: -28.071
Base-Backbone interact. energy: -1.535
local terms energy: -35.082608
where:
bonds (distance) C4'-P energy: -7.728
bonds (distance) P-C4' energy: -8.796
flat angles C4'-P-C4' energy: -8.381
flat angles P-C4'-P energy: -3.970
tors. eta vs tors. theta energy: -6.208
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -101.269648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.269648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.269648 (E_RNA)
where:
Base-Base interactions energy: -64.541
where: short stacking energy: -28.202
Base-Backbone interact. energy: -0.702
local terms energy: -36.026265
where:
bonds (distance) C4'-P energy: -7.170
bonds (distance) P-C4' energy: -8.183
flat angles C4'-P-C4' energy: -8.151
flat angles P-C4'-P energy: -6.182
tors. eta vs tors. theta energy: -6.340
Dist. restrs. and SS energy: -0.000 (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: 25
Temperature: 1.150000
Total energy: -104.716250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.716250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.733101 (E_RNA)
where:
Base-Base interactions energy: -70.223
where: short stacking energy: -29.626
Base-Backbone interact. energy: 0.216
local terms energy: -34.725357
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -7.291
flat angles P-C4'-P energy: -5.637
tors. eta vs tors. theta energy: -6.218
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: 10
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -96.320208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.320208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.334791 (E_RNA)
where:
Base-Base interactions energy: -65.060
where: short stacking energy: -23.858
Base-Backbone interact. energy: -0.002
local terms energy: -31.272464
where:
bonds (distance) C4'-P energy: -5.875
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -7.774
flat angles P-C4'-P energy: -3.681
tors. eta vs tors. theta energy: -6.349
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: 7
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -97.367089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.367089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.382201 (E_RNA)
where:
Base-Base interactions energy: -64.974
where: short stacking energy: -25.917
Base-Backbone interact. energy: -0.464
local terms energy: -31.943875
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -6.100
flat angles P-C4'-P energy: -4.092
tors. eta vs tors. theta energy: -6.017
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -91.854784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.854784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.854784 (E_RNA)
where:
Base-Base interactions energy: -65.593
where: short stacking energy: -30.166
Base-Backbone interact. energy: -0.814
local terms energy: -25.447726
where:
bonds (distance) C4'-P energy: -2.420
bonds (distance) P-C4' energy: -6.257
flat angles C4'-P-C4' energy: -4.703
flat angles P-C4'-P energy: -3.435
tors. eta vs tors. theta energy: -8.632
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -92.069098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.069098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.069098 (E_RNA)
where:
Base-Base interactions energy: -63.276
where: short stacking energy: -24.185
Base-Backbone interact. energy: 3.543
local terms energy: -32.335515
where:
bonds (distance) C4'-P energy: -6.842
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -4.816
flat angles P-C4'-P energy: -5.016
tors. eta vs tors. theta energy: -6.338
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: 1, replica: 3
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -109.278946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.278946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.279578 (E_RNA)
where:
Base-Base interactions energy: -70.535
where: short stacking energy: -31.234
Base-Backbone interact. energy: -1.442
local terms energy: -37.302584
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -6.453
flat angles C4'-P-C4' energy: -7.775
flat angles P-C4'-P energy: -7.280
tors. eta vs tors. theta energy: -8.198
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -108.991498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.991498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.013775 (E_RNA)
where:
Base-Base interactions energy: -73.223
where: short stacking energy: -32.244
Base-Backbone interact. energy: -2.346
local terms energy: -33.444931
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -7.526
flat angles C4'-P-C4' energy: -5.964
flat angles P-C4'-P energy: -4.978
tors. eta vs tors. theta energy: -7.782
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: 5
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -107.053045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.053045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.053045 (E_RNA)
where:
Base-Base interactions energy: -67.929
where: short stacking energy: -27.371
Base-Backbone interact. energy: -0.994
local terms energy: -38.130507
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -6.664
flat angles P-C4'-P energy: -5.220
tors. eta vs tors. theta energy: -8.866
Dist. restrs. and SS energy: 0.000 (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: 26
Temperature: 1.050000
Total energy: -101.149173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.149173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.149173 (E_RNA)
where:
Base-Base interactions energy: -65.059
where: short stacking energy: -26.879
Base-Backbone interact. energy: -0.852
local terms energy: -35.237321
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -7.997
flat angles P-C4'-P energy: -3.847
tors. eta vs tors. theta energy: -5.623
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -104.209418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.209418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.212721 (E_RNA)
where:
Base-Base interactions energy: -71.407
where: short stacking energy: -30.691
Base-Backbone interact. energy: -1.876
local terms energy: -30.929244
where:
bonds (distance) C4'-P energy: -6.859
bonds (distance) P-C4' energy: -6.637
flat angles C4'-P-C4' energy: -5.835
flat angles P-C4'-P energy: -4.369
tors. eta vs tors. theta energy: -7.229
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: 4
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -100.196414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.196414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.214219 (E_RNA)
where:
Base-Base interactions energy: -69.949
where: short stacking energy: -28.987
Base-Backbone interact. energy: -0.001
local terms energy: -30.264622
where:
bonds (distance) C4'-P energy: -5.219
bonds (distance) P-C4' energy: -8.357
flat angles C4'-P-C4' energy: -5.912
flat angles P-C4'-P energy: -4.302
tors. eta vs tors. theta energy: -6.475
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: 7
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -102.892312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.892312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.903676 (E_RNA)
where:
Base-Base interactions energy: -65.085
where: short stacking energy: -27.827
Base-Backbone interact. energy: -0.003
local terms energy: -37.815411
where:
bonds (distance) C4'-P energy: -9.062
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -8.963
flat angles P-C4'-P energy: -5.374
tors. eta vs tors. theta energy: -6.658
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -95.376121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.376121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.401717 (E_RNA)
where:
Base-Base interactions energy: -61.327
where: short stacking energy: -27.445
Base-Backbone interact. energy: -0.775
local terms energy: -33.300118
where:
bonds (distance) C4'-P energy: -7.692
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -4.342
flat angles P-C4'-P energy: -4.642
tors. eta vs tors. theta energy: -8.195
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: 2
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -90.466927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.466927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.522766 (E_RNA)
where:
Base-Base interactions energy: -62.949
where: short stacking energy: -22.723
Base-Backbone interact. energy: 0.198
local terms energy: -27.772078
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -5.975
flat angles C4'-P-C4' energy: -5.479
flat angles P-C4'-P energy: -1.368
tors. eta vs tors. theta energy: -7.531
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: 1
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -85.151745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.151745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.151745 (E_RNA)
where:
Base-Base interactions energy: -64.155
where: short stacking energy: -26.104
Base-Backbone interact. energy: 0.202
local terms energy: -21.198743
where:
bonds (distance) C4'-P energy: -4.583
bonds (distance) P-C4' energy: -4.554
flat angles C4'-P-C4' energy: -3.196
flat angles P-C4'-P energy: -1.261
tors. eta vs tors. theta energy: -7.604
Dist. restrs. and SS energy: 0.000 (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: 27
Temperature: 0.900000
Total energy: -107.429261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.429261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.489980 (E_RNA)
where:
Base-Base interactions energy: -70.179
where: short stacking energy: -24.166
Base-Backbone interact. energy: -0.001
local terms energy: -37.309611
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -9.134
flat angles C4'-P-C4' energy: -8.563
flat angles P-C4'-P energy: -5.352
tors. eta vs tors. theta energy: -7.082
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -106.554515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.554515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.588020 (E_RNA)
where:
Base-Base interactions energy: -70.666
where: short stacking energy: -32.879
Base-Backbone interact. energy: -0.398
local terms energy: -35.523403
where:
bonds (distance) C4'-P energy: -6.847
bonds (distance) P-C4' energy: -8.538
flat angles C4'-P-C4' energy: -7.885
flat angles P-C4'-P energy: -5.237
tors. eta vs tors. theta energy: -7.017
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: 27
Temperature: 1.000000
Total energy: -108.215459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.215459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.256693 (E_RNA)
where:
Base-Base interactions energy: -70.255
where: short stacking energy: -29.375
Base-Backbone interact. energy: -0.192
local terms energy: -37.810419
where:
bonds (distance) C4'-P energy: -7.278
bonds (distance) P-C4' energy: -8.256
flat angles C4'-P-C4' energy: -7.319
flat angles P-C4'-P energy: -5.140
tors. eta vs tors. theta energy: -9.818
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: 6
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -105.021573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.021573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.074712 (E_RNA)
where:
Base-Base interactions energy: -70.680
where: short stacking energy: -29.572
Base-Backbone interact. energy: -0.031
local terms energy: -34.363096
where:
bonds (distance) C4'-P energy: -6.496
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -7.101
flat angles P-C4'-P energy: -4.783
tors. eta vs tors. theta energy: -8.657
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -101.062287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.062287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.066977 (E_RNA)
where:
Base-Base interactions energy: -66.616
where: short stacking energy: -21.811
Base-Backbone interact. energy: -0.154
local terms energy: -34.297079
where:
bonds (distance) C4'-P energy: -5.837
bonds (distance) P-C4' energy: -8.199
flat angles C4'-P-C4' energy: -6.526
flat angles P-C4'-P energy: -6.636
tors. eta vs tors. theta energy: -7.098
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -100.981795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.981795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.988075 (E_RNA)
where:
Base-Base interactions energy: -67.439
where: short stacking energy: -26.166
Base-Backbone interact. energy: -0.135
local terms energy: -33.413663
where:
bonds (distance) C4'-P energy: -6.992
bonds (distance) P-C4' energy: -9.330
flat angles C4'-P-C4' energy: -7.373
flat angles P-C4'-P energy: -4.281
tors. eta vs tors. theta energy: -5.437
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: 27
Temperature: 1.200000
Total energy: -97.528693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.528693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.543914 (E_RNA)
where:
Base-Base interactions energy: -62.788
where: short stacking energy: -30.103
Base-Backbone interact. energy: -0.632
local terms energy: -34.123888
where:
bonds (distance) C4'-P energy: -8.299
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -6.112
flat angles P-C4'-P energy: -3.407
tors. eta vs tors. theta energy: -7.178
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -95.056438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.056438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.195217 (E_RNA)
where:
Base-Base interactions energy: -66.501
where: short stacking energy: -28.435
Base-Backbone interact. energy: -0.361
local terms energy: -28.333357
where:
bonds (distance) C4'-P energy: -4.044
bonds (distance) P-C4' energy: -5.931
flat angles C4'-P-C4' energy: -7.846
flat angles P-C4'-P energy: -3.625
tors. eta vs tors. theta energy: -6.887
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: 9, replica: 10
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -92.977185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.977185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.032338 (E_RNA)
where:
Base-Base interactions energy: -58.656
where: short stacking energy: -21.935
Base-Backbone interact. energy: -0.944
local terms energy: -33.432293
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -7.288
flat angles C4'-P-C4' energy: -7.370
flat angles P-C4'-P energy: -7.036
tors. eta vs tors. theta energy: -4.259
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -95.015438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.015438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.130594 (E_RNA)
where:
Base-Base interactions energy: -60.895
where: short stacking energy: -17.124
Base-Backbone interact. energy: -0.742
local terms energy: -33.493664
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -7.298
flat angles C4'-P-C4' energy: -5.946
flat angles P-C4'-P energy: -6.459
tors. eta vs tors. theta energy: -5.706
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -113.860165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.860165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.893774 (E_RNA)
where:
Base-Base interactions energy: -76.906
where: short stacking energy: -31.265
Base-Backbone interact. energy: -0.499
local terms energy: -36.488911
where:
bonds (distance) C4'-P energy: -6.346
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.076
flat angles P-C4'-P energy: -5.940
tors. eta vs tors. theta energy: -7.036
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: 3
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -101.713114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.713114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.713114 (E_RNA)
where:
Base-Base interactions energy: -70.406
where: short stacking energy: -29.797
Base-Backbone interact. energy: -0.433
local terms energy: -30.874503
where:
bonds (distance) C4'-P energy: -6.491
bonds (distance) P-C4' energy: -8.314
flat angles C4'-P-C4' energy: -5.328
flat angles P-C4'-P energy: -5.731
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: 3, replica: 6
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -107.086340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.086340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.086340 (E_RNA)
where:
Base-Base interactions energy: -74.766
where: short stacking energy: -32.813
Base-Backbone interact. energy: -0.000
local terms energy: -32.319996
where:
bonds (distance) C4'-P energy: -4.462
bonds (distance) P-C4' energy: -8.044
flat angles C4'-P-C4' energy: -6.387
flat angles P-C4'-P energy: -5.696
tors. eta vs tors. theta energy: -7.730
Dist. restrs. and SS energy: 0.000 (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: 28
Temperature: 1.050000
Total energy: -100.112942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.112942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.114342 (E_RNA)
where:
Base-Base interactions energy: -63.809
where: short stacking energy: -24.692
Base-Backbone interact. energy: -1.254
local terms energy: -35.051967
where:
bonds (distance) C4'-P energy: -6.048
bonds (distance) P-C4' energy: -7.777
flat angles C4'-P-C4' energy: -8.439
flat angles P-C4'-P energy: -5.095
tors. eta vs tors. theta energy: -7.693
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -104.250908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.250908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.250908 (E_RNA)
where:
Base-Base interactions energy: -69.095
where: short stacking energy: -28.867
Base-Backbone interact. energy: -1.118
local terms energy: -34.037646
where:
bonds (distance) C4'-P energy: -7.662
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -7.900
flat angles P-C4'-P energy: -4.841
tors. eta vs tors. theta energy: -5.231
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: 9
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -98.832500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.832500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.857097 (E_RNA)
where:
Base-Base interactions energy: -64.110
where: short stacking energy: -24.621
Base-Backbone interact. energy: -2.464
local terms energy: -32.283410
where:
bonds (distance) C4'-P energy: -4.028
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -5.447
flat angles P-C4'-P energy: -7.211
tors. eta vs tors. theta energy: -6.503
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: 2
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -94.444754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.444754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.464787 (E_RNA)
where:
Base-Base interactions energy: -63.391
where: short stacking energy: -26.108
Base-Backbone interact. energy: -0.177
local terms energy: -30.896275
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -5.721
flat angles P-C4'-P energy: -4.521
tors. eta vs tors. theta energy: -4.116
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -97.194639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.194639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.526355 (E_RNA)
where:
Base-Base interactions energy: -63.187
where: short stacking energy: -27.710
Base-Backbone interact. energy: -0.401
local terms energy: -33.938414
where:
bonds (distance) C4'-P energy: -6.434
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -8.460
flat angles P-C4'-P energy: -2.021
tors. eta vs tors. theta energy: -7.897
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -99.100079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.100079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.100079 (E_RNA)
where:
Base-Base interactions energy: -63.493
where: short stacking energy: -24.792
Base-Backbone interact. energy: -1.322
local terms energy: -34.284965
where:
bonds (distance) C4'-P energy: -7.097
bonds (distance) P-C4' energy: -7.302
flat angles C4'-P-C4' energy: -7.187
flat angles P-C4'-P energy: -5.177
tors. eta vs tors. theta energy: -7.523
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: 10, replica: 10
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -93.961711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.961711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.971300 (E_RNA)
where:
Base-Base interactions energy: -63.294
where: short stacking energy: -21.907
Base-Backbone interact. energy: -0.825
local terms energy: -29.851961
where:
bonds (distance) C4'-P energy: -6.276
bonds (distance) P-C4' energy: -6.790
flat angles C4'-P-C4' energy: -8.261
flat angles P-C4'-P energy: -4.264
tors. eta vs tors. theta energy: -4.260
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -108.591993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.591993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.675679 (E_RNA)
where:
Base-Base interactions energy: -72.031
where: short stacking energy: -33.025
Base-Backbone interact. energy: -0.000
local terms energy: -36.644820
where:
bonds (distance) C4'-P energy: -7.523
bonds (distance) P-C4' energy: -8.808
flat angles C4'-P-C4' energy: -5.342
flat angles P-C4'-P energy: -4.907
tors. eta vs tors. theta energy: -10.064
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: 2, replica: 6
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -105.861233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.861233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.876488 (E_RNA)
where:
Base-Base interactions energy: -67.155
where: short stacking energy: -25.385
Base-Backbone interact. energy: -0.626
local terms energy: -38.095549
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -8.345
flat angles C4'-P-C4' energy: -7.330
flat angles P-C4'-P energy: -6.372
tors. eta vs tors. theta energy: -8.241
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: 3
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -100.630523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.630523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.853919 (E_RNA)
where:
Base-Base interactions energy: -69.365
where: short stacking energy: -30.185
Base-Backbone interact. energy: -0.010
local terms energy: -31.478473
where:
bonds (distance) C4'-P energy: -4.889
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -6.884
flat angles P-C4'-P energy: -5.069
tors. eta vs tors. theta energy: -5.999
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -107.252618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.252618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.267944 (E_RNA)
where:
Base-Base interactions energy: -73.334
where: short stacking energy: -30.932
Base-Backbone interact. energy: -0.495
local terms energy: -33.438809
where:
bonds (distance) C4'-P energy: -8.851
bonds (distance) P-C4' energy: -5.231
flat angles C4'-P-C4' energy: -7.351
flat angles P-C4'-P energy: -4.218
tors. eta vs tors. theta energy: -7.789
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -98.864380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.864380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.974170 (E_RNA)
where:
Base-Base interactions energy: -65.694
where: short stacking energy: -26.506
Base-Backbone interact. energy: -0.004
local terms energy: -33.276405
where:
bonds (distance) C4'-P energy: -8.084
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -7.461
flat angles P-C4'-P energy: -4.416
tors. eta vs tors. theta energy: -4.017
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: 6, replica: 9
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -97.415325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.415325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.421688 (E_RNA)
where:
Base-Base interactions energy: -65.871
where: short stacking energy: -28.266
Base-Backbone interact. energy: -0.243
local terms energy: -31.307653
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -7.992
flat angles C4'-P-C4' energy: -4.513
flat angles P-C4'-P energy: -6.500
tors. eta vs tors. theta energy: -4.306
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: 2
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -100.777049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.777049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.777049 (E_RNA)
where:
Base-Base interactions energy: -66.952
where: short stacking energy: -26.993
Base-Backbone interact. energy: -1.011
local terms energy: -32.814391
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -7.913
flat angles C4'-P-C4' energy: -2.412
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: -7.326
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -93.493591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.493591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.515671 (E_RNA)
where:
Base-Base interactions energy: -60.240
where: short stacking energy: -19.216
Base-Backbone interact. energy: -0.001
local terms energy: -33.274007
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.016
flat angles P-C4'-P energy: -3.766
tors. eta vs tors. theta energy: -5.202
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: 29
Temperature: 1.300000
Total energy: -94.125344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.125344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.180576 (E_RNA)
where:
Base-Base interactions energy: -65.770
where: short stacking energy: -25.994
Base-Backbone interact. energy: -0.584
local terms energy: -27.826595
where:
bonds (distance) C4'-P energy: -6.010
bonds (distance) P-C4' energy: -6.615
flat angles C4'-P-C4' energy: -7.968
flat angles P-C4'-P energy: -2.088
tors. eta vs tors. theta energy: -5.145
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -91.277226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.277226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.289025 (E_RNA)
where:
Base-Base interactions energy: -62.527
where: short stacking energy: -22.191
Base-Backbone interact. energy: -0.305
local terms energy: -28.456817
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -4.805
flat angles C4'-P-C4' energy: -6.090
flat angles P-C4'-P energy: -2.123
tors. eta vs tors. theta energy: -6.944
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -108.752202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.752202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.806988 (E_RNA)
where:
Base-Base interactions energy: -73.409
where: short stacking energy: -32.149
Base-Backbone interact. energy: -0.289
local terms energy: -35.108739
where:
bonds (distance) C4'-P energy: -6.648
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.635
flat angles P-C4'-P energy: -3.676
tors. eta vs tors. theta energy: -7.572
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -106.886436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.886436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.886436 (E_RNA)
where:
Base-Base interactions energy: -70.869
where: short stacking energy: -29.714
Base-Backbone interact. energy: -1.665
local terms energy: -34.352390
where:
bonds (distance) C4'-P energy: -5.878
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -5.804
flat angles P-C4'-P energy: -7.370
tors. eta vs tors. theta energy: -6.904
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -109.880717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.880717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.880717 (E_RNA)
where:
Base-Base interactions energy: -71.455
where: short stacking energy: -28.921
Base-Backbone interact. energy: -1.670
local terms energy: -36.755472
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -5.302
flat angles P-C4'-P energy: -6.032
tors. eta vs tors. theta energy: -8.278
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -106.915922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.915922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.915922 (E_RNA)
where:
Base-Base interactions energy: -66.419
where: short stacking energy: -28.230
Base-Backbone interact. energy: -0.297
local terms energy: -40.200381
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -8.622
flat angles P-C4'-P energy: -7.332
tors. eta vs tors. theta energy: -6.522
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: 5, replica: 9
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -100.029715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.029715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.081162 (E_RNA)
where:
Base-Base interactions energy: -67.208
where: short stacking energy: -29.923
Base-Backbone interact. energy: -0.015
local terms energy: -32.857567
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -5.243
flat angles P-C4'-P energy: -4.908
tors. eta vs tors. theta energy: -7.836
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -96.610026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.610026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.670323 (E_RNA)
where:
Base-Base interactions energy: -65.496
where: short stacking energy: -28.215
Base-Backbone interact. energy: -1.021
local terms energy: -30.153335
where:
bonds (distance) C4'-P energy: -4.591
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -3.750
flat angles P-C4'-P energy: -5.593
tors. eta vs tors. theta energy: -7.551
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: 2
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -95.239557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.239557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.263363 (E_RNA)
where:
Base-Base interactions energy: -63.421
where: short stacking energy: -27.173
Base-Backbone interact. energy: -0.004
local terms energy: -31.839124
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -7.466
flat angles C4'-P-C4' energy: -7.104
flat angles P-C4'-P energy: -2.693
tors. eta vs tors. theta energy: -5.779
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -97.135757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.135757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.300879 (E_RNA)
where:
Base-Base interactions energy: -63.598
where: short stacking energy: -27.659
Base-Backbone interact. energy: -1.465
local terms energy: -32.237293
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -2.102
flat angles P-C4'-P energy: -6.277
tors. eta vs tors. theta energy: -7.425
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -88.306092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.306092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.322908 (E_RNA)
where:
Base-Base interactions energy: -57.187
where: short stacking energy: -20.461
Base-Backbone interact. energy: -0.007
local terms energy: -31.129223
where:
bonds (distance) C4'-P energy: -5.328
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -5.415
flat angles P-C4'-P energy: -5.416
tors. eta vs tors. theta energy: -5.911
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -94.709764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.709764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.719611 (E_RNA)
where:
Base-Base interactions energy: -59.470
where: short stacking energy: -23.752
Base-Backbone interact. energy: -0.673
local terms energy: -34.577511
where:
bonds (distance) C4'-P energy: -8.279
bonds (distance) P-C4' energy: -7.622
flat angles C4'-P-C4' energy: -7.219
flat angles P-C4'-P energy: -4.808
tors. eta vs tors. theta energy: -6.650
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -110.430314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.430314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.468414 (E_RNA)
where:
Base-Base interactions energy: -71.937
where: short stacking energy: -28.860
Base-Backbone interact. energy: -1.429
local terms energy: -37.101881
where:
bonds (distance) C4'-P energy: -6.875
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -9.128
flat angles P-C4'-P energy: -5.707
tors. eta vs tors. theta energy: -6.783
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: 5
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -107.205428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.205428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.205428 (E_RNA)
where:
Base-Base interactions energy: -70.382
where: short stacking energy: -27.910
Base-Backbone interact. energy: -1.379
local terms energy: -35.444725
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.195
flat angles P-C4'-P energy: -6.398
tors. eta vs tors. theta energy: -6.725
Dist. restrs. and SS energy: 0.000 (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: 31
Temperature: 1.000000
Total energy: -103.219187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.219187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.232229 (E_RNA)
where:
Base-Base interactions energy: -70.098
where: short stacking energy: -25.622
Base-Backbone interact. energy: -0.097
local terms energy: -33.037184
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -6.370
flat angles P-C4'-P energy: -3.823
tors. eta vs tors. theta energy: -5.031
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: 31
Temperature: 1.050000
Total energy: -103.971362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.971362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.983612 (E_RNA)
where:
Base-Base interactions energy: -69.932
where: short stacking energy: -25.566
Base-Backbone interact. energy: -0.593
local terms energy: -33.458528
where:
bonds (distance) C4'-P energy: -4.074
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -7.248
flat angles P-C4'-P energy: -5.609
tors. eta vs tors. theta energy: -7.701
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: 3
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -100.648612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.648612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.669414 (E_RNA)
where:
Base-Base interactions energy: -67.302
where: short stacking energy: -27.476
Base-Backbone interact. energy: -0.997
local terms energy: -32.370709
where:
bonds (distance) C4'-P energy: -5.601
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -4.003
flat angles P-C4'-P energy: -6.085
tors. eta vs tors. theta energy: -7.595
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -98.300596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.300596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.339405 (E_RNA)
where:
Base-Base interactions energy: -63.661
where: short stacking energy: -29.204
Base-Backbone interact. energy: -0.011
local terms energy: -34.667544
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -7.799
flat angles C4'-P-C4' energy: -6.384
flat angles P-C4'-P energy: -6.941
tors. eta vs tors. theta energy: -6.010
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -91.911381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.911381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.929247 (E_RNA)
where:
Base-Base interactions energy: -59.349
where: short stacking energy: -19.356
Base-Backbone interact. energy: -0.000
local terms energy: -32.579849
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -6.947
flat angles C4'-P-C4' energy: -8.894
flat angles P-C4'-P energy: -4.811
tors. eta vs tors. theta energy: -4.634
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: 10
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -94.073649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.073649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.111213 (E_RNA)
where:
Base-Base interactions energy: -62.428
where: short stacking energy: -26.135
Base-Backbone interact. energy: -0.289
local terms energy: -31.394379
where:
bonds (distance) C4'-P energy: -7.555
bonds (distance) P-C4' energy: -5.790
flat angles C4'-P-C4' energy: -7.324
flat angles P-C4'-P energy: -4.146
tors. eta vs tors. theta energy: -6.579
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: 1
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -95.956452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.956452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.956452 (E_RNA)
where:
Base-Base interactions energy: -65.647
where: short stacking energy: -30.174
Base-Backbone interact. energy: -1.608
local terms energy: -28.701010
where:
bonds (distance) C4'-P energy: -6.975
bonds (distance) P-C4' energy: -6.622
flat angles C4'-P-C4' energy: -3.762
flat angles P-C4'-P energy: -4.516
tors. eta vs tors. theta energy: -6.827
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -90.952290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.952290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.031798 (E_RNA)
where:
Base-Base interactions energy: -59.170
where: short stacking energy: -23.048
Base-Backbone interact. energy: -0.078
local terms energy: -31.783821
where:
bonds (distance) C4'-P energy: -6.230
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.595
flat angles P-C4'-P energy: -0.874
tors. eta vs tors. theta energy: -7.740
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -112.023586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.023586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.023586 (E_RNA)
where:
Base-Base interactions energy: -72.643
where: short stacking energy: -29.247
Base-Backbone interact. energy: -1.366
local terms energy: -38.015196
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.247
flat angles C4'-P-C4' energy: -7.596
flat angles P-C4'-P energy: -4.890
tors. eta vs tors. theta energy: -8.548
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -106.027879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.027879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.027879 (E_RNA)
where:
Base-Base interactions energy: -66.796
where: short stacking energy: -28.207
Base-Backbone interact. energy: -0.777
local terms energy: -38.455012
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -9.134
flat angles C4'-P-C4' energy: -7.886
flat angles P-C4'-P energy: -6.686
tors. eta vs tors. theta energy: -6.825
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -107.472042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.472042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.472042 (E_RNA)
where:
Base-Base interactions energy: -71.482
where: short stacking energy: -28.075
Base-Backbone interact. energy: -0.003
local terms energy: -35.987435
where:
bonds (distance) C4'-P energy: -8.280
bonds (distance) P-C4' energy: -8.774
flat angles C4'-P-C4' energy: -6.616
flat angles P-C4'-P energy: -3.477
tors. eta vs tors. theta energy: -8.841
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -101.515805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.515805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.515805 (E_RNA)
where:
Base-Base interactions energy: -67.289
where: short stacking energy: -24.936
Base-Backbone interact. energy: -0.320
local terms energy: -33.906989
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -8.411
flat angles C4'-P-C4' energy: -6.994
flat angles P-C4'-P energy: -2.910
tors. eta vs tors. theta energy: -7.649
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -105.257726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.257726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.303366 (E_RNA)
where:
Base-Base interactions energy: -67.352
where: short stacking energy: -34.416
Base-Backbone interact. energy: -0.060
local terms energy: -37.891538
where:
bonds (distance) C4'-P energy: -6.620
bonds (distance) P-C4' energy: -9.546
flat angles C4'-P-C4' energy: -9.296
flat angles P-C4'-P energy: -5.733
tors. eta vs tors. theta energy: -6.697
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: 3
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -101.814403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.814403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.829720 (E_RNA)
where:
Base-Base interactions energy: -69.061
where: short stacking energy: -29.536
Base-Backbone interact. energy: -0.061
local terms energy: -32.708186
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -4.619
flat angles C4'-P-C4' energy: -8.585
flat angles P-C4'-P energy: -2.148
tors. eta vs tors. theta energy: -9.288
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: 32
Temperature: 1.200000
Total energy: -96.376945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.376945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.422589 (E_RNA)
where:
Base-Base interactions energy: -62.080
where: short stacking energy: -26.119
Base-Backbone interact. energy: -0.816
local terms energy: -33.526880
where:
bonds (distance) C4'-P energy: -7.124
bonds (distance) P-C4' energy: -6.858
flat angles C4'-P-C4' energy: -7.052
flat angles P-C4'-P energy: -4.587
tors. eta vs tors. theta energy: -7.905
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -97.168809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.168809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.190404 (E_RNA)
where:
Base-Base interactions energy: -67.947
where: short stacking energy: -29.569
Base-Backbone interact. energy: -0.069
local terms energy: -29.174517
where:
bonds (distance) C4'-P energy: -3.800
bonds (distance) P-C4' energy: -5.861
flat angles C4'-P-C4' energy: -8.504
flat angles P-C4'-P energy: -3.131
tors. eta vs tors. theta energy: -7.878
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: 32
Temperature: 1.300000
Total energy: -90.826839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.826839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.886203 (E_RNA)
where:
Base-Base interactions energy: -59.336
where: short stacking energy: -23.389
Base-Backbone interact. energy: -0.299
local terms energy: -31.251238
where:
bonds (distance) C4'-P energy: -8.086
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -6.342
flat angles P-C4'-P energy: -2.809
tors. eta vs tors. theta energy: -6.065
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -86.953933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.953933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.175628 (E_RNA)
where:
Base-Base interactions energy: -53.866
where: short stacking energy: -18.355
Base-Backbone interact. energy: -0.685
local terms energy: -32.624302
where:
bonds (distance) C4'-P energy: -7.320
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -4.012
flat angles P-C4'-P energy: -5.245
tors. eta vs tors. theta energy: -6.731
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -110.047334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.047334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.047334 (E_RNA)
where:
Base-Base interactions energy: -75.213
where: short stacking energy: -31.040
Base-Backbone interact. energy: -0.162
local terms energy: -34.672167
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -9.073
flat angles C4'-P-C4' energy: -4.912
flat angles P-C4'-P energy: -5.493
tors. eta vs tors. theta energy: -6.575
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -105.371295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.371295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.409685 (E_RNA)
where:
Base-Base interactions energy: -74.051
where: short stacking energy: -29.954
Base-Backbone interact. energy: -0.000
local terms energy: -31.358768
where:
bonds (distance) C4'-P energy: -7.091
bonds (distance) P-C4' energy: -6.963
flat angles C4'-P-C4' energy: -6.509
flat angles P-C4'-P energy: -2.509
tors. eta vs tors. theta energy: -8.287
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -103.091417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.091417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.109291 (E_RNA)
where:
Base-Base interactions energy: -70.850
where: short stacking energy: -29.827
Base-Backbone interact. energy: -0.688
local terms energy: -31.571535
where:
bonds (distance) C4'-P energy: -5.940
bonds (distance) P-C4' energy: -8.274
flat angles C4'-P-C4' energy: -6.104
flat angles P-C4'-P energy: -5.102
tors. eta vs tors. theta energy: -6.151
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -101.337821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.337821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.363289 (E_RNA)
where:
Base-Base interactions energy: -67.831
where: short stacking energy: -28.727
Base-Backbone interact. energy: -0.161
local terms energy: -33.371608
where:
bonds (distance) C4'-P energy: -8.076
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -7.554
flat angles P-C4'-P energy: -3.155
tors. eta vs tors. theta energy: -7.064
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: 7
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -98.826515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.826515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.917354 (E_RNA)
where:
Base-Base interactions energy: -67.222
where: short stacking energy: -29.028
Base-Backbone interact. energy: -1.293
local terms energy: -30.402004
where:
bonds (distance) C4'-P energy: -6.362
bonds (distance) P-C4' energy: -8.573
flat angles C4'-P-C4' energy: -4.906
flat angles P-C4'-P energy: -4.044
tors. eta vs tors. theta energy: -6.516
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -101.462843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.462843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.482223 (E_RNA)
where:
Base-Base interactions energy: -66.012
where: short stacking energy: -31.757
Base-Backbone interact. energy: -1.333
local terms energy: -34.136549
where:
bonds (distance) C4'-P energy: -5.075
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.666
flat angles P-C4'-P energy: -4.100
tors. eta vs tors. theta energy: -8.236
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -102.592015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.592015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.592015 (E_RNA)
where:
Base-Base interactions energy: -70.109
where: short stacking energy: -30.255
Base-Backbone interact. energy: -0.193
local terms energy: -32.290461
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -7.696
flat angles C4'-P-C4' energy: -5.830
flat angles P-C4'-P energy: -4.511
tors. eta vs tors. theta energy: -6.203
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -96.922719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.922719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.972035 (E_RNA)
where:
Base-Base interactions energy: -63.815
where: short stacking energy: -27.066
Base-Backbone interact. energy: -0.705
local terms energy: -32.452273
where:
bonds (distance) C4'-P energy: -4.873
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -5.707
flat angles P-C4'-P energy: -4.591
tors. eta vs tors. theta energy: -8.902
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: 8
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -90.579492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.579492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.832418 (E_RNA)
where:
Base-Base interactions energy: -53.833
where: short stacking energy: -19.703
Base-Backbone interact. energy: -1.037
local terms energy: -35.962742
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -8.832
flat angles P-C4'-P energy: -5.013
tors. eta vs tors. theta energy: -5.590
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -99.432552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.432552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.517772 (E_RNA)
where:
Base-Base interactions energy: -64.524
where: short stacking energy: -24.935
Base-Backbone interact. energy: -1.160
local terms energy: -33.833825
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -6.908
flat angles P-C4'-P energy: -3.901
tors. eta vs tors. theta energy: -8.277
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -108.466540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.466540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.534033 (E_RNA)
where:
Base-Base interactions energy: -74.306
where: short stacking energy: -29.993
Base-Backbone interact. energy: -0.106
local terms energy: -34.121249
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -6.578
flat angles C4'-P-C4' energy: -6.839
flat angles P-C4'-P energy: -6.207
tors. eta vs tors. theta energy: -7.024
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -105.487194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.487194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.553537 (E_RNA)
where:
Base-Base interactions energy: -70.399
where: short stacking energy: -30.652
Base-Backbone interact. energy: -1.496
local terms energy: -33.658999
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -5.199
flat angles P-C4'-P energy: -5.595
tors. eta vs tors. theta energy: -6.143
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: 3, replica: 6
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -102.167588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.167588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.167588 (E_RNA)
where:
Base-Base interactions energy: -67.349
where: short stacking energy: -25.872
Base-Backbone interact. energy: -0.011
local terms energy: -34.807638
where:
bonds (distance) C4'-P energy: -9.053
bonds (distance) P-C4' energy: -7.780
flat angles C4'-P-C4' energy: -8.279
flat angles P-C4'-P energy: -3.535
tors. eta vs tors. theta energy: -6.161
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -103.015348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.015348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.015348 (E_RNA)
where:
Base-Base interactions energy: -66.681
where: short stacking energy: -26.619
Base-Backbone interact. energy: -0.682
local terms energy: -35.652727
where:
bonds (distance) C4'-P energy: -6.230
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -7.763
flat angles P-C4'-P energy: -4.818
tors. eta vs tors. theta energy: -8.434
Dist. restrs. and SS energy: 0.000 (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: 34
Temperature: 1.100000
Total energy: -101.490544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.490544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.636125 (E_RNA)
where:
Base-Base interactions energy: -65.138
where: short stacking energy: -25.657
Base-Backbone interact. energy: -0.858
local terms energy: -35.639958
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -7.521
flat angles C4'-P-C4' energy: -6.560
flat angles P-C4'-P energy: -6.749
tors. eta vs tors. theta energy: -7.072
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: 6, replica: 3
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -105.204292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.204292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.204292 (E_RNA)
where:
Base-Base interactions energy: -68.523
where: short stacking energy: -30.475
Base-Backbone interact. energy: -0.007
local terms energy: -36.675262
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -8.393
flat angles P-C4'-P energy: -6.711
tors. eta vs tors. theta energy: -5.860
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: 7, replica: 4
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -100.172483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.172483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.176056 (E_RNA)
where:
Base-Base interactions energy: -69.019
where: short stacking energy: -27.780
Base-Backbone interact. energy: -0.127
local terms energy: -31.030019
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -6.132
flat angles C4'-P-C4' energy: -5.248
flat angles P-C4'-P energy: -5.008
tors. eta vs tors. theta energy: -6.656
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -94.967019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.967019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.967019 (E_RNA)
where:
Base-Base interactions energy: -61.339
where: short stacking energy: -22.985
Base-Backbone interact. energy: -0.021
local terms energy: -33.607044
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -6.369
flat angles P-C4'-P energy: -4.176
tors. eta vs tors. theta energy: -6.319
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: 9, replica: 1
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -94.728932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.728932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.728932 (E_RNA)
where:
Base-Base interactions energy: -65.695
where: short stacking energy: -25.191
Base-Backbone interact. energy: -0.029
local terms energy: -29.005122
where:
bonds (distance) C4'-P energy: -5.328
bonds (distance) P-C4' energy: -3.306
flat angles C4'-P-C4' energy: -7.292
flat angles P-C4'-P energy: -6.291
tors. eta vs tors. theta energy: -6.788
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -99.568833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.568833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.583122 (E_RNA)
where:
Base-Base interactions energy: -66.772
where: short stacking energy: -24.632
Base-Backbone interact. energy: -0.089
local terms energy: -32.722164
where:
bonds (distance) C4'-P energy: -3.519
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -7.631
flat angles P-C4'-P energy: -4.766
tors. eta vs tors. theta energy: -7.490
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: 9
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -110.824297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.824297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.852528 (E_RNA)
where:
Base-Base interactions energy: -73.007
where: short stacking energy: -29.680
Base-Backbone interact. energy: -0.958
local terms energy: -36.887580
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.414
flat angles C4'-P-C4' energy: -7.146
flat angles P-C4'-P energy: -4.828
tors. eta vs tors. theta energy: -7.872
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -108.433020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.433020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.534118 (E_RNA)
where:
Base-Base interactions energy: -71.557
where: short stacking energy: -29.848
Base-Backbone interact. energy: -1.466
local terms energy: -35.510807
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -5.595
flat angles P-C4'-P energy: -4.529
tors. eta vs tors. theta energy: -7.900
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -104.456235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.456235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.456235 (E_RNA)
where:
Base-Base interactions energy: -70.317
where: short stacking energy: -26.583
Base-Backbone interact. energy: -1.827
local terms energy: -32.312434
where:
bonds (distance) C4'-P energy: -6.300
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -4.501
flat angles P-C4'-P energy: -5.340
tors. eta vs tors. theta energy: -6.589
Dist. restrs. and SS energy: 0.000 (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: 35
Temperature: 1.050000
Total energy: -105.271116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.271116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.285637 (E_RNA)
where:
Base-Base interactions energy: -69.787
where: short stacking energy: -29.630
Base-Backbone interact. energy: -0.309
local terms energy: -35.190466
where:
bonds (distance) C4'-P energy: -5.298
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -7.400
flat angles P-C4'-P energy: -6.853
tors. eta vs tors. theta energy: -6.738
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: 2
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -103.672714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.672714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.672714 (E_RNA)
where:
Base-Base interactions energy: -66.304
where: short stacking energy: -25.766
Base-Backbone interact. energy: -0.037
local terms energy: -37.331715
where:
bonds (distance) C4'-P energy: -7.915
bonds (distance) P-C4' energy: -8.345
flat angles C4'-P-C4' energy: -7.990
flat angles P-C4'-P energy: -4.695
tors. eta vs tors. theta energy: -8.386
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -98.535467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.535467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.535467 (E_RNA)
where:
Base-Base interactions energy: -61.808
where: short stacking energy: -21.895
Base-Backbone interact. energy: -0.673
local terms energy: -36.053978
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -6.871
flat angles C4'-P-C4' energy: -9.032
flat angles P-C4'-P energy: -4.426
tors. eta vs tors. theta energy: -7.206
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -98.177955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.177955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.420771 (E_RNA)
where:
Base-Base interactions energy: -66.465
where: short stacking energy: -25.047
Base-Backbone interact. energy: -0.002
local terms energy: -31.954296
where:
bonds (distance) C4'-P energy: -7.579
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -6.406
flat angles P-C4'-P energy: -3.556
tors. eta vs tors. theta energy: -6.459
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -94.851685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.851685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.914639 (E_RNA)
where:
Base-Base interactions energy: -64.602
where: short stacking energy: -29.921
Base-Backbone interact. energy: -1.376
local terms energy: -28.936163
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -4.483
flat angles C4'-P-C4' energy: -2.950
flat angles P-C4'-P energy: -6.137
tors. eta vs tors. theta energy: -8.127
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: 35
Temperature: 1.300000
Total energy: -92.611469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.611469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.660796 (E_RNA)
where:
Base-Base interactions energy: -61.245
where: short stacking energy: -28.982
Base-Backbone interact. energy: -0.398
local terms energy: -31.017683
where:
bonds (distance) C4'-P energy: -7.170
bonds (distance) P-C4' energy: -7.925
flat angles C4'-P-C4' energy: -8.589
flat angles P-C4'-P energy: -1.332
tors. eta vs tors. theta energy: -6.001
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: 10, replica: 8
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -98.241876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.241876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.244461 (E_RNA)
where:
Base-Base interactions energy: -63.240
where: short stacking energy: -28.213
Base-Backbone interact. energy: -0.005
local terms energy: -35.000190
where:
bonds (distance) C4'-P energy: -6.806
bonds (distance) P-C4' energy: -8.805
flat angles C4'-P-C4' energy: -8.074
flat angles P-C4'-P energy: -4.841
tors. eta vs tors. theta energy: -6.474
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: 6
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -107.758683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.758683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.818518 (E_RNA)
where:
Base-Base interactions energy: -69.292
where: short stacking energy: -28.703
Base-Backbone interact. energy: -0.022
local terms energy: -38.504184
where:
bonds (distance) C4'-P energy: -8.672
bonds (distance) P-C4' energy: -8.805
flat angles C4'-P-C4' energy: -9.138
flat angles P-C4'-P energy: -2.690
tors. eta vs tors. theta energy: -9.199
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -106.946869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.946869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.146874 (E_RNA)
where:
Base-Base interactions energy: -73.290
where: short stacking energy: -30.413
Base-Backbone interact. energy: -0.001
local terms energy: -33.856402
where:
bonds (distance) C4'-P energy: -7.241
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -6.402
flat angles P-C4'-P energy: -4.030
tors. eta vs tors. theta energy: -7.762
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: 3, replica: 7
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -103.047098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.047098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.086846 (E_RNA)
where:
Base-Base interactions energy: -68.984
where: short stacking energy: -26.741
Base-Backbone interact. energy: -0.303
local terms energy: -33.800105
where:
bonds (distance) C4'-P energy: -7.059
bonds (distance) P-C4' energy: -7.171
flat angles C4'-P-C4' energy: -8.224
flat angles P-C4'-P energy: -4.976
tors. eta vs tors. theta energy: -6.370
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -105.626571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.626571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.626571 (E_RNA)
where:
Base-Base interactions energy: -70.551
where: short stacking energy: -26.320
Base-Backbone interact. energy: -0.523
local terms energy: -34.553029
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -6.318
flat angles C4'-P-C4' energy: -6.728
flat angles P-C4'-P energy: -5.595
tors. eta vs tors. theta energy: -7.934
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -105.440838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.440838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.440838 (E_RNA)
where:
Base-Base interactions energy: -67.647
where: short stacking energy: -28.223
Base-Backbone interact. energy: -0.365
local terms energy: -37.429589
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -7.148
flat angles P-C4'-P energy: -5.348
tors. eta vs tors. theta energy: -7.708
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -93.364311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.364311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.382702 (E_RNA)
where:
Base-Base interactions energy: -59.950
where: short stacking energy: -23.387
Base-Backbone interact. energy: -0.100
local terms energy: -33.332513
where:
bonds (distance) C4'-P energy: -6.338
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -6.933
flat angles P-C4'-P energy: -7.013
tors. eta vs tors. theta energy: -3.954
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -102.508797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.508797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.791564 (E_RNA)
where:
Base-Base interactions energy: -68.756
where: short stacking energy: -29.971
Base-Backbone interact. energy: -0.159
local terms energy: -33.875921
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -4.750
flat angles P-C4'-P energy: -3.235
tors. eta vs tors. theta energy: -9.264
Dist. restrs. and SS energy: 0.283 (S_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: 36
Temperature: 1.250000
Total energy: -96.551606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.551606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.551606 (E_RNA)
where:
Base-Base interactions energy: -62.229
where: short stacking energy: -27.313
Base-Backbone interact. energy: -0.036
local terms energy: -34.287242
where:
bonds (distance) C4'-P energy: -7.488
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -7.298
flat angles P-C4'-P energy: -4.804
tors. eta vs tors. theta energy: -5.116
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -94.439571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.439571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.439571 (E_RNA)
where:
Base-Base interactions energy: -64.611
where: short stacking energy: -25.781
Base-Backbone interact. energy: -0.096
local terms energy: -29.732704
where:
bonds (distance) C4'-P energy: -6.537
bonds (distance) P-C4' energy: -7.321
flat angles C4'-P-C4' energy: -4.297
flat angles P-C4'-P energy: -4.955
tors. eta vs tors. theta energy: -6.623
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -90.795860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.795860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.865327 (E_RNA)
where:
Base-Base interactions energy: -63.409
where: short stacking energy: -27.273
Base-Backbone interact. energy: -0.050
local terms energy: -27.405923
where:
bonds (distance) C4'-P energy: -1.656
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -6.344
flat angles P-C4'-P energy: -3.580
tors. eta vs tors. theta energy: -7.023
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -107.340249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.340249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.605932 (E_RNA)
where:
Base-Base interactions energy: -70.653
where: short stacking energy: -28.812
Base-Backbone interact. energy: -0.050
local terms energy: -36.903248
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -7.422
flat angles P-C4'-P energy: -2.591
tors. eta vs tors. theta energy: -9.342
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: 2, replica: 7
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -110.169033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.169033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.183029 (E_RNA)
where:
Base-Base interactions energy: -74.225
where: short stacking energy: -30.830
Base-Backbone interact. energy: -0.132
local terms energy: -35.825907
where:
bonds (distance) C4'-P energy: -6.773
bonds (distance) P-C4' energy: -7.625
flat angles C4'-P-C4' energy: -7.203
flat angles P-C4'-P energy: -6.160
tors. eta vs tors. theta energy: -8.065
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -105.603711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.603711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.608663 (E_RNA)
where:
Base-Base interactions energy: -69.707
where: short stacking energy: -29.838
Base-Backbone interact. energy: -0.001
local terms energy: -35.900382
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -8.348
flat angles C4'-P-C4' energy: -7.179
flat angles P-C4'-P energy: -4.268
tors. eta vs tors. theta energy: -7.424
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -98.236394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.236394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.246553 (E_RNA)
where:
Base-Base interactions energy: -63.936
where: short stacking energy: -26.354
Base-Backbone interact. energy: -0.161
local terms energy: -34.149598
where:
bonds (distance) C4'-P energy: -7.145
bonds (distance) P-C4' energy: -7.563
flat angles C4'-P-C4' energy: -8.253
flat angles P-C4'-P energy: -5.416
tors. eta vs tors. theta energy: -5.773
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -101.197006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.197006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.279034 (E_RNA)
where:
Base-Base interactions energy: -65.876
where: short stacking energy: -26.156
Base-Backbone interact. energy: -1.647
local terms energy: -33.756364
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -5.674
flat angles C4'-P-C4' energy: -8.280
flat angles P-C4'-P energy: -6.585
tors. eta vs tors. theta energy: -5.344
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: 10
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -98.521986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.521986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.539248 (E_RNA)
where:
Base-Base interactions energy: -64.541
where: short stacking energy: -28.011
Base-Backbone interact. energy: -0.376
local terms energy: -33.622681
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -7.110
flat angles C4'-P-C4' energy: -7.171
flat angles P-C4'-P energy: -4.163
tors. eta vs tors. theta energy: -6.489
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: 2
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -98.809720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.809720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.809720 (E_RNA)
where:
Base-Base interactions energy: -67.406
where: short stacking energy: -26.830
Base-Backbone interact. energy: -0.001
local terms energy: -31.402782
where:
bonds (distance) C4'-P energy: -3.912
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -7.197
flat angles P-C4'-P energy: -3.889
tors. eta vs tors. theta energy: -8.427
Dist. restrs. and SS energy: 0.000 (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: 37
Temperature: 1.250000
Total energy: -98.853603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.853603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.930209 (E_RNA)
where:
Base-Base interactions energy: -64.795
where: short stacking energy: -25.574
Base-Backbone interact. energy: -0.544
local terms energy: -33.590455
where:
bonds (distance) C4'-P energy: -5.398
bonds (distance) P-C4' energy: -7.868
flat angles C4'-P-C4' energy: -7.210
flat angles P-C4'-P energy: -3.545
tors. eta vs tors. theta energy: -9.570
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -97.225272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.225272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.225272 (E_RNA)
where:
Base-Base interactions energy: -66.711
where: short stacking energy: -26.573
Base-Backbone interact. energy: -0.712
local terms energy: -29.802585
where:
bonds (distance) C4'-P energy: -4.033
bonds (distance) P-C4' energy: -6.731
flat angles C4'-P-C4' energy: -7.493
flat angles P-C4'-P energy: -4.011
tors. eta vs tors. theta energy: -7.535
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -92.997967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.997967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.004655 (E_RNA)
where:
Base-Base interactions energy: -64.878
where: short stacking energy: -25.310
Base-Backbone interact. energy: -0.361
local terms energy: -27.765505
where:
bonds (distance) C4'-P energy: -6.346
bonds (distance) P-C4' energy: -6.583
flat angles C4'-P-C4' energy: -5.384
flat angles P-C4'-P energy: -6.294
tors. eta vs tors. theta energy: -3.158
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: 38
Temperature: 0.900000
Total energy: -109.938001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.938001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.952054 (E_RNA)
where:
Base-Base interactions energy: -69.518
where: short stacking energy: -26.439
Base-Backbone interact. energy: -1.496
local terms energy: -38.937793
where:
bonds (distance) C4'-P energy: -7.286
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -7.024
flat angles P-C4'-P energy: -6.576
tors. eta vs tors. theta energy: -9.383
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -107.446835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.446835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.459282 (E_RNA)
where:
Base-Base interactions energy: -69.193
where: short stacking energy: -25.558
Base-Backbone interact. energy: -1.888
local terms energy: -36.377404
where:
bonds (distance) C4'-P energy: -5.440
bonds (distance) P-C4' energy: -9.119
flat angles C4'-P-C4' energy: -7.478
flat angles P-C4'-P energy: -7.368
tors. eta vs tors. theta energy: -6.973
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -104.078007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.078007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.113159 (E_RNA)
where:
Base-Base interactions energy: -67.803
where: short stacking energy: -30.441
Base-Backbone interact. energy: -0.026
local terms energy: -36.283946
where:
bonds (distance) C4'-P energy: -6.956
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -5.815
flat angles P-C4'-P energy: -6.413
tors. eta vs tors. theta energy: -7.977
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: 4
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -108.206440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.206440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.206440 (E_RNA)
where:
Base-Base interactions energy: -72.244
where: short stacking energy: -28.839
Base-Backbone interact. energy: -1.130
local terms energy: -34.832414
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -7.269
flat angles P-C4'-P energy: -3.154
tors. eta vs tors. theta energy: -5.904
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -102.389988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.389988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.512706 (E_RNA)
where:
Base-Base interactions energy: -66.030
where: short stacking energy: -25.736
Base-Backbone interact. energy: -0.635
local terms energy: -35.848382
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -7.935
flat angles C4'-P-C4' energy: -5.684
flat angles P-C4'-P energy: -6.308
tors. eta vs tors. theta energy: -7.969
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: 6, replica: 5
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -103.387756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.387756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.387756 (E_RNA)
where:
Base-Base interactions energy: -71.364
where: short stacking energy: -32.010
Base-Backbone interact. energy: -0.351
local terms energy: -31.671865
where:
bonds (distance) C4'-P energy: -5.844
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -5.767
flat angles P-C4'-P energy: -5.771
tors. eta vs tors. theta energy: -6.079
Dist. restrs. and SS energy: 0.000 (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: 38
Temperature: 1.200000
Total energy: -95.338029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.338029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.344215 (E_RNA)
where:
Base-Base interactions energy: -67.599
where: short stacking energy: -26.116
Base-Backbone interact. energy: -0.360
local terms energy: -27.384675
where:
bonds (distance) C4'-P energy: -6.205
bonds (distance) P-C4' energy: -6.787
flat angles C4'-P-C4' energy: -5.699
flat angles P-C4'-P energy: -2.624
tors. eta vs tors. theta energy: -6.069
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: 2
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -91.563093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.563093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.640622 (E_RNA)
where:
Base-Base interactions energy: -60.948
where: short stacking energy: -24.162
Base-Backbone interact. energy: 0.687
local terms energy: -31.380020
where:
bonds (distance) C4'-P energy: -7.170
bonds (distance) P-C4' energy: -7.830
flat angles C4'-P-C4' energy: -5.581
flat angles P-C4'-P energy: -4.450
tors. eta vs tors. theta energy: -6.349
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: 1
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -94.581533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.581533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.909022 (E_RNA)
where:
Base-Base interactions energy: -58.029
where: short stacking energy: -23.661
Base-Backbone interact. energy: -1.026
local terms energy: -35.853743
where:
bonds (distance) C4'-P energy: -8.727
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -5.211
flat angles P-C4'-P energy: -6.351
tors. eta vs tors. theta energy: -6.929
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -92.289728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.289728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.315771 (E_RNA)
where:
Base-Base interactions energy: -62.065
where: short stacking energy: -25.759
Base-Backbone interact. energy: -0.025
local terms energy: -30.225717
where:
bonds (distance) C4'-P energy: -6.400
bonds (distance) P-C4' energy: -6.199
flat angles C4'-P-C4' energy: -7.365
flat angles P-C4'-P energy: -6.641
tors. eta vs tors. theta energy: -3.620
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: 7
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -110.078858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.078858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.112231 (E_RNA)
where:
Base-Base interactions energy: -70.777
where: short stacking energy: -29.421
Base-Backbone interact. energy: -1.930
local terms energy: -37.405465
where:
bonds (distance) C4'-P energy: -8.094
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -6.013
flat angles P-C4'-P energy: -6.041
tors. eta vs tors. theta energy: -8.590
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -104.374493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.374493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.409142 (E_RNA)
where:
Base-Base interactions energy: -72.146
where: short stacking energy: -29.667
Base-Backbone interact. energy: -0.376
local terms energy: -31.887607
where:
bonds (distance) C4'-P energy: -6.061
bonds (distance) P-C4' energy: -7.830
flat angles C4'-P-C4' energy: -8.220
flat angles P-C4'-P energy: -4.387
tors. eta vs tors. theta energy: -5.390
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -103.015995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.015995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.015995 (E_RNA)
where:
Base-Base interactions energy: -64.468
where: short stacking energy: -29.690
Base-Backbone interact. energy: -0.019
local terms energy: -38.528396
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -8.619
flat angles C4'-P-C4' energy: -8.912
flat angles P-C4'-P energy: -6.164
tors. eta vs tors. theta energy: -6.836
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -105.465117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.465117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.465117 (E_RNA)
where:
Base-Base interactions energy: -67.785
where: short stacking energy: -26.880
Base-Backbone interact. energy: -0.399
local terms energy: -37.281472
where:
bonds (distance) C4'-P energy: -7.390
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -8.427
flat angles P-C4'-P energy: -4.532
tors. eta vs tors. theta energy: -7.376
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -97.045525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.045525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.112266 (E_RNA)
where:
Base-Base interactions energy: -65.740
where: short stacking energy: -30.061
Base-Backbone interact. energy: -0.394
local terms energy: -30.978318
where:
bonds (distance) C4'-P energy: -5.341
bonds (distance) P-C4' energy: -6.981
flat angles C4'-P-C4' energy: -7.897
flat angles P-C4'-P energy: -2.931
tors. eta vs tors. theta energy: -7.829
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -99.623237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.623237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.741244 (E_RNA)
where:
Base-Base interactions energy: -68.020
where: short stacking energy: -28.050
Base-Backbone interact. energy: 0.687
local terms energy: -32.408514
where:
bonds (distance) C4'-P energy: -4.951
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -7.970
flat angles P-C4'-P energy: -4.250
tors. eta vs tors. theta energy: -6.372
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -100.568468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.568468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.572155 (E_RNA)
where:
Base-Base interactions energy: -66.267
where: short stacking energy: -27.116
Base-Backbone interact. energy: -0.910
local terms energy: -33.395144
where:
bonds (distance) C4'-P energy: -6.818
bonds (distance) P-C4' energy: -8.521
flat angles C4'-P-C4' energy: -6.736
flat angles P-C4'-P energy: -4.955
tors. eta vs tors. theta energy: -6.367
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -95.400057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.400057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.438085 (E_RNA)
where:
Base-Base interactions energy: -61.271
where: short stacking energy: -23.290
Base-Backbone interact. energy: -0.998
local terms energy: -33.169579
where:
bonds (distance) C4'-P energy: -8.665
bonds (distance) P-C4' energy: -3.706
flat angles C4'-P-C4' energy: -7.076
flat angles P-C4'-P energy: -6.561
tors. eta vs tors. theta energy: -7.162
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: 2
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -91.112349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.112349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.132972 (E_RNA)
where:
Base-Base interactions energy: -57.757
where: short stacking energy: -22.999
Base-Backbone interact. energy: -0.379
local terms energy: -32.997084
where:
bonds (distance) C4'-P energy: -4.950
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -7.176
flat angles P-C4'-P energy: -5.298
tors. eta vs tors. theta energy: -7.290
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -95.814275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.814275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.843175 (E_RNA)
where:
Base-Base interactions energy: -68.343
where: short stacking energy: -30.760
Base-Backbone interact. energy: -0.801
local terms energy: -26.699487
where:
bonds (distance) C4'-P energy: -1.109
bonds (distance) P-C4' energy: -7.265
flat angles C4'-P-C4' energy: -7.715
flat angles P-C4'-P energy: -4.573
tors. eta vs tors. theta energy: -6.038
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: 7
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -108.732784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.732784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.735017 (E_RNA)
where:
Base-Base interactions energy: -74.014
where: short stacking energy: -29.016
Base-Backbone interact. energy: -0.718
local terms energy: -34.003104
where:
bonds (distance) C4'-P energy: -6.541
bonds (distance) P-C4' energy: -7.799
flat angles C4'-P-C4' energy: -7.508
flat angles P-C4'-P energy: -5.155
tors. eta vs tors. theta energy: -6.999
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -106.145376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.145376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.145833 (E_RNA)
where:
Base-Base interactions energy: -71.156
where: short stacking energy: -29.971
Base-Backbone interact. energy: -0.002
local terms energy: -34.988070
where:
bonds (distance) C4'-P energy: -7.753
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -5.692
flat angles P-C4'-P energy: -5.353
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: 3, replica: 9
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -99.652102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.652102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.720222 (E_RNA)
where:
Base-Base interactions energy: -68.013
where: short stacking energy: -34.003
Base-Backbone interact. energy: -0.049
local terms energy: -31.658362
where:
bonds (distance) C4'-P energy: -5.500
bonds (distance) P-C4' energy: -7.245
flat angles C4'-P-C4' energy: -7.462
flat angles P-C4'-P energy: -3.833
tors. eta vs tors. theta energy: -7.618
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -102.688221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.688221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.693411 (E_RNA)
where:
Base-Base interactions energy: -70.442
where: short stacking energy: -30.156
Base-Backbone interact. energy: -0.565
local terms energy: -31.686846
where:
bonds (distance) C4'-P energy: -6.098
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -4.276
flat angles P-C4'-P energy: -6.286
tors. eta vs tors. theta energy: -6.387
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: 8
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -100.330612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.330612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.351217 (E_RNA)
where:
Base-Base interactions energy: -68.586
where: short stacking energy: -29.072
Base-Backbone interact. energy: -0.748
local terms energy: -31.017300
where:
bonds (distance) C4'-P energy: -7.852
bonds (distance) P-C4' energy: -6.814
flat angles C4'-P-C4' energy: -3.505
flat angles P-C4'-P energy: -3.636
tors. eta vs tors. theta energy: -9.210
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -100.429883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.429883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.461171 (E_RNA)
where:
Base-Base interactions energy: -71.691
where: short stacking energy: -28.353
Base-Backbone interact. energy: -0.352
local terms energy: -28.417696
where:
bonds (distance) C4'-P energy: -6.934
bonds (distance) P-C4' energy: -5.303
flat angles C4'-P-C4' energy: -5.272
flat angles P-C4'-P energy: -3.236
tors. eta vs tors. theta energy: -7.674
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: 7, replica: 1
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -98.251507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.251507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.492439 (E_RNA)
where:
Base-Base interactions energy: -70.214
where: short stacking energy: -34.468
Base-Backbone interact. energy: -0.000
local terms energy: -28.278467
where:
bonds (distance) C4'-P energy: -6.901
bonds (distance) P-C4' energy: -2.991
flat angles C4'-P-C4' energy: -5.151
flat angles P-C4'-P energy: -5.817
tors. eta vs tors. theta energy: -7.418
Dist. restrs. and SS energy: 0.241 (S_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: -93.507566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.507566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.529508 (E_RNA)
where:
Base-Base interactions energy: -59.643
where: short stacking energy: -27.098
Base-Backbone interact. energy: -0.569
local terms energy: -33.317800
where:
bonds (distance) C4'-P energy: -5.236
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -7.218
flat angles P-C4'-P energy: -4.413
tors. eta vs tors. theta energy: -7.560
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -97.508452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.508452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.520254 (E_RNA)
where:
Base-Base interactions energy: -60.714
where: short stacking energy: -25.949
Base-Backbone interact. energy: -0.331
local terms energy: -36.474982
where:
bonds (distance) C4'-P energy: -7.175
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -7.565
flat angles P-C4'-P energy: -6.073
tors. eta vs tors. theta energy: -7.491
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -90.670315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.670315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.783966 (E_RNA)
where:
Base-Base interactions energy: -58.476
where: short stacking energy: -20.752
Base-Backbone interact. energy: -0.224
local terms energy: -32.083882
where:
bonds (distance) C4'-P energy: -6.421
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -6.848
flat angles P-C4'-P energy: -3.751
tors. eta vs tors. theta energy: -6.241
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -107.622004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.622004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.622004 (E_RNA)
where:
Base-Base interactions energy: -68.519
where: short stacking energy: -30.357
Base-Backbone interact. energy: -0.000
local terms energy: -39.102892
where:
bonds (distance) C4'-P energy: -9.161
bonds (distance) P-C4' energy: -7.174
flat angles C4'-P-C4' energy: -8.165
flat angles P-C4'-P energy: -5.717
tors. eta vs tors. theta energy: -8.886
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: 2, replica: 9
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -105.497582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.497582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.497582 (E_RNA)
where:
Base-Base interactions energy: -71.156
where: short stacking energy: -29.994
Base-Backbone interact. energy: -0.247
local terms energy: -34.094698
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -6.379
flat angles C4'-P-C4' energy: -4.198
flat angles P-C4'-P energy: -6.250
tors. eta vs tors. theta energy: -8.570
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -104.725672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.725672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.746612 (E_RNA)
where:
Base-Base interactions energy: -71.140
where: short stacking energy: -30.722
Base-Backbone interact. energy: -0.799
local terms energy: -32.808208
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.368
flat angles P-C4'-P energy: -1.764
tors. eta vs tors. theta energy: -6.024
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -105.175303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.175303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.222206 (E_RNA)
where:
Base-Base interactions energy: -68.659
where: short stacking energy: -29.698
Base-Backbone interact. energy: -0.978
local terms energy: -35.585119
where:
bonds (distance) C4'-P energy: -6.827
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -5.955
flat angles P-C4'-P energy: -6.167
tors. eta vs tors. theta energy: -7.549
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -103.807730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.807730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.849224 (E_RNA)
where:
Base-Base interactions energy: -71.636
where: short stacking energy: -28.569
Base-Backbone interact. energy: -0.948
local terms energy: -31.265356
where:
bonds (distance) C4'-P energy: -5.407
bonds (distance) P-C4' energy: -6.260
flat angles C4'-P-C4' energy: -5.856
flat angles P-C4'-P energy: -6.794
tors. eta vs tors. theta energy: -6.949
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: 4
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -92.588440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.588440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.591582 (E_RNA)
where:
Base-Base interactions energy: -61.817
where: short stacking energy: -25.159
Base-Backbone interact. energy: -0.003
local terms energy: -30.772019
where:
bonds (distance) C4'-P energy: -6.751
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -6.021
flat angles P-C4'-P energy: -3.106
tors. eta vs tors. theta energy: -5.804
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -97.805603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.805603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.859818 (E_RNA)
where:
Base-Base interactions energy: -65.543
where: short stacking energy: -24.247
Base-Backbone interact. energy: -0.290
local terms energy: -32.026393
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -6.229
flat angles C4'-P-C4' energy: -7.304
flat angles P-C4'-P energy: -4.967
tors. eta vs tors. theta energy: -6.455
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: 2
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -91.668750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.668750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.770047 (E_RNA)
where:
Base-Base interactions energy: -58.623
where: short stacking energy: -21.467
Base-Backbone interact. energy: -0.001
local terms energy: -33.145652
where:
bonds (distance) C4'-P energy: -6.252
bonds (distance) P-C4' energy: -8.590
flat angles C4'-P-C4' energy: -7.563
flat angles P-C4'-P energy: -3.916
tors. eta vs tors. theta energy: -6.824
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -92.872834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.872834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.931209 (E_RNA)
where:
Base-Base interactions energy: -60.474
where: short stacking energy: -25.327
Base-Backbone interact. energy: -0.839
local terms energy: -31.617384
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -6.389
flat angles C4'-P-C4' energy: -8.314
flat angles P-C4'-P energy: -2.719
tors. eta vs tors. theta energy: -6.483
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -94.806299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.806299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.841505 (E_RNA)
where:
Base-Base interactions energy: -61.871
where: short stacking energy: -26.213
Base-Backbone interact. energy: -0.118
local terms energy: -32.852632
where:
bonds (distance) C4'-P energy: -6.979
bonds (distance) P-C4' energy: -6.710
flat angles C4'-P-C4' energy: -6.212
flat angles P-C4'-P energy: -5.945
tors. eta vs tors. theta energy: -7.008
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -108.285961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.285961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.339348 (E_RNA)
where:
Base-Base interactions energy: -70.529
where: short stacking energy: -29.202
Base-Backbone interact. energy: -0.554
local terms energy: -37.256156
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -7.663
flat angles P-C4'-P energy: -5.101
tors. eta vs tors. theta energy: -7.279
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -107.853684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.853684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.901172 (E_RNA)
where:
Base-Base interactions energy: -67.990
where: short stacking energy: -27.579
Base-Backbone interact. energy: -1.057
local terms energy: -38.854349
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -9.116
flat angles C4'-P-C4' energy: -7.009
flat angles P-C4'-P energy: -4.787
tors. eta vs tors. theta energy: -9.386
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -107.229485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.229485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.229485 (E_RNA)
where:
Base-Base interactions energy: -66.801
where: short stacking energy: -28.417
Base-Backbone interact. energy: -0.558
local terms energy: -39.870734
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -4.984
flat angles P-C4'-P energy: -7.516
tors. eta vs tors. theta energy: -9.926
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: 6
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -105.868189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.868189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.028753 (E_RNA)
where:
Base-Base interactions energy: -69.118
where: short stacking energy: -30.665
Base-Backbone interact. energy: -0.010
local terms energy: -36.901087
where:
bonds (distance) C4'-P energy: -7.845
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -7.199
flat angles P-C4'-P energy: -4.887
tors. eta vs tors. theta energy: -8.093
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -99.954069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.954069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.079816 (E_RNA)
where:
Base-Base interactions energy: -66.827
where: short stacking energy: -30.362
Base-Backbone interact. energy: -0.000
local terms energy: -33.252304
where:
bonds (distance) C4'-P energy: -4.285
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -7.625
flat angles P-C4'-P energy: -5.388
tors. eta vs tors. theta energy: -6.628
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -100.869146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.869146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.978870 (E_RNA)
where:
Base-Base interactions energy: -65.506
where: short stacking energy: -26.240
Base-Backbone interact. energy: -0.779
local terms energy: -34.694103
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -8.204
flat angles C4'-P-C4' energy: -7.494
flat angles P-C4'-P energy: -4.873
tors. eta vs tors. theta energy: -6.944
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -93.692431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.692431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.692990 (E_RNA)
where:
Base-Base interactions energy: -69.751
where: short stacking energy: -26.756
Base-Backbone interact. energy: -0.042
local terms energy: -23.899567
where:
bonds (distance) C4'-P energy: -4.173
bonds (distance) P-C4' energy: -6.847
flat angles C4'-P-C4' energy: -7.122
flat angles P-C4'-P energy: 2.091
tors. eta vs tors. theta energy: -7.848
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -94.303772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.303772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.303772 (E_RNA)
where:
Base-Base interactions energy: -64.941
where: short stacking energy: -21.910
Base-Backbone interact. energy: -0.669
local terms energy: -28.693648
where:
bonds (distance) C4'-P energy: -5.936
bonds (distance) P-C4' energy: -8.010
flat angles C4'-P-C4' energy: -3.694
flat angles P-C4'-P energy: -4.946
tors. eta vs tors. theta energy: -6.108
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: 9, replica: 3
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -95.943961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.943961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.975730 (E_RNA)
where:
Base-Base interactions energy: -59.215
where: short stacking energy: -24.128
Base-Backbone interact. energy: -0.894
local terms energy: -35.867154
where:
bonds (distance) C4'-P energy: -8.743
bonds (distance) P-C4' energy: -8.630
flat angles C4'-P-C4' energy: -6.453
flat angles P-C4'-P energy: -6.213
tors. eta vs tors. theta energy: -5.828
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -97.669040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.669040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.678022 (E_RNA)
where:
Base-Base interactions energy: -63.890
where: short stacking energy: -23.780
Base-Backbone interact. energy: -0.132
local terms energy: -33.656035
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -6.876
flat angles C4'-P-C4' energy: -8.335
flat angles P-C4'-P energy: -4.251
tors. eta vs tors. theta energy: -5.799
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: 9
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -107.648391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.648391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.658416 (E_RNA)
where:
Base-Base interactions energy: -70.355
where: short stacking energy: -32.255
Base-Backbone interact. energy: -1.628
local terms energy: -35.675246
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -7.886
flat angles P-C4'-P energy: -2.980
tors. eta vs tors. theta energy: -7.860
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: 8
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -109.141139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.141139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.141139 (E_RNA)
where:
Base-Base interactions energy: -71.158
where: short stacking energy: -30.708
Base-Backbone interact. energy: -1.509
local terms energy: -36.473560
where:
bonds (distance) C4'-P energy: -8.299
bonds (distance) P-C4' energy: -6.452
flat angles C4'-P-C4' energy: -7.916
flat angles P-C4'-P energy: -6.429
tors. eta vs tors. theta energy: -7.377
Dist. restrs. and SS energy: -0.000 (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: 43
Temperature: 1.000000
Total energy: -109.237506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.237506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.239131 (E_RNA)
where:
Base-Base interactions energy: -72.025
where: short stacking energy: -28.674
Base-Backbone interact. energy: -1.189
local terms energy: -36.025622
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -8.454
flat angles C4'-P-C4' energy: -5.050
flat angles P-C4'-P energy: -4.899
tors. eta vs tors. theta energy: -9.637
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -107.001840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.001840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.041066 (E_RNA)
where:
Base-Base interactions energy: -68.554
where: short stacking energy: -28.023
Base-Backbone interact. energy: -0.463
local terms energy: -38.024015
where:
bonds (distance) C4'-P energy: -6.168
bonds (distance) P-C4' energy: -8.386
flat angles C4'-P-C4' energy: -8.275
flat angles P-C4'-P energy: -6.488
tors. eta vs tors. theta energy: -8.707
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -104.445117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.445117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.445117 (E_RNA)
where:
Base-Base interactions energy: -66.751
where: short stacking energy: -29.923
Base-Backbone interact. energy: -0.486
local terms energy: -37.208664
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -9.563
flat angles C4'-P-C4' energy: -6.111
flat angles P-C4'-P energy: -7.431
tors. eta vs tors. theta energy: -6.230
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -96.804723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.804723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.833779 (E_RNA)
where:
Base-Base interactions energy: -62.613
where: short stacking energy: -21.369
Base-Backbone interact. energy: -0.102
local terms energy: -34.119187
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.123
flat angles P-C4'-P energy: -6.598
tors. eta vs tors. theta energy: -4.421
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: 10
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -97.050486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.050486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.142971 (E_RNA)
where:
Base-Base interactions energy: -65.143
where: short stacking energy: -31.875
Base-Backbone interact. energy: -0.290
local terms energy: -31.709770
where:
bonds (distance) C4'-P energy: -6.889
bonds (distance) P-C4' energy: -5.073
flat angles C4'-P-C4' energy: -7.816
flat angles P-C4'-P energy: -5.094
tors. eta vs tors. theta energy: -6.838
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -96.879960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.879960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.937604 (E_RNA)
where:
Base-Base interactions energy: -66.273
where: short stacking energy: -21.409
Base-Backbone interact. energy: -1.216
local terms energy: -29.448324
where:
bonds (distance) C4'-P energy: -6.877
bonds (distance) P-C4' energy: -6.410
flat angles C4'-P-C4' energy: -3.193
flat angles P-C4'-P energy: -5.250
tors. eta vs tors. theta energy: -7.719
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: 3
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -88.861867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.861867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.883445 (E_RNA)
where:
Base-Base interactions energy: -58.737
where: short stacking energy: -20.901
Base-Backbone interact. energy: -0.006
local terms energy: -30.139760
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -6.971
flat angles C4'-P-C4' energy: -5.443
flat angles P-C4'-P energy: -4.632
tors. eta vs tors. theta energy: -5.799
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -89.481733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.481733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.557837 (E_RNA)
where:
Base-Base interactions energy: -59.068
where: short stacking energy: -22.951
Base-Backbone interact. energy: -0.977
local terms energy: -29.512520
where:
bonds (distance) C4'-P energy: -6.230
bonds (distance) P-C4' energy: -4.481
flat angles C4'-P-C4' energy: -6.598
flat angles P-C4'-P energy: -5.784
tors. eta vs tors. theta energy: -6.420
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: 8
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -108.352990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.352990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.352997 (E_RNA)
where:
Base-Base interactions energy: -71.536
where: short stacking energy: -27.942
Base-Backbone interact. energy: -0.730
local terms energy: -36.087029
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -7.104
flat angles C4'-P-C4' energy: -6.394
flat angles P-C4'-P energy: -7.357
tors. eta vs tors. theta energy: -6.714
Dist. restrs. and SS energy: 0.000 (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: 44
Temperature: 0.950000
Total energy: -106.128249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.128249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.128249 (E_RNA)
where:
Base-Base interactions energy: -69.156
where: short stacking energy: -25.244
Base-Backbone interact. energy: -0.686
local terms energy: -36.285541
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.253
flat angles C4'-P-C4' energy: -7.838
flat angles P-C4'-P energy: -5.868
tors. eta vs tors. theta energy: -5.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -104.469004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.469004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.560381 (E_RNA)
where:
Base-Base interactions energy: -69.893
where: short stacking energy: -27.505
Base-Backbone interact. energy: -0.112
local terms energy: -34.555356
where:
bonds (distance) C4'-P energy: -7.236
bonds (distance) P-C4' energy: -8.672
flat angles C4'-P-C4' energy: -8.140
flat angles P-C4'-P energy: -2.352
tors. eta vs tors. theta energy: -8.155
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: 4
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -103.237650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.237650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.237650 (E_RNA)
where:
Base-Base interactions energy: -67.354
where: short stacking energy: -28.674
Base-Backbone interact. energy: -0.001
local terms energy: -35.883311
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -6.057
flat angles P-C4'-P energy: -6.555
tors. eta vs tors. theta energy: -6.851
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -106.413703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.413703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.413703 (E_RNA)
where:
Base-Base interactions energy: -68.326
where: short stacking energy: -32.383
Base-Backbone interact. energy: -0.004
local terms energy: -38.084175
where:
bonds (distance) C4'-P energy: -6.416
bonds (distance) P-C4' energy: -7.628
flat angles C4'-P-C4' energy: -7.601
flat angles P-C4'-P energy: -6.322
tors. eta vs tors. theta energy: -10.116
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -97.351561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.351561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.438947 (E_RNA)
where:
Base-Base interactions energy: -64.150
where: short stacking energy: -28.643
Base-Backbone interact. energy: -0.299
local terms energy: -32.989282
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -4.851
flat angles C4'-P-C4' energy: -8.344
flat angles P-C4'-P energy: -6.098
tors. eta vs tors. theta energy: -6.713
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -99.393566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.393566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.428333 (E_RNA)
where:
Base-Base interactions energy: -65.721
where: short stacking energy: -25.926
Base-Backbone interact. energy: -0.297
local terms energy: -33.409912
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -8.011
flat angles C4'-P-C4' energy: -4.648
flat angles P-C4'-P energy: -5.747
tors. eta vs tors. theta energy: -6.857
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -92.775704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.775704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.817355 (E_RNA)
where:
Base-Base interactions energy: -66.265
where: short stacking energy: -28.473
Base-Backbone interact. energy: 0.999
local terms energy: -27.551769
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -1.487
flat angles C4'-P-C4' energy: -6.815
flat angles P-C4'-P energy: -6.026
tors. eta vs tors. theta energy: -5.396
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: 5
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -98.365119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.365119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.368308 (E_RNA)
where:
Base-Base interactions energy: -62.357
where: short stacking energy: -27.836
Base-Backbone interact. energy: -0.003
local terms energy: -36.009202
where:
bonds (distance) C4'-P energy: -6.123
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -6.943
flat angles P-C4'-P energy: -5.698
tors. eta vs tors. theta energy: -8.380
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: 44
Temperature: 1.350000
Total energy: -93.495106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.495106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.803679 (E_RNA)
where:
Base-Base interactions energy: -60.184
where: short stacking energy: -25.499
Base-Backbone interact. energy: -0.026
local terms energy: -33.593735
where:
bonds (distance) C4'-P energy: -8.727
bonds (distance) P-C4' energy: -7.544
flat angles C4'-P-C4' energy: -5.183
flat angles P-C4'-P energy: -5.018
tors. eta vs tors. theta energy: -7.121
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: 1, replica: 8
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -109.172479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.172479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.172479 (E_RNA)
where:
Base-Base interactions energy: -75.625
where: short stacking energy: -30.398
Base-Backbone interact. energy: -0.000
local terms energy: -33.547181
where:
bonds (distance) C4'-P energy: -6.131
bonds (distance) P-C4' energy: -8.178
flat angles C4'-P-C4' energy: -7.105
flat angles P-C4'-P energy: -3.319
tors. eta vs tors. theta energy: -8.813
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: 2, replica: 7
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -103.267295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.267295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.267295 (E_RNA)
where:
Base-Base interactions energy: -69.134
where: short stacking energy: -30.140
Base-Backbone interact. energy: -1.337
local terms energy: -32.796360
where:
bonds (distance) C4'-P energy: -5.129
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.124
flat angles P-C4'-P energy: -5.682
tors. eta vs tors. theta energy: -7.486
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: 9
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -94.696848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.696848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.030118 (E_RNA)
where:
Base-Base interactions energy: -64.724
where: short stacking energy: -25.783
Base-Backbone interact. energy: -0.699
local terms energy: -29.606541
where:
bonds (distance) C4'-P energy: -8.234
bonds (distance) P-C4' energy: -3.923
flat angles C4'-P-C4' energy: -8.126
flat angles P-C4'-P energy: -5.910
tors. eta vs tors. theta energy: -3.413
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: 4, replica: 2
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -103.912411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.912411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.014865 (E_RNA)
where:
Base-Base interactions energy: -68.166
where: short stacking energy: -26.029
Base-Backbone interact. energy: -0.000
local terms energy: -35.848498
where:
bonds (distance) C4'-P energy: -7.547
bonds (distance) P-C4' energy: -7.858
flat angles C4'-P-C4' energy: -7.841
flat angles P-C4'-P energy: -3.982
tors. eta vs tors. theta energy: -8.620
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -96.594650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.594650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.605906 (E_RNA)
where:
Base-Base interactions energy: -67.703
where: short stacking energy: -28.855
Base-Backbone interact. energy: -0.068
local terms energy: -28.835112
where:
bonds (distance) C4'-P energy: -4.712
bonds (distance) P-C4' energy: -7.065
flat angles C4'-P-C4' energy: -4.130
flat angles P-C4'-P energy: -4.346
tors. eta vs tors. theta energy: -8.582
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -98.224736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.224736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.442447 (E_RNA)
where:
Base-Base interactions energy: -66.204
where: short stacking energy: -28.255
Base-Backbone interact. energy: -0.529
local terms energy: -31.709593
where:
bonds (distance) C4'-P energy: -7.330
bonds (distance) P-C4' energy: -6.157
flat angles C4'-P-C4' energy: -5.115
flat angles P-C4'-P energy: -6.180
tors. eta vs tors. theta energy: -6.928
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -97.960693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.960693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.014225 (E_RNA)
where:
Base-Base interactions energy: -72.190
where: short stacking energy: -29.882
Base-Backbone interact. energy: -0.472
local terms energy: -25.351611
where:
bonds (distance) C4'-P energy: -4.628
bonds (distance) P-C4' energy: -5.784
flat angles C4'-P-C4' energy: -3.570
flat angles P-C4'-P energy: -2.355
tors. eta vs tors. theta energy: -9.015
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: 5
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -90.401990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.401990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.602543 (E_RNA)
where:
Base-Base interactions energy: -64.927
where: short stacking energy: -26.923
Base-Backbone interact. energy: -0.003
local terms energy: -25.672090
where:
bonds (distance) C4'-P energy: -6.545
bonds (distance) P-C4' energy: -4.855
flat angles C4'-P-C4' energy: -5.477
flat angles P-C4'-P energy: -2.894
tors. eta vs tors. theta energy: -5.900
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -94.773303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.773303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.867140 (E_RNA)
where:
Base-Base interactions energy: -62.410
where: short stacking energy: -23.034
Base-Backbone interact. energy: 0.467
local terms energy: -32.924212
where:
bonds (distance) C4'-P energy: -5.920
bonds (distance) P-C4' energy: -7.971
flat angles C4'-P-C4' energy: -7.646
flat angles P-C4'-P energy: -5.958
tors. eta vs tors. theta energy: -5.429
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -92.944082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.944082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.983185 (E_RNA)
where:
Base-Base interactions energy: -62.746
where: short stacking energy: -26.287
Base-Backbone interact. energy: -0.253
local terms energy: -29.985042
where:
bonds (distance) C4'-P energy: -6.256
bonds (distance) P-C4' energy: -8.072
flat angles C4'-P-C4' energy: -6.002
flat angles P-C4'-P energy: -3.924
tors. eta vs tors. theta energy: -5.730
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: 46
Temperature: 0.900000
Total energy: -107.093419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.093419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.093419 (E_RNA)
where:
Base-Base interactions energy: -69.379
where: short stacking energy: -30.053
Base-Backbone interact. energy: -0.417
local terms energy: -37.297289
where:
bonds (distance) C4'-P energy: -5.001
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -8.706
flat angles P-C4'-P energy: -5.113
tors. eta vs tors. theta energy: -9.620
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: 2, replica: 7
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -108.132915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.132915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.153937 (E_RNA)
where:
Base-Base interactions energy: -72.764
where: short stacking energy: -30.218
Base-Backbone interact. energy: 0.362
local terms energy: -35.751958
where:
bonds (distance) C4'-P energy: -7.668
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.079
flat angles P-C4'-P energy: -4.588
tors. eta vs tors. theta energy: -7.784
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -107.237762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.237762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.245573 (E_RNA)
where:
Base-Base interactions energy: -71.955
where: short stacking energy: -31.136
Base-Backbone interact. energy: 0.620
local terms energy: -35.910332
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -4.607
flat angles P-C4'-P energy: -5.270
tors. eta vs tors. theta energy: -8.077
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -99.960456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.960456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.960456 (E_RNA)
where:
Base-Base interactions energy: -65.972
where: short stacking energy: -25.522
Base-Backbone interact. energy: -0.386
local terms energy: -33.602784
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -7.534
flat angles P-C4'-P energy: -4.121
tors. eta vs tors. theta energy: -5.076
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -101.136523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.136523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.136523 (E_RNA)
where:
Base-Base interactions energy: -66.752
where: short stacking energy: -29.768
Base-Backbone interact. energy: -1.149
local terms energy: -33.235674
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -5.846
flat angles P-C4'-P energy: -2.219
tors. eta vs tors. theta energy: -7.886
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: 6, replica: 4
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -99.817243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.817243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.871426 (E_RNA)
where:
Base-Base interactions energy: -69.351
where: short stacking energy: -30.473
Base-Backbone interact. energy: -0.285
local terms energy: -30.235435
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.502
flat angles C4'-P-C4' energy: -7.738
flat angles P-C4'-P energy: -2.655
tors. eta vs tors. theta energy: -4.540
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -99.699867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.699867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.699867 (E_RNA)
where:
Base-Base interactions energy: -68.178
where: short stacking energy: -25.802
Base-Backbone interact. energy: -0.106
local terms energy: -31.415502
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -9.108
flat angles C4'-P-C4' energy: -5.401
flat angles P-C4'-P energy: -4.448
tors. eta vs tors. theta energy: -4.303
Dist. restrs. and SS energy: 0.000 (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: 46
Temperature: 1.250000
Total energy: -91.763332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.763332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.781160 (E_RNA)
where:
Base-Base interactions energy: -60.345
where: short stacking energy: -19.918
Base-Backbone interact. energy: -0.116
local terms energy: -31.319569
where:
bonds (distance) C4'-P energy: -4.607
bonds (distance) P-C4' energy: -8.799
flat angles C4'-P-C4' energy: -7.050
flat angles P-C4'-P energy: -4.638
tors. eta vs tors. theta energy: -6.226
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -87.605453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.605453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.862239 (E_RNA)
where:
Base-Base interactions energy: -56.403
where: short stacking energy: -22.798
Base-Backbone interact. energy: -0.339
local terms energy: -31.119828
where:
bonds (distance) C4'-P energy: -5.912
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.740
flat angles P-C4'-P energy: -3.903
tors. eta vs tors. theta energy: -4.984
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -94.252803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.252803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.373616 (E_RNA)
where:
Base-Base interactions energy: -62.131
where: short stacking energy: -25.343
Base-Backbone interact. energy: -0.509
local terms energy: -31.733787
where:
bonds (distance) C4'-P energy: -6.280
bonds (distance) P-C4' energy: -6.438
flat angles C4'-P-C4' energy: -9.270
flat angles P-C4'-P energy: -2.800
tors. eta vs tors. theta energy: -6.945
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -109.264186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.264186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.264186 (E_RNA)
where:
Base-Base interactions energy: -73.656
where: short stacking energy: -30.282
Base-Backbone interact. energy: -1.387
local terms energy: -34.221723
where:
bonds (distance) C4'-P energy: -8.283
bonds (distance) P-C4' energy: -6.262
flat angles C4'-P-C4' energy: -5.457
flat angles P-C4'-P energy: -5.424
tors. eta vs tors. theta energy: -8.795
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: 2, replica: 9
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -107.943029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.943029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.943029 (E_RNA)
where:
Base-Base interactions energy: -71.662
where: short stacking energy: -34.004
Base-Backbone interact. energy: -0.001
local terms energy: -36.279415
where:
bonds (distance) C4'-P energy: -7.369
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.394
flat angles P-C4'-P energy: -6.776
tors. eta vs tors. theta energy: -6.159
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -107.712194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.712194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.712194 (E_RNA)
where:
Base-Base interactions energy: -68.997
where: short stacking energy: -31.224
Base-Backbone interact. energy: -0.373
local terms energy: -38.342842
where:
bonds (distance) C4'-P energy: -7.330
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -8.339
flat angles P-C4'-P energy: -5.105
tors. eta vs tors. theta energy: -8.702
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -105.038621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.038621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.075877 (E_RNA)
where:
Base-Base interactions energy: -69.821
where: short stacking energy: -31.776
Base-Backbone interact. energy: -0.035
local terms energy: -35.219927
where:
bonds (distance) C4'-P energy: -6.645
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -7.081
flat angles P-C4'-P energy: -6.602
tors. eta vs tors. theta energy: -6.517
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -101.402261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.402261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.511295 (E_RNA)
where:
Base-Base interactions energy: -67.184
where: short stacking energy: -28.321
Base-Backbone interact. energy: -1.252
local terms energy: -33.075639
where:
bonds (distance) C4'-P energy: -7.754
bonds (distance) P-C4' energy: -6.849
flat angles C4'-P-C4' energy: -6.461
flat angles P-C4'-P energy: -4.785
tors. eta vs tors. theta energy: -7.227
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -98.577393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.577393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.577393 (E_RNA)
where:
Base-Base interactions energy: -70.662
where: short stacking energy: -29.609
Base-Backbone interact. energy: -0.285
local terms energy: -27.630348
where:
bonds (distance) C4'-P energy: -4.852
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -4.981
flat angles P-C4'-P energy: -3.352
tors. eta vs tors. theta energy: -7.091
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -99.410667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.410667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.428510 (E_RNA)
where:
Base-Base interactions energy: -67.362
where: short stacking energy: -27.127
Base-Backbone interact. energy: -0.699
local terms energy: -31.367996
where:
bonds (distance) C4'-P energy: -7.108
bonds (distance) P-C4' energy: -7.463
flat angles C4'-P-C4' energy: -6.488
flat angles P-C4'-P energy: -2.774
tors. eta vs tors. theta energy: -7.535
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -100.813255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.813255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.860102 (E_RNA)
where:
Base-Base interactions energy: -67.366
where: short stacking energy: -30.356
Base-Backbone interact. energy: -0.007
local terms energy: -33.487432
where:
bonds (distance) C4'-P energy: -5.564
bonds (distance) P-C4' energy: -6.956
flat angles C4'-P-C4' energy: -7.888
flat angles P-C4'-P energy: -3.776
tors. eta vs tors. theta energy: -9.303
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: 47
Temperature: 1.300000
Total energy: -92.653591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.653591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.744321 (E_RNA)
where:
Base-Base interactions energy: -58.898
where: short stacking energy: -21.069
Base-Backbone interact. energy: -0.870
local terms energy: -32.975781
where:
bonds (distance) C4'-P energy: -7.282
bonds (distance) P-C4' energy: -7.030
flat angles C4'-P-C4' energy: -6.304
flat angles P-C4'-P energy: -8.068
tors. eta vs tors. theta energy: -4.291
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -90.050831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.050831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.050831 (E_RNA)
where:
Base-Base interactions energy: -60.708
where: short stacking energy: -23.443
Base-Backbone interact. energy: -0.099
local terms energy: -29.243477
where:
bonds (distance) C4'-P energy: -6.790
bonds (distance) P-C4' energy: -7.820
flat angles C4'-P-C4' energy: -3.517
flat angles P-C4'-P energy: -5.953
tors. eta vs tors. theta energy: -5.164
Dist. restrs. and SS energy: 0.000 (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: 48
Temperature: 0.900000
Total energy: -108.238857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.238857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.239502 (E_RNA)
where:
Base-Base interactions energy: -68.577
where: short stacking energy: -29.573
Base-Backbone interact. energy: -0.867
local terms energy: -38.795694
where:
bonds (distance) C4'-P energy: -8.167
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -6.659
flat angles P-C4'-P energy: -6.379
tors. eta vs tors. theta energy: -8.933
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -107.360382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.360382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.360382 (E_RNA)
where:
Base-Base interactions energy: -69.591
where: short stacking energy: -26.735
Base-Backbone interact. energy: -1.285
local terms energy: -36.485077
where:
bonds (distance) C4'-P energy: -5.270
bonds (distance) P-C4' energy: -8.615
flat angles C4'-P-C4' energy: -8.394
flat angles P-C4'-P energy: -4.832
tors. eta vs tors. theta energy: -9.374
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -103.959254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.959254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.055077 (E_RNA)
where:
Base-Base interactions energy: -65.506
where: short stacking energy: -27.661
Base-Backbone interact. energy: -1.437
local terms energy: -37.112270
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.635
flat angles P-C4'-P energy: -3.748
tors. eta vs tors. theta energy: -8.071
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -102.914515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.914515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.927134 (E_RNA)
where:
Base-Base interactions energy: -63.680
where: short stacking energy: -29.151
Base-Backbone interact. energy: -0.009
local terms energy: -39.238144
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -7.998
flat angles P-C4'-P energy: -5.319
tors. eta vs tors. theta energy: -8.847
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -101.381280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.381280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.444303 (E_RNA)
where:
Base-Base interactions energy: -62.863
where: short stacking energy: -30.101
Base-Backbone interact. energy: -0.314
local terms energy: -38.267272
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.861
flat angles P-C4'-P energy: -7.264
tors. eta vs tors. theta energy: -5.572
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -101.907389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.907389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.907389 (E_RNA)
where:
Base-Base interactions energy: -68.831
where: short stacking energy: -26.863
Base-Backbone interact. energy: -0.261
local terms energy: -32.815185
where:
bonds (distance) C4'-P energy: -5.584
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -6.184
flat angles P-C4'-P energy: -6.988
tors. eta vs tors. theta energy: -5.655
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -94.922755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.922755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.922755 (E_RNA)
where:
Base-Base interactions energy: -65.040
where: short stacking energy: -26.298
Base-Backbone interact. energy: -0.715
local terms energy: -29.167695
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -6.551
flat angles C4'-P-C4' energy: -8.430
flat angles P-C4'-P energy: -2.234
tors. eta vs tors. theta energy: -4.187
Dist. restrs. and SS energy: 0.000 (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: 48
Temperature: 1.250000
Total energy: -96.967713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.967713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.001867 (E_RNA)
where:
Base-Base interactions energy: -58.106
where: short stacking energy: -27.233
Base-Backbone interact. energy: -0.511
local terms energy: -38.385448
where:
bonds (distance) C4'-P energy: -6.060
bonds (distance) P-C4' energy: -9.563
flat angles C4'-P-C4' energy: -9.176
flat angles P-C4'-P energy: -5.379
tors. eta vs tors. theta energy: -8.207
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: 6
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -100.152880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.152880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.177762 (E_RNA)
where:
Base-Base interactions energy: -66.696
where: short stacking energy: -26.031
Base-Backbone interact. energy: -0.001
local terms energy: -33.481276
where:
bonds (distance) C4'-P energy: -6.309
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -7.547
flat angles P-C4'-P energy: -5.652
tors. eta vs tors. theta energy: -4.908
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -90.094172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.094172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.094172 (E_RNA)
where:
Base-Base interactions energy: -64.665
where: short stacking energy: -23.824
Base-Backbone interact. energy: -0.256
local terms energy: -25.172789
where:
bonds (distance) C4'-P energy: -5.096
bonds (distance) P-C4' energy: -5.026
flat angles C4'-P-C4' energy: -6.635
flat angles P-C4'-P energy: -5.204
tors. eta vs tors. theta energy: -3.212
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: 1, replica: 9
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -110.158310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.158310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.158310 (E_RNA)
where:
Base-Base interactions energy: -74.280
where: short stacking energy: -29.350
Base-Backbone interact. energy: -0.904
local terms energy: -34.974287
where:
bonds (distance) C4'-P energy: -7.485
bonds (distance) P-C4' energy: -7.308
flat angles C4'-P-C4' energy: -6.006
flat angles P-C4'-P energy: -5.477
tors. eta vs tors. theta energy: -8.699
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -105.506734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.506734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.535962 (E_RNA)
where:
Base-Base interactions energy: -73.180
where: short stacking energy: -31.623
Base-Backbone interact. energy: -0.433
local terms energy: -31.923417
where:
bonds (distance) C4'-P energy: -6.434
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -8.259
flat angles P-C4'-P energy: -1.486
tors. eta vs tors. theta energy: -6.428
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -107.890811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.890811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.979593 (E_RNA)
where:
Base-Base interactions energy: -68.246
where: short stacking energy: -32.198
Base-Backbone interact. energy: -0.684
local terms energy: -39.049519
where:
bonds (distance) C4'-P energy: -7.198
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -9.027
flat angles P-C4'-P energy: -5.515
tors. eta vs tors. theta energy: -8.507
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: 4, replica: 2
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -103.480383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.480383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.480383 (E_RNA)
where:
Base-Base interactions energy: -68.641
where: short stacking energy: -28.973
Base-Backbone interact. energy: -0.000
local terms energy: -34.838990
where:
bonds (distance) C4'-P energy: -7.137
bonds (distance) P-C4' energy: -7.551
flat angles C4'-P-C4' energy: -7.213
flat angles P-C4'-P energy: -5.152
tors. eta vs tors. theta energy: -7.786
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: 5, replica: 7
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -100.936590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.936590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.969534 (E_RNA)
where:
Base-Base interactions energy: -68.203
where: short stacking energy: -26.550
Base-Backbone interact. energy: -0.399
local terms energy: -32.367050
where:
bonds (distance) C4'-P energy: -5.713
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -7.450
flat angles P-C4'-P energy: -3.933
tors. eta vs tors. theta energy: -6.863
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: 4
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -104.180512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.180512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.231405 (E_RNA)
where:
Base-Base interactions energy: -66.540
where: short stacking energy: -29.283
Base-Backbone interact. energy: -1.004
local terms energy: -36.687304
where:
bonds (distance) C4'-P energy: -7.249
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -7.719
flat angles P-C4'-P energy: -5.497
tors. eta vs tors. theta energy: -8.868
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: 3
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -99.172003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.172003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.388885 (E_RNA)
where:
Base-Base interactions energy: -67.283
where: short stacking energy: -27.121
Base-Backbone interact. energy: -0.895
local terms energy: -31.211078
where:
bonds (distance) C4'-P energy: -6.967
bonds (distance) P-C4' energy: -7.569
flat angles C4'-P-C4' energy: -5.730
flat angles P-C4'-P energy: -5.732
tors. eta vs tors. theta energy: -5.213
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: 8, replica: 6
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -98.493443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.493443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.493443 (E_RNA)
where:
Base-Base interactions energy: -62.375
where: short stacking energy: -29.033
Base-Backbone interact. energy: -0.000
local terms energy: -36.117746
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -8.087
flat angles C4'-P-C4' energy: -7.365
flat angles P-C4'-P energy: -6.473
tors. eta vs tors. theta energy: -5.875
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: 9, replica: 5
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -102.446201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.446201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.446926 (E_RNA)
where:
Base-Base interactions energy: -71.106
where: short stacking energy: -28.878
Base-Backbone interact. energy: -0.019
local terms energy: -31.322454
where:
bonds (distance) C4'-P energy: -7.968
bonds (distance) P-C4' energy: -8.072
flat angles C4'-P-C4' energy: -5.329
flat angles P-C4'-P energy: -2.973
tors. eta vs tors. theta energy: -6.980
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -89.396705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.396705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.813023 (E_RNA)
where:
Base-Base interactions energy: -58.148
where: short stacking energy: -25.696
Base-Backbone interact. energy: 0.646
local terms energy: -32.310982
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -6.587
flat angles P-C4'-P energy: -1.845
tors. eta vs tors. theta energy: -5.628
Dist. restrs. and SS energy: 0.416 (S_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: -107.975871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.975871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.975871 (E_RNA)
where:
Base-Base interactions energy: -70.204
where: short stacking energy: -27.710
Base-Backbone interact. energy: -1.161
local terms energy: -36.610166
where:
bonds (distance) C4'-P energy: -6.085
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -7.692
flat angles P-C4'-P energy: -6.675
tors. eta vs tors. theta energy: -7.972
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: 9
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -108.611886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.611886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.611886 (E_RNA)
where:
Base-Base interactions energy: -71.854
where: short stacking energy: -29.649
Base-Backbone interact. energy: -1.518
local terms energy: -35.240820
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -8.023
flat angles C4'-P-C4' energy: -7.210
flat angles P-C4'-P energy: -4.623
tors. eta vs tors. theta energy: -7.387
Dist. restrs. and SS energy: 0.000 (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: 50
Temperature: 1.000000
Total energy: -102.897880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.897880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.939854 (E_RNA)
where:
Base-Base interactions energy: -68.999
where: short stacking energy: -28.907
Base-Backbone interact. energy: -0.729
local terms energy: -33.212167
where:
bonds (distance) C4'-P energy: -6.682
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -7.588
flat angles P-C4'-P energy: -4.713
tors. eta vs tors. theta energy: -6.273
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -105.371650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.371650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.434827 (E_RNA)
where:
Base-Base interactions energy: -69.177
where: short stacking energy: -27.758
Base-Backbone interact. energy: -0.000
local terms energy: -36.257775
where:
bonds (distance) C4'-P energy: -7.456
bonds (distance) P-C4' energy: -7.845
flat angles C4'-P-C4' energy: -7.296
flat angles P-C4'-P energy: -5.361
tors. eta vs tors. theta energy: -8.300
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -102.426098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.426098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.499488 (E_RNA)
where:
Base-Base interactions energy: -67.851
where: short stacking energy: -29.595
Base-Backbone interact. energy: -0.178
local terms energy: -34.470728
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -5.927
flat angles P-C4'-P energy: -4.934
tors. eta vs tors. theta energy: -7.142
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: 7
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -97.839336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.839336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.870888 (E_RNA)
where:
Base-Base interactions energy: -67.169
where: short stacking energy: -31.526
Base-Backbone interact. energy: -0.586
local terms energy: -30.116160
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -5.797
flat angles C4'-P-C4' energy: -7.989
flat angles P-C4'-P energy: -2.200
tors. eta vs tors. theta energy: -6.667
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -105.524219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.524219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.679256 (E_RNA)
where:
Base-Base interactions energy: -67.175
where: short stacking energy: -27.709
Base-Backbone interact. energy: -1.071
local terms energy: -37.433291
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -8.737
flat angles P-C4'-P energy: -4.952
tors. eta vs tors. theta energy: -7.748
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -93.517365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.517365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.601069 (E_RNA)
where:
Base-Base interactions energy: -60.341
where: short stacking energy: -22.242
Base-Backbone interact. energy: -1.890
local terms energy: -31.370277
where:
bonds (distance) C4'-P energy: -7.121
bonds (distance) P-C4' energy: -6.643
flat angles C4'-P-C4' energy: -6.749
flat angles P-C4'-P energy: -2.880
tors. eta vs tors. theta energy: -7.978
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -88.252627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.252627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.279918 (E_RNA)
where:
Base-Base interactions energy: -60.882
where: short stacking energy: -24.349
Base-Backbone interact. energy: -0.492
local terms energy: -26.906075
where:
bonds (distance) C4'-P energy: -6.230
bonds (distance) P-C4' energy: -5.693
flat angles C4'-P-C4' energy: -7.110
flat angles P-C4'-P energy: -3.807
tors. eta vs tors. theta energy: -4.066
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: 5
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -94.870610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.870610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.986441 (E_RNA)
where:
Base-Base interactions energy: -63.491
where: short stacking energy: -23.392
Base-Backbone interact. energy: -0.004
local terms energy: -31.491021
where:
bonds (distance) C4'-P energy: -6.971
bonds (distance) P-C4' energy: -5.507
flat angles C4'-P-C4' energy: -4.125
flat angles P-C4'-P energy: -6.611
tors. eta vs tors. theta energy: -8.278
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -111.768048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.768048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.785152 (E_RNA)
where:
Base-Base interactions energy: -73.978
where: short stacking energy: -33.178
Base-Backbone interact. energy: -0.001
local terms energy: -37.806251
where:
bonds (distance) C4'-P energy: -7.278
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -6.901
flat angles P-C4'-P energy: -5.131
tors. eta vs tors. theta energy: -10.114
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -105.817465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.817465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.831013 (E_RNA)
where:
Base-Base interactions energy: -70.383
where: short stacking energy: -30.901
Base-Backbone interact. energy: -0.037
local terms energy: -35.410879
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -8.035
flat angles C4'-P-C4' energy: -8.993
flat angles P-C4'-P energy: -2.343
tors. eta vs tors. theta energy: -7.628
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -104.756848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.756848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.759355 (E_RNA)
where:
Base-Base interactions energy: -70.199
where: short stacking energy: -29.544
Base-Backbone interact. energy: -0.480
local terms energy: -34.079880
where:
bonds (distance) C4'-P energy: -5.924
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -7.701
flat angles P-C4'-P energy: -4.221
tors. eta vs tors. theta energy: -7.154
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -99.661797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.661797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.661797 (E_RNA)
where:
Base-Base interactions energy: -66.311
where: short stacking energy: -29.832
Base-Backbone interact. energy: -0.011
local terms energy: -33.339987
where:
bonds (distance) C4'-P energy: -4.193
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -7.489
flat angles P-C4'-P energy: -7.494
tors. eta vs tors. theta energy: -4.840
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -100.752942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.752942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.752942 (E_RNA)
where:
Base-Base interactions energy: -67.630
where: short stacking energy: -26.764
Base-Backbone interact. energy: -1.276
local terms energy: -31.847542
where:
bonds (distance) C4'-P energy: -5.991
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -7.637
flat angles P-C4'-P energy: -4.311
tors. eta vs tors. theta energy: -6.815
Dist. restrs. and SS energy: -0.000 (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: 51
Temperature: 1.150000
Total energy: -96.477032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.477032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.551025 (E_RNA)
where:
Base-Base interactions energy: -64.258
where: short stacking energy: -24.780
Base-Backbone interact. energy: -0.870
local terms energy: -31.423304
where:
bonds (distance) C4'-P energy: -5.825
bonds (distance) P-C4' energy: -5.416
flat angles C4'-P-C4' energy: -7.651
flat angles P-C4'-P energy: -5.909
tors. eta vs tors. theta energy: -6.624
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -100.840198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.840198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.840198 (E_RNA)
where:
Base-Base interactions energy: -62.989
where: short stacking energy: -24.454
Base-Backbone interact. energy: -0.243
local terms energy: -37.608523
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -8.254
flat angles P-C4'-P energy: -7.072
tors. eta vs tors. theta energy: -6.809
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -97.896511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.896511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.896511 (E_RNA)
where:
Base-Base interactions energy: -65.064
where: short stacking energy: -24.256
Base-Backbone interact. energy: -0.000
local terms energy: -32.832110
where:
bonds (distance) C4'-P energy: -6.077
bonds (distance) P-C4' energy: -7.889
flat angles C4'-P-C4' energy: -5.770
flat angles P-C4'-P energy: -7.121
tors. eta vs tors. theta energy: -5.975
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: 9, replica: 10
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -94.643174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.643174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.711942 (E_RNA)
where:
Base-Base interactions energy: -63.877
where: short stacking energy: -26.327
Base-Backbone interact. energy: -0.005
local terms energy: -30.829870
where:
bonds (distance) C4'-P energy: -5.982
bonds (distance) P-C4' energy: -6.472
flat angles C4'-P-C4' energy: -7.443
flat angles P-C4'-P energy: -4.232
tors. eta vs tors. theta energy: -6.701
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -92.512734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.512734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.518068 (E_RNA)
where:
Base-Base interactions energy: -64.647
where: short stacking energy: -26.289
Base-Backbone interact. energy: -0.863
local terms energy: -27.008520
where:
bonds (distance) C4'-P energy: -4.595
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -8.900
flat angles P-C4'-P energy: -2.022
tors. eta vs tors. theta energy: -3.542
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -109.185521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.185521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.204368 (E_RNA)
where:
Base-Base interactions energy: -71.357
where: short stacking energy: -29.977
Base-Backbone interact. energy: -0.904
local terms energy: -36.943978
where:
bonds (distance) C4'-P energy: -8.011
bonds (distance) P-C4' energy: -7.506
flat angles C4'-P-C4' energy: -7.613
flat angles P-C4'-P energy: -6.045
tors. eta vs tors. theta energy: -7.770
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: 2, replica: 9
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -105.312649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.312649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.312649 (E_RNA)
where:
Base-Base interactions energy: -72.065
where: short stacking energy: -30.963
Base-Backbone interact. energy: -0.826
local terms energy: -32.421324
where:
bonds (distance) C4'-P energy: -6.876
bonds (distance) P-C4' energy: -7.441
flat angles C4'-P-C4' energy: -6.103
flat angles P-C4'-P energy: -3.494
tors. eta vs tors. theta energy: -8.507
Dist. restrs. and SS energy: 0.000 (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: -99.418710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.418710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.432678 (E_RNA)
where:
Base-Base interactions energy: -66.150
where: short stacking energy: -27.273
Base-Backbone interact. energy: -0.487
local terms energy: -32.796417
where:
bonds (distance) C4'-P energy: -7.989
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.769
flat angles P-C4'-P energy: -4.510
tors. eta vs tors. theta energy: -4.630
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -100.921525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.921525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.921525 (E_RNA)
where:
Base-Base interactions energy: -70.124
where: short stacking energy: -34.492
Base-Backbone interact. energy: -0.000
local terms energy: -30.797601
where:
bonds (distance) C4'-P energy: -6.326
bonds (distance) P-C4' energy: -7.677
flat angles C4'-P-C4' energy: -4.963
flat angles P-C4'-P energy: -4.503
tors. eta vs tors. theta energy: -7.328
Dist. restrs. and SS energy: 0.000 (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: 52
Temperature: 1.100000
Total energy: -106.422183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.422183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.473177 (E_RNA)
where:
Base-Base interactions energy: -69.267
where: short stacking energy: -29.905
Base-Backbone interact. energy: -0.311
local terms energy: -36.896122
where:
bonds (distance) C4'-P energy: -7.757
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -8.451
flat angles P-C4'-P energy: -4.520
tors. eta vs tors. theta energy: -8.193
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -94.862978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.862978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.918260 (E_RNA)
where:
Base-Base interactions energy: -62.827
where: short stacking energy: -21.198
Base-Backbone interact. energy: -1.006
local terms energy: -31.085886
where:
bonds (distance) C4'-P energy: -7.488
bonds (distance) P-C4' energy: -5.768
flat angles C4'-P-C4' energy: -9.129
flat angles P-C4'-P energy: -3.752
tors. eta vs tors. theta energy: -4.948
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -97.522010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.522010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.559786 (E_RNA)
where:
Base-Base interactions energy: -65.111
where: short stacking energy: -24.643
Base-Backbone interact. energy: -0.169
local terms energy: -32.278938
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -6.339
flat angles C4'-P-C4' energy: -7.122
flat angles P-C4'-P energy: -4.655
tors. eta vs tors. theta energy: -6.451
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: 7
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -99.560559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.560559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.560559 (E_RNA)
where:
Base-Base interactions energy: -63.807
where: short stacking energy: -25.708
Base-Backbone interact. energy: -0.244
local terms energy: -35.510059
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -9.152
flat angles P-C4'-P energy: -3.452
tors. eta vs tors. theta energy: -5.755
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -98.317046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.317046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.339056 (E_RNA)
where:
Base-Base interactions energy: -68.179
where: short stacking energy: -27.511
Base-Backbone interact. energy: 0.154
local terms energy: -30.314415
where:
bonds (distance) C4'-P energy: -6.184
bonds (distance) P-C4' energy: -5.653
flat angles C4'-P-C4' energy: -4.132
flat angles P-C4'-P energy: -5.208
tors. eta vs tors. theta energy: -9.137
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: 10
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -91.341162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.341162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.341162 (E_RNA)
where:
Base-Base interactions energy: -62.949
where: short stacking energy: -25.280
Base-Backbone interact. energy: -1.344
local terms energy: -27.047838
where:
bonds (distance) C4'-P energy: 0.285
bonds (distance) P-C4' energy: -7.830
flat angles C4'-P-C4' energy: -7.052
flat angles P-C4'-P energy: -5.840
tors. eta vs tors. theta energy: -6.612
Dist. restrs. and SS energy: 0.000 (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: 53
Temperature: 0.900000
Total energy: -107.062788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.062788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.062788 (E_RNA)
where:
Base-Base interactions energy: -73.035
where: short stacking energy: -31.016
Base-Backbone interact. energy: -0.617
local terms energy: -33.411086
where:
bonds (distance) C4'-P energy: -5.423
bonds (distance) P-C4' energy: -9.144
flat angles C4'-P-C4' energy: -7.069
flat angles P-C4'-P energy: -3.672
tors. eta vs tors. theta energy: -8.102
Dist. restrs. and SS energy: 0.000 (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: 53
Temperature: 0.950000
Total energy: -103.445652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.445652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.445652 (E_RNA)
where:
Base-Base interactions energy: -68.717
where: short stacking energy: -30.411
Base-Backbone interact. energy: -0.001
local terms energy: -34.728171
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -7.815
flat angles C4'-P-C4' energy: -7.432
flat angles P-C4'-P energy: -5.411
tors. eta vs tors. theta energy: -6.590
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -103.912343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.912343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.918456 (E_RNA)
where:
Base-Base interactions energy: -69.924
where: short stacking energy: -29.769
Base-Backbone interact. energy: 0.077
local terms energy: -34.071885
where:
bonds (distance) C4'-P energy: -4.885
bonds (distance) P-C4' energy: -8.160
flat angles C4'-P-C4' energy: -9.358
flat angles P-C4'-P energy: -6.209
tors. eta vs tors. theta energy: -5.460
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -105.410221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.410221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.410311 (E_RNA)
where:
Base-Base interactions energy: -69.703
where: short stacking energy: -29.563
Base-Backbone interact. energy: -0.917
local terms energy: -34.790423
where:
bonds (distance) C4'-P energy: -6.850
bonds (distance) P-C4' energy: -7.340
flat angles C4'-P-C4' energy: -5.436
flat angles P-C4'-P energy: -7.063
tors. eta vs tors. theta energy: -8.101
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -99.129178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.129178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.212801 (E_RNA)
where:
Base-Base interactions energy: -69.421
where: short stacking energy: -26.502
Base-Backbone interact. energy: -0.094
local terms energy: -29.697347
where:
bonds (distance) C4'-P energy: -8.126
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -0.507
flat angles P-C4'-P energy: -3.879
tors. eta vs tors. theta energy: -8.327
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -99.377941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.377941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.446762 (E_RNA)
where:
Base-Base interactions energy: -60.827
where: short stacking energy: -22.588
Base-Backbone interact. energy: -0.455
local terms energy: -38.164952
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.178
flat angles C4'-P-C4' energy: -9.044
flat angles P-C4'-P energy: -5.432
tors. eta vs tors. theta energy: -7.008
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -98.755775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.755775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.778678 (E_RNA)
where:
Base-Base interactions energy: -69.758
where: short stacking energy: -27.761
Base-Backbone interact. energy: -0.013
local terms energy: -29.008182
where:
bonds (distance) C4'-P energy: -6.380
bonds (distance) P-C4' energy: -7.244
flat angles C4'-P-C4' energy: -5.201
flat angles P-C4'-P energy: -4.760
tors. eta vs tors. theta energy: -5.423
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -92.091981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.091981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.091981 (E_RNA)
where:
Base-Base interactions energy: -62.748
where: short stacking energy: -23.392
Base-Backbone interact. energy: 0.063
local terms energy: -29.407169
where:
bonds (distance) C4'-P energy: -6.229
bonds (distance) P-C4' energy: -6.954
flat angles C4'-P-C4' energy: -7.333
flat angles P-C4'-P energy: -4.198
tors. eta vs tors. theta energy: -4.694
Dist. restrs. and SS energy: 0.000 (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: 53
Temperature: 1.300000
Total energy: -92.278600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.278600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.297045 (E_RNA)
where:
Base-Base interactions energy: -64.071
where: short stacking energy: -31.255
Base-Backbone interact. energy: -0.702
local terms energy: -27.524333
where:
bonds (distance) C4'-P energy: -7.606
bonds (distance) P-C4' energy: -4.989
flat angles C4'-P-C4' energy: -6.394
flat angles P-C4'-P energy: -3.831
tors. eta vs tors. theta energy: -4.705
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -92.517693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.517693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.532783 (E_RNA)
where:
Base-Base interactions energy: -64.118
where: short stacking energy: -24.705
Base-Backbone interact. energy: -0.028
local terms energy: -28.386979
where:
bonds (distance) C4'-P energy: -6.130
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -4.808
flat angles P-C4'-P energy: -1.882
tors. eta vs tors. theta energy: -5.989
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: 54
Temperature: 0.900000
Total energy: -104.270636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.270636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.276767 (E_RNA)
where:
Base-Base interactions energy: -69.411
where: short stacking energy: -26.792
Base-Backbone interact. energy: -1.122
local terms energy: -33.743376
where:
bonds (distance) C4'-P energy: -5.414
bonds (distance) P-C4' energy: -7.171
flat angles C4'-P-C4' energy: -8.274
flat angles P-C4'-P energy: -5.507
tors. eta vs tors. theta energy: -7.377
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: 54
Temperature: 0.950000
Total energy: -109.383788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.383788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.418151 (E_RNA)
where:
Base-Base interactions energy: -71.014
where: short stacking energy: -30.337
Base-Backbone interact. energy: -0.613
local terms energy: -37.791440
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.815
flat angles P-C4'-P energy: -3.507
tors. eta vs tors. theta energy: -7.573
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -105.668880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.668880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.703718 (E_RNA)
where:
Base-Base interactions energy: -70.488
where: short stacking energy: -29.272
Base-Backbone interact. energy: -0.507
local terms energy: -34.708665
where:
bonds (distance) C4'-P energy: -6.673
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.490
flat angles P-C4'-P energy: -4.617
tors. eta vs tors. theta energy: -6.033
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: 9
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -108.021070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.021070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.021070 (E_RNA)
where:
Base-Base interactions energy: -73.907
where: short stacking energy: -30.049
Base-Backbone interact. energy: -1.333
local terms energy: -32.780580
where:
bonds (distance) C4'-P energy: -7.907
bonds (distance) P-C4' energy: -5.048
flat angles C4'-P-C4' energy: -6.428
flat angles P-C4'-P energy: -6.627
tors. eta vs tors. theta energy: -6.770
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -101.524006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.524006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.525691 (E_RNA)
where:
Base-Base interactions energy: -65.929
where: short stacking energy: -26.505
Base-Backbone interact. energy: -0.596
local terms energy: -35.001164
where:
bonds (distance) C4'-P energy: -8.743
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -8.304
flat angles P-C4'-P energy: -5.029
tors. eta vs tors. theta energy: -4.761
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -99.237143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.237143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.332969 (E_RNA)
where:
Base-Base interactions energy: -69.251
where: short stacking energy: -28.169
Base-Backbone interact. energy: -1.666
local terms energy: -28.415476
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -3.737
flat angles C4'-P-C4' energy: -7.066
flat angles P-C4'-P energy: -4.873
tors. eta vs tors. theta energy: -5.896
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: 5
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -98.037704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.037704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.207436 (E_RNA)
where:
Base-Base interactions energy: -64.458
where: short stacking energy: -27.488
Base-Backbone interact. energy: -0.633
local terms energy: -33.116433
where:
bonds (distance) C4'-P energy: -5.215
bonds (distance) P-C4' energy: -7.125
flat angles C4'-P-C4' energy: -7.195
flat angles P-C4'-P energy: -5.978
tors. eta vs tors. theta energy: -7.603
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -92.542233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.542233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.148257 (E_RNA)
where:
Base-Base interactions energy: -59.244
where: short stacking energy: -24.108
Base-Backbone interact. energy: -0.222
local terms energy: -34.682357
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -7.199
flat angles P-C4'-P energy: -5.153
tors. eta vs tors. theta energy: -6.017
Dist. restrs. and SS energy: 1.606 (S_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: -86.141978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.141978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.187532 (E_RNA)
where:
Base-Base interactions energy: -61.080
where: short stacking energy: -23.443
Base-Backbone interact. energy: -0.000
local terms energy: -25.106736
where:
bonds (distance) C4'-P energy: -6.851
bonds (distance) P-C4' energy: -5.647
flat angles C4'-P-C4' energy: -5.061
flat angles P-C4'-P energy: -4.987
tors. eta vs tors. theta energy: -2.561
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: 7
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -94.095513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.095513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.124804 (E_RNA)
where:
Base-Base interactions energy: -63.518
where: short stacking energy: -23.463
Base-Backbone interact. energy: -1.200
local terms energy: -29.406163
where:
bonds (distance) C4'-P energy: -7.000
bonds (distance) P-C4' energy: -7.284
flat angles C4'-P-C4' energy: -3.851
flat angles P-C4'-P energy: -3.394
tors. eta vs tors. theta energy: -7.877
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -108.498786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.498786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.528138 (E_RNA)
where:
Base-Base interactions energy: -69.732
where: short stacking energy: -28.795
Base-Backbone interact. energy: -1.692
local terms energy: -37.103472
where:
bonds (distance) C4'-P energy: -7.009
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -5.939
flat angles P-C4'-P energy: -6.835
tors. eta vs tors. theta energy: -7.743
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: 1
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -107.945408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.945408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.969181 (E_RNA)
where:
Base-Base interactions energy: -71.800
where: short stacking energy: -29.757
Base-Backbone interact. energy: -0.864
local terms energy: -35.304713
where:
bonds (distance) C4'-P energy: -6.426
bonds (distance) P-C4' energy: -7.752
flat angles C4'-P-C4' energy: -7.066
flat angles P-C4'-P energy: -6.748
tors. eta vs tors. theta energy: -7.313
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: 55
Temperature: 1.000000
Total energy: -105.723987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.723987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.733804 (E_RNA)
where:
Base-Base interactions energy: -70.036
where: short stacking energy: -28.178
Base-Backbone interact. energy: -1.289
local terms energy: -34.409009
where:
bonds (distance) C4'-P energy: -7.612
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -7.506
flat angles P-C4'-P energy: -3.248
tors. eta vs tors. theta energy: -8.005
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -100.674042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.674042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.779437 (E_RNA)
where:
Base-Base interactions energy: -64.347
where: short stacking energy: -31.403
Base-Backbone interact. energy: -0.001
local terms energy: -36.431702
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -8.838
flat angles P-C4'-P energy: -6.712
tors. eta vs tors. theta energy: -5.435
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: 5, replica: 6
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -102.057256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.057256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.164399 (E_RNA)
where:
Base-Base interactions energy: -65.077
where: short stacking energy: -23.069
Base-Backbone interact. energy: -1.351
local terms energy: -35.735623
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -5.999
flat angles C4'-P-C4' energy: -9.098
flat angles P-C4'-P energy: -6.332
tors. eta vs tors. theta energy: -5.618
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: 5
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -101.668603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.668603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.729934 (E_RNA)
where:
Base-Base interactions energy: -69.732
where: short stacking energy: -30.704
Base-Backbone interact. energy: -0.344
local terms energy: -31.653754
where:
bonds (distance) C4'-P energy: -6.325
bonds (distance) P-C4' energy: -8.283
flat angles C4'-P-C4' energy: -6.720
flat angles P-C4'-P energy: -2.183
tors. eta vs tors. theta energy: -8.143
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -99.276732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.276732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.397916 (E_RNA)
where:
Base-Base interactions energy: -61.537
where: short stacking energy: -23.761
Base-Backbone interact. energy: -0.159
local terms energy: -37.701200
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -8.308
flat angles C4'-P-C4' energy: -7.950
flat angles P-C4'-P energy: -5.202
tors. eta vs tors. theta energy: -8.359
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -96.789817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.789817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.798734 (E_RNA)
where:
Base-Base interactions energy: -64.342
where: short stacking energy: -25.003
Base-Backbone interact. energy: -0.129
local terms energy: -32.328199
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -6.911
flat angles C4'-P-C4' energy: -8.587
flat angles P-C4'-P energy: -1.775
tors. eta vs tors. theta energy: -6.901
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -97.945144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.945144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.970703 (E_RNA)
where:
Base-Base interactions energy: -62.328
where: short stacking energy: -27.831
Base-Backbone interact. energy: -1.004
local terms energy: -34.638216
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -7.842
flat angles C4'-P-C4' energy: -6.145
flat angles P-C4'-P energy: -6.886
tors. eta vs tors. theta energy: -6.027
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -88.829827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.829827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.860005 (E_RNA)
where:
Base-Base interactions energy: -63.953
where: short stacking energy: -25.933
Base-Backbone interact. energy: -0.123
local terms energy: -24.784513
where:
bonds (distance) C4'-P energy: -6.590
bonds (distance) P-C4' energy: -5.218
flat angles C4'-P-C4' energy: -5.084
flat angles P-C4'-P energy: -5.945
tors. eta vs tors. theta energy: -1.948
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -107.635153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.635153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.635153 (E_RNA)
where:
Base-Base interactions energy: -71.328
where: short stacking energy: -30.181
Base-Backbone interact. energy: -0.950
local terms energy: -35.357277
where:
bonds (distance) C4'-P energy: -6.632
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -7.004
flat angles P-C4'-P energy: -6.426
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: 2, replica: 4
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -109.449162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.449162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.449162 (E_RNA)
where:
Base-Base interactions energy: -70.396
where: short stacking energy: -27.180
Base-Backbone interact. energy: -1.557
local terms energy: -37.496501
where:
bonds (distance) C4'-P energy: -5.846
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.668
flat angles P-C4'-P energy: -6.725
tors. eta vs tors. theta energy: -7.680
Dist. restrs. and SS energy: -0.000 (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: 56
Temperature: 1.000000
Total energy: -105.983759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.983759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.985500 (E_RNA)
where:
Base-Base interactions energy: -71.449
where: short stacking energy: -29.800
Base-Backbone interact. energy: -0.099
local terms energy: -34.437327
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -6.688
flat angles P-C4'-P energy: -4.411
tors. eta vs tors. theta energy: -6.909
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -102.009370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.009370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.055923 (E_RNA)
where:
Base-Base interactions energy: -66.556
where: short stacking energy: -28.213
Base-Backbone interact. energy: -0.516
local terms energy: -34.984118
where:
bonds (distance) C4'-P energy: -7.969
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -6.940
flat angles P-C4'-P energy: -4.939
tors. eta vs tors. theta energy: -7.122
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -104.887519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.887519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.976024 (E_RNA)
where:
Base-Base interactions energy: -66.645
where: short stacking energy: -24.206
Base-Backbone interact. energy: -0.238
local terms energy: -38.093720
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -5.001
flat angles P-C4'-P energy: -7.388
tors. eta vs tors. theta energy: -8.747
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: 6, replica: 6
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -99.817907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.817907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.826004 (E_RNA)
where:
Base-Base interactions energy: -66.334
where: short stacking energy: -29.283
Base-Backbone interact. energy: -1.525
local terms energy: -31.967518
where:
bonds (distance) C4'-P energy: -4.790
bonds (distance) P-C4' energy: -6.656
flat angles C4'-P-C4' energy: -8.010
flat angles P-C4'-P energy: -5.690
tors. eta vs tors. theta energy: -6.821
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -93.528321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.528321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.549267 (E_RNA)
where:
Base-Base interactions energy: -69.183
where: short stacking energy: -21.061
Base-Backbone interact. energy: -0.075
local terms energy: -24.291335
where:
bonds (distance) C4'-P energy: -2.505
bonds (distance) P-C4' energy: -6.435
flat angles C4'-P-C4' energy: -6.801
flat angles P-C4'-P energy: -4.236
tors. eta vs tors. theta energy: -4.315
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: 2
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -103.331177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.331177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.331177 (E_RNA)
where:
Base-Base interactions energy: -70.045
where: short stacking energy: -28.502
Base-Backbone interact. energy: -0.127
local terms energy: -33.159398
where:
bonds (distance) C4'-P energy: -5.427
bonds (distance) P-C4' energy: -8.054
flat angles C4'-P-C4' energy: -6.770
flat angles P-C4'-P energy: -4.377
tors. eta vs tors. theta energy: -8.531
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -100.191870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.191870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.217829 (E_RNA)
where:
Base-Base interactions energy: -64.362
where: short stacking energy: -24.753
Base-Backbone interact. energy: 0.061
local terms energy: -35.917268
where:
bonds (distance) C4'-P energy: -8.528
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -7.220
flat angles P-C4'-P energy: -5.069
tors. eta vs tors. theta energy: -6.492
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -95.431596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.431596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.612497 (E_RNA)
where:
Base-Base interactions energy: -60.987
where: short stacking energy: -22.558
Base-Backbone interact. energy: -0.618
local terms energy: -34.007351
where:
bonds (distance) C4'-P energy: -6.727
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -7.624
flat angles P-C4'-P energy: -4.871
tors. eta vs tors. theta energy: -6.589
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: 1
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -108.061365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.061365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.076114 (E_RNA)
where:
Base-Base interactions energy: -70.188
where: short stacking energy: -30.717
Base-Backbone interact. energy: -0.004
local terms energy: -37.883934
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -7.877
flat angles P-C4'-P energy: -3.283
tors. eta vs tors. theta energy: -9.211
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: 9
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -107.856644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.856644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.856644 (E_RNA)
where:
Base-Base interactions energy: -70.957
where: short stacking energy: -30.413
Base-Backbone interact. energy: -0.134
local terms energy: -36.765886
where:
bonds (distance) C4'-P energy: -8.032
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.247
flat angles P-C4'-P energy: -4.568
tors. eta vs tors. theta energy: -7.571
Dist. restrs. and SS energy: 0.000 (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: 57
Temperature: 1.000000
Total energy: -102.935668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.935668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.987842 (E_RNA)
where:
Base-Base interactions energy: -70.299
where: short stacking energy: -30.397
Base-Backbone interact. energy: -0.296
local terms energy: -32.392322
where:
bonds (distance) C4'-P energy: -4.788
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -5.209
flat angles P-C4'-P energy: -6.349
tors. eta vs tors. theta energy: -7.875
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -105.246854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.246854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.255739 (E_RNA)
where:
Base-Base interactions energy: -72.234
where: short stacking energy: -28.716
Base-Backbone interact. energy: -0.609
local terms energy: -32.412147
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -5.321
flat angles C4'-P-C4' energy: -5.526
flat angles P-C4'-P energy: -4.243
tors. eta vs tors. theta energy: -8.811
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -104.155856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.155856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.214268 (E_RNA)
where:
Base-Base interactions energy: -68.753
where: short stacking energy: -29.452
Base-Backbone interact. energy: -0.357
local terms energy: -35.104550
where:
bonds (distance) C4'-P energy: -6.835
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -7.360
flat angles P-C4'-P energy: -4.392
tors. eta vs tors. theta energy: -6.933
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: 10
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -101.203064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.203064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.214940 (E_RNA)
where:
Base-Base interactions energy: -67.172
where: short stacking energy: -29.245
Base-Backbone interact. energy: -0.001
local terms energy: -34.041826
where:
bonds (distance) C4'-P energy: -8.059
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -6.840
flat angles P-C4'-P energy: -3.608
tors. eta vs tors. theta energy: -7.323
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -100.545541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.545541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.681698 (E_RNA)
where:
Base-Base interactions energy: -65.985
where: short stacking energy: -25.918
Base-Backbone interact. energy: -0.916
local terms energy: -33.781482
where:
bonds (distance) C4'-P energy: -5.059
bonds (distance) P-C4' energy: -7.559
flat angles C4'-P-C4' energy: -8.566
flat angles P-C4'-P energy: -5.273
tors. eta vs tors. theta energy: -7.324
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -94.936341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.936341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.062018 (E_RNA)
where:
Base-Base interactions energy: -61.102
where: short stacking energy: -23.787
Base-Backbone interact. energy: -0.106
local terms energy: -33.854323
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -6.781
flat angles P-C4'-P energy: -3.642
tors. eta vs tors. theta energy: -6.990
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -92.587870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.587870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.720468 (E_RNA)
where:
Base-Base interactions energy: -57.867
where: short stacking energy: -26.097
Base-Backbone interact. energy: -0.643
local terms energy: -34.209747
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -6.166
flat angles P-C4'-P energy: -5.899
tors. eta vs tors. theta energy: -4.328
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -97.507876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.507876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.568503 (E_RNA)
where:
Base-Base interactions energy: -67.080
where: short stacking energy: -30.666
Base-Backbone interact. energy: -0.339
local terms energy: -30.149482
where:
bonds (distance) C4'-P energy: -7.671
bonds (distance) P-C4' energy: -7.752
flat angles C4'-P-C4' energy: -2.769
flat angles P-C4'-P energy: -4.583
tors. eta vs tors. theta energy: -7.374
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -109.823730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.823730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.899812 (E_RNA)
where:
Base-Base interactions energy: -75.908
where: short stacking energy: -32.915
Base-Backbone interact. energy: -0.535
local terms energy: -33.456191
where:
bonds (distance) C4'-P energy: -5.117
bonds (distance) P-C4' energy: -7.622
flat angles C4'-P-C4' energy: -6.249
flat angles P-C4'-P energy: -5.928
tors. eta vs tors. theta energy: -8.540
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: 1
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -106.875496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.875496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.911496 (E_RNA)
where:
Base-Base interactions energy: -68.585
where: short stacking energy: -28.981
Base-Backbone interact. energy: -0.001
local terms energy: -38.325983
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -8.515
flat angles P-C4'-P energy: -7.520
tors. eta vs tors. theta energy: -6.131
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: 3
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -101.814978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.814978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.872393 (E_RNA)
where:
Base-Base interactions energy: -69.358
where: short stacking energy: -27.442
Base-Backbone interact. energy: -0.001
local terms energy: -32.513608
where:
bonds (distance) C4'-P energy: -7.211
bonds (distance) P-C4' energy: -8.315
flat angles C4'-P-C4' energy: -6.561
flat angles P-C4'-P energy: -3.859
tors. eta vs tors. theta energy: -6.567
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -101.369435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.369435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.406564 (E_RNA)
where:
Base-Base interactions energy: -67.054
where: short stacking energy: -28.519
Base-Backbone interact. energy: -0.052
local terms energy: -34.300557
where:
bonds (distance) C4'-P energy: -7.444
bonds (distance) P-C4' energy: -6.582
flat angles C4'-P-C4' energy: -8.934
flat angles P-C4'-P energy: -3.903
tors. eta vs tors. theta energy: -7.437
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -100.219406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.219406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.306630 (E_RNA)
where:
Base-Base interactions energy: -64.917
where: short stacking energy: -27.574
Base-Backbone interact. energy: -0.002
local terms energy: -35.387723
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -8.150
flat angles C4'-P-C4' energy: -8.052
flat angles P-C4'-P energy: -6.052
tors. eta vs tors. theta energy: -5.314
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -103.653525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.653525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.653525 (E_RNA)
where:
Base-Base interactions energy: -70.091
where: short stacking energy: -27.059
Base-Backbone interact. energy: -0.448
local terms energy: -33.114947
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -5.313
flat angles C4'-P-C4' energy: -7.791
flat angles P-C4'-P energy: -3.489
tors. eta vs tors. theta energy: -8.320
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: 7, replica: 2
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -97.855457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.855457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.855457 (E_RNA)
where:
Base-Base interactions energy: -67.596
where: short stacking energy: -28.645
Base-Backbone interact. energy: -0.676
local terms energy: -29.583777
where:
bonds (distance) C4'-P energy: -4.620
bonds (distance) P-C4' energy: -6.177
flat angles C4'-P-C4' energy: -4.879
flat angles P-C4'-P energy: -5.690
tors. eta vs tors. theta energy: -8.218
Dist. restrs. and SS energy: 0.000 (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: 58
Temperature: 1.250000
Total energy: -100.502933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.502933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.502933 (E_RNA)
where:
Base-Base interactions energy: -69.503
where: short stacking energy: -27.407
Base-Backbone interact. energy: -0.462
local terms energy: -30.537283
where:
bonds (distance) C4'-P energy: -7.696
bonds (distance) P-C4' energy: -6.242
flat angles C4'-P-C4' energy: -5.641
flat angles P-C4'-P energy: -1.790
tors. eta vs tors. theta energy: -9.169
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -88.027932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.027932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.089060 (E_RNA)
where:
Base-Base interactions energy: -60.771
where: short stacking energy: -23.765
Base-Backbone interact. energy: -0.019
local terms energy: -27.298620
where:
bonds (distance) C4'-P energy: -5.431
bonds (distance) P-C4' energy: -7.531
flat angles C4'-P-C4' energy: -7.422
flat angles P-C4'-P energy: 1.380
tors. eta vs tors. theta energy: -8.294
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -82.851967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.851967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.013006 (E_RNA)
where:
Base-Base interactions energy: -56.114
where: short stacking energy: -21.397
Base-Backbone interact. energy: -0.327
local terms energy: -26.571992
where:
bonds (distance) C4'-P energy: -6.921
bonds (distance) P-C4' energy: -5.241
flat angles C4'-P-C4' energy: -6.933
flat angles P-C4'-P energy: -4.747
tors. eta vs tors. theta energy: -2.730
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -108.621742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.621742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.621742 (E_RNA)
where:
Base-Base interactions energy: -72.917
where: short stacking energy: -31.425
Base-Backbone interact. energy: -0.684
local terms energy: -35.020538
where:
bonds (distance) C4'-P energy: -7.908
bonds (distance) P-C4' energy: -8.514
flat angles C4'-P-C4' energy: -6.271
flat angles P-C4'-P energy: -4.438
tors. eta vs tors. theta energy: -7.890
Dist. restrs. and SS energy: 0.000 (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: 59
Temperature: 0.950000
Total energy: -109.352247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.352247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.358767 (E_RNA)
where:
Base-Base interactions energy: -73.878
where: short stacking energy: -33.979
Base-Backbone interact. energy: -0.000
local terms energy: -35.480757
where:
bonds (distance) C4'-P energy: -6.813
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -4.156
flat angles P-C4'-P energy: -6.221
tors. eta vs tors. theta energy: -9.206
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -105.912040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.912040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.912040 (E_RNA)
where:
Base-Base interactions energy: -68.858
where: short stacking energy: -27.581
Base-Backbone interact. energy: -0.862
local terms energy: -36.192096
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -7.805
flat angles C4'-P-C4' energy: -9.011
flat angles P-C4'-P energy: -1.457
tors. eta vs tors. theta energy: -9.868
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: 4, replica: 5
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -104.467807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.467807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.592819 (E_RNA)
where:
Base-Base interactions energy: -68.154
where: short stacking energy: -27.707
Base-Backbone interact. energy: -0.067
local terms energy: -36.372193
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -8.796
flat angles C4'-P-C4' energy: -7.074
flat angles P-C4'-P energy: -3.901
tors. eta vs tors. theta energy: -8.160
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: 5, replica: 4
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -97.104931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.104931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.167447 (E_RNA)
where:
Base-Base interactions energy: -65.805
where: short stacking energy: -26.566
Base-Backbone interact. energy: -0.291
local terms energy: -31.071358
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -7.544
flat angles C4'-P-C4' energy: -5.555
flat angles P-C4'-P energy: -3.713
tors. eta vs tors. theta energy: -6.804
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -96.920560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.920560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.989427 (E_RNA)
where:
Base-Base interactions energy: -65.372
where: short stacking energy: -25.605
Base-Backbone interact. energy: -0.007
local terms energy: -31.610681
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -5.728
flat angles C4'-P-C4' energy: -6.143
flat angles P-C4'-P energy: -5.329
tors. eta vs tors. theta energy: -5.498
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -102.261310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.261310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.291308 (E_RNA)
where:
Base-Base interactions energy: -70.495
where: short stacking energy: -29.812
Base-Backbone interact. energy: -0.138
local terms energy: -31.658531
where:
bonds (distance) C4'-P energy: -6.114
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -4.442
flat angles P-C4'-P energy: -5.689
tors. eta vs tors. theta energy: -7.438
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: 7
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -97.766634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.766634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.817581 (E_RNA)
where:
Base-Base interactions energy: -64.573
where: short stacking energy: -23.824
Base-Backbone interact. energy: -1.348
local terms energy: -31.896707
where:
bonds (distance) C4'-P energy: -7.729
bonds (distance) P-C4' energy: -4.772
flat angles C4'-P-C4' energy: -7.616
flat angles P-C4'-P energy: -5.811
tors. eta vs tors. theta energy: -5.969
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -95.887770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.887770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.901893 (E_RNA)
where:
Base-Base interactions energy: -67.400
where: short stacking energy: -26.306
Base-Backbone interact. energy: -0.579
local terms energy: -27.922915
where:
bonds (distance) C4'-P energy: -6.628
bonds (distance) P-C4' energy: -6.447
flat angles C4'-P-C4' energy: -5.452
flat angles P-C4'-P energy: -3.733
tors. eta vs tors. theta energy: -5.663
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -88.049755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.049755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.291376 (E_RNA)
where:
Base-Base interactions energy: -64.143
where: short stacking energy: -21.937
Base-Backbone interact. energy: -0.073
local terms energy: -24.075467
where:
bonds (distance) C4'-P energy: -6.434
bonds (distance) P-C4' energy: -4.607
flat angles C4'-P-C4' energy: -6.195
flat angles P-C4'-P energy: -4.150
tors. eta vs tors. theta energy: -2.689
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -106.330518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.330518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.458583 (E_RNA)
where:
Base-Base interactions energy: -70.372
where: short stacking energy: -31.775
Base-Backbone interact. energy: -0.266
local terms energy: -35.821332
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.618
flat angles C4'-P-C4' energy: -8.531
flat angles P-C4'-P energy: -4.443
tors. eta vs tors. theta energy: -5.602
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -104.005830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.005830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.085154 (E_RNA)
where:
Base-Base interactions energy: -68.889
where: short stacking energy: -28.573
Base-Backbone interact. energy: -0.364
local terms energy: -34.832667
where:
bonds (distance) C4'-P energy: -6.975
bonds (distance) P-C4' energy: -9.031
flat angles C4'-P-C4' energy: -7.152
flat angles P-C4'-P energy: -4.967
tors. eta vs tors. theta energy: -6.708
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: 3, replica: 5
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -105.373161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.373161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.399687 (E_RNA)
where:
Base-Base interactions energy: -70.441
where: short stacking energy: -28.011
Base-Backbone interact. energy: -0.113
local terms energy: -34.844815
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -6.122
flat angles C4'-P-C4' energy: -8.070
flat angles P-C4'-P energy: -4.995
tors. eta vs tors. theta energy: -7.510
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -103.310402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.310402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.570223 (E_RNA)
where:
Base-Base interactions energy: -65.591
where: short stacking energy: -27.986
Base-Backbone interact. energy: -0.743
local terms energy: -37.236181
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -8.112
flat angles P-C4'-P energy: -5.907
tors. eta vs tors. theta energy: -6.177
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -95.617702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.617702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.635266 (E_RNA)
where:
Base-Base interactions energy: -62.700
where: short stacking energy: -26.433
Base-Backbone interact. energy: -0.008
local terms energy: -32.926544
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -7.625
flat angles P-C4'-P energy: -2.952
tors. eta vs tors. theta energy: -5.259
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: 60
Temperature: 1.150000
Total energy: -104.074383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.074383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.118723 (E_RNA)
where:
Base-Base interactions energy: -63.892
where: short stacking energy: -29.005
Base-Backbone interact. energy: -2.098
local terms energy: -38.129146
where:
bonds (distance) C4'-P energy: -6.992
bonds (distance) P-C4' energy: -7.517
flat angles C4'-P-C4' energy: -7.653
flat angles P-C4'-P energy: -6.086
tors. eta vs tors. theta energy: -9.881
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: 7
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -94.623464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.623464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.757376 (E_RNA)
where:
Base-Base interactions energy: -62.580
where: short stacking energy: -27.641
Base-Backbone interact. energy: -0.526
local terms energy: -31.651235
where:
bonds (distance) C4'-P energy: -6.607
bonds (distance) P-C4' energy: -6.417
flat angles C4'-P-C4' energy: -7.014
flat angles P-C4'-P energy: -3.426
tors. eta vs tors. theta energy: -8.188
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -97.982541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.982541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.982541 (E_RNA)
where:
Base-Base interactions energy: -64.857
where: short stacking energy: -23.930
Base-Backbone interact. energy: -1.590
local terms energy: -31.535677
where:
bonds (distance) C4'-P energy: -6.735
bonds (distance) P-C4' energy: -8.019
flat angles C4'-P-C4' energy: -7.303
flat angles P-C4'-P energy: -3.753
tors. eta vs tors. theta energy: -5.726
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -92.532803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.532803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.691242 (E_RNA)
where:
Base-Base interactions energy: -60.071
where: short stacking energy: -26.187
Base-Backbone interact. energy: 0.429
local terms energy: -33.049251
where:
bonds (distance) C4'-P energy: -6.636
bonds (distance) P-C4' energy: -7.470
flat angles C4'-P-C4' energy: -6.203
flat angles P-C4'-P energy: -6.166
tors. eta vs tors. theta energy: -6.573
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: 6
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -87.207563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.207563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.212398 (E_RNA)
where:
Base-Base interactions energy: -59.758
where: short stacking energy: -23.253
Base-Backbone interact. energy: -0.347
local terms energy: -27.107005
where:
bonds (distance) C4'-P energy: -5.866
bonds (distance) P-C4' energy: -5.278
flat angles C4'-P-C4' energy: -4.905
flat angles P-C4'-P energy: -5.155
tors. eta vs tors. theta energy: -5.903
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -109.274214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.274214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.274214 (E_RNA)
where:
Base-Base interactions energy: -71.681
where: short stacking energy: -27.788
Base-Backbone interact. energy: -0.092
local terms energy: -37.501767
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -8.570
flat angles C4'-P-C4' energy: -7.745
flat angles P-C4'-P energy: -3.211
tors. eta vs tors. theta energy: -9.419
Dist. restrs. and SS energy: 0.000 (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: 61
Temperature: 0.950000
Total energy: -106.170736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.304315 (E_RNA)
where:
Base-Base interactions energy: -68.956
where: short stacking energy: -28.248
Base-Backbone interact. energy: -0.649
local terms energy: -36.699296
where:
bonds (distance) C4'-P energy: -6.052
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -7.996
flat angles P-C4'-P energy: -5.774
tors. eta vs tors. theta energy: -8.001
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: 3, replica: 9
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -108.943377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.943377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.056851 (E_RNA)
where:
Base-Base interactions energy: -72.087
where: short stacking energy: -30.288
Base-Backbone interact. energy: -0.074
local terms energy: -36.896246
where:
bonds (distance) C4'-P energy: -8.528
bonds (distance) P-C4' energy: -7.928
flat angles C4'-P-C4' energy: -7.243
flat angles P-C4'-P energy: -6.404
tors. eta vs tors. theta energy: -6.793
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -102.563005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.563005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.652958 (E_RNA)
where:
Base-Base interactions energy: -65.618
where: short stacking energy: -29.821
Base-Backbone interact. energy: -0.026
local terms energy: -37.008751
where:
bonds (distance) C4'-P energy: -6.851
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -8.245
flat angles P-C4'-P energy: -5.339
tors. eta vs tors. theta energy: -8.406
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: 5, replica: 2
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -97.374532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.374532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.811113 (E_RNA)
where:
Base-Base interactions energy: -64.544
where: short stacking energy: -20.633
Base-Backbone interact. energy: 0.163
local terms energy: -33.429908
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -6.150
flat angles P-C4'-P energy: -5.245
tors. eta vs tors. theta energy: -5.637
Dist. restrs. and SS energy: 0.437 (S_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: 61
Temperature: 1.150000
Total energy: -107.690692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.690692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.690692 (E_RNA)
where:
Base-Base interactions energy: -70.836
where: short stacking energy: -27.021
Base-Backbone interact. energy: -0.584
local terms energy: -36.270312
where:
bonds (distance) C4'-P energy: -7.461
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -8.777
flat angles P-C4'-P energy: -2.053
tors. eta vs tors. theta energy: -8.394
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -98.829866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.829866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.913808 (E_RNA)
where:
Base-Base interactions energy: -61.136
where: short stacking energy: -31.006
Base-Backbone interact. energy: -0.576
local terms energy: -37.201317
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -8.548
flat angles C4'-P-C4' energy: -6.764
flat angles P-C4'-P energy: -5.071
tors. eta vs tors. theta energy: -8.477
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -95.473256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.473256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.487877 (E_RNA)
where:
Base-Base interactions energy: -59.925
where: short stacking energy: -24.519
Base-Backbone interact. energy: 0.216
local terms energy: -35.779018
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -7.865
flat angles C4'-P-C4' energy: -6.126
flat angles P-C4'-P energy: -4.257
tors. eta vs tors. theta energy: -9.766
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: 10
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -92.434282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.434282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.434282 (E_RNA)
where:
Base-Base interactions energy: -63.285
where: short stacking energy: -24.569
Base-Backbone interact. energy: -0.659
local terms energy: -28.489897
where:
bonds (distance) C4'-P energy: -5.907
bonds (distance) P-C4' energy: -3.876
flat angles C4'-P-C4' energy: -7.493
flat angles P-C4'-P energy: -5.124
tors. eta vs tors. theta energy: -6.090
Dist. restrs. and SS energy: -0.000 (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: 61
Temperature: 1.350000
Total energy: -73.361399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.361399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.226010 (E_RNA)
where:
Base-Base interactions energy: -53.368
where: short stacking energy: -21.858
Base-Backbone interact. energy: -0.146
local terms energy: -24.712312
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -4.449
flat angles C4'-P-C4' energy: -6.874
flat angles P-C4'-P energy: -2.605
tors. eta vs tors. theta energy: -3.047
Dist. restrs. and SS energy: 4.865 (S_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: 62
Temperature: 0.900000
Total energy: -107.852664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.852664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.865861 (E_RNA)
where:
Base-Base interactions energy: -70.765
where: short stacking energy: -29.946
Base-Backbone interact. energy: -1.339
local terms energy: -35.761763
where:
bonds (distance) C4'-P energy: -6.929
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -6.116
flat angles P-C4'-P energy: -7.628
tors. eta vs tors. theta energy: -6.455
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: 3
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -105.924946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.924946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.087381 (E_RNA)
where:
Base-Base interactions energy: -71.345
where: short stacking energy: -28.914
Base-Backbone interact. energy: -1.687
local terms energy: -33.055245
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -6.473
flat angles P-C4'-P energy: -4.370
tors. eta vs tors. theta energy: -6.958
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: 3, replica: 1
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -100.584663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.584663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.586839 (E_RNA)
where:
Base-Base interactions energy: -67.650
where: short stacking energy: -27.825
Base-Backbone interact. energy: -0.112
local terms energy: -32.825628
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -8.520
flat angles C4'-P-C4' energy: -6.625
flat angles P-C4'-P energy: -5.893
tors. eta vs tors. theta energy: -4.332
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -107.333552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.333552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.333552 (E_RNA)
where:
Base-Base interactions energy: -69.255
where: short stacking energy: -27.586
Base-Backbone interact. energy: -0.680
local terms energy: -37.397901
where:
bonds (distance) C4'-P energy: -8.200
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -8.351
flat angles P-C4'-P energy: -4.896
tors. eta vs tors. theta energy: -7.121
Dist. restrs. and SS energy: 0.000 (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: 62
Temperature: 1.100000
Total energy: -101.078825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.078825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.151308 (E_RNA)
where:
Base-Base interactions energy: -69.651
where: short stacking energy: -31.066
Base-Backbone interact. energy: -0.882
local terms energy: -30.618766
where:
bonds (distance) C4'-P energy: -6.503
bonds (distance) P-C4' energy: -6.558
flat angles C4'-P-C4' energy: -6.945
flat angles P-C4'-P energy: -4.340
tors. eta vs tors. theta energy: -6.273
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -101.633777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.633777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.642896 (E_RNA)
where:
Base-Base interactions energy: -66.087
where: short stacking energy: -25.416
Base-Backbone interact. energy: -0.887
local terms energy: -34.668791
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -5.770
flat angles P-C4'-P energy: -4.555
tors. eta vs tors. theta energy: -8.107
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -99.983920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.983920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.012474 (E_RNA)
where:
Base-Base interactions energy: -67.529
where: short stacking energy: -28.254
Base-Backbone interact. energy: 0.308
local terms energy: -32.791868
where:
bonds (distance) C4'-P energy: -7.311
bonds (distance) P-C4' energy: -7.820
flat angles C4'-P-C4' energy: -6.404
flat angles P-C4'-P energy: -3.447
tors. eta vs tors. theta energy: -7.810
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -95.374200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.374200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.526467 (E_RNA)
where:
Base-Base interactions energy: -62.721
where: short stacking energy: -24.470
Base-Backbone interact. energy: -1.047
local terms energy: -31.758999
where:
bonds (distance) C4'-P energy: -5.481
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -5.406
flat angles P-C4'-P energy: -5.283
tors. eta vs tors. theta energy: -6.290
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -101.785012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.785012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.793223 (E_RNA)
where:
Base-Base interactions energy: -64.807
where: short stacking energy: -26.918
Base-Backbone interact. energy: -1.983
local terms energy: -35.003168
where:
bonds (distance) C4'-P energy: -6.188
bonds (distance) P-C4' energy: -6.355
flat angles C4'-P-C4' energy: -8.031
flat angles P-C4'-P energy: -7.062
tors. eta vs tors. theta energy: -7.367
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -83.811379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.811379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.929729 (E_RNA)
where:
Base-Base interactions energy: -54.222
where: short stacking energy: -16.541
Base-Backbone interact. energy: -0.403
local terms energy: -29.304616
where:
bonds (distance) C4'-P energy: -6.192
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -6.652
flat angles P-C4'-P energy: -4.648
tors. eta vs tors. theta energy: -2.461
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: 1, replica: 5
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -112.513694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.513694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.513694 (E_RNA)
where:
Base-Base interactions energy: -73.717
where: short stacking energy: -30.705
Base-Backbone interact. energy: -1.345
local terms energy: -37.451708
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -7.710
flat angles P-C4'-P energy: -5.739
tors. eta vs tors. theta energy: -7.488
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -107.641570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.641570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.641570 (E_RNA)
where:
Base-Base interactions energy: -72.243
where: short stacking energy: -30.458
Base-Backbone interact. energy: -0.008
local terms energy: -35.391330
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -7.011
flat angles P-C4'-P energy: -6.117
tors. eta vs tors. theta energy: -6.245
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -103.928517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.928517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.094173 (E_RNA)
where:
Base-Base interactions energy: -67.969
where: short stacking energy: -30.004
Base-Backbone interact. energy: -0.110
local terms energy: -36.015089
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -5.848
flat angles P-C4'-P energy: -5.026
tors. eta vs tors. theta energy: -7.866
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: 4, replica: 2
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -106.091908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.091908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.104821 (E_RNA)
where:
Base-Base interactions energy: -69.879
where: short stacking energy: -31.305
Base-Backbone interact. energy: -0.055
local terms energy: -36.171133
where:
bonds (distance) C4'-P energy: -7.438
bonds (distance) P-C4' energy: -8.027
flat angles C4'-P-C4' energy: -8.120
flat angles P-C4'-P energy: -6.607
tors. eta vs tors. theta energy: -5.980
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -99.172219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.172219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.172219 (E_RNA)
where:
Base-Base interactions energy: -66.547
where: short stacking energy: -24.605
Base-Backbone interact. energy: -0.783
local terms energy: -31.841985
where:
bonds (distance) C4'-P energy: -6.831
bonds (distance) P-C4' energy: -6.227
flat angles C4'-P-C4' energy: -8.148
flat angles P-C4'-P energy: -3.109
tors. eta vs tors. theta energy: -7.527
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -96.792180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.792180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.897361 (E_RNA)
where:
Base-Base interactions energy: -63.247
where: short stacking energy: -26.793
Base-Backbone interact. energy: -0.025
local terms energy: -33.625290
where:
bonds (distance) C4'-P energy: -7.207
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.675
flat angles P-C4'-P energy: -1.098
tors. eta vs tors. theta energy: -8.297
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: 7
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -99.783619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.783619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.852237 (E_RNA)
where:
Base-Base interactions energy: -63.350
where: short stacking energy: -20.097
Base-Backbone interact. energy: -0.034
local terms energy: -36.467898
where:
bonds (distance) C4'-P energy: -6.790
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -8.203
flat angles P-C4'-P energy: -5.899
tors. eta vs tors. theta energy: -6.017
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -101.379890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.379890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.379890 (E_RNA)
where:
Base-Base interactions energy: -66.720
where: short stacking energy: -26.371
Base-Backbone interact. energy: -0.378
local terms energy: -34.282535
where:
bonds (distance) C4'-P energy: -7.932
bonds (distance) P-C4' energy: -6.227
flat angles C4'-P-C4' energy: -8.417
flat angles P-C4'-P energy: -7.044
tors. eta vs tors. theta energy: -4.662
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: 9, replica: 8
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -95.353914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.353914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.360757 (E_RNA)
where:
Base-Base interactions energy: -67.033
where: short stacking energy: -26.389
Base-Backbone interact. energy: -0.003
local terms energy: -28.325003
where:
bonds (distance) C4'-P energy: -6.442
bonds (distance) P-C4' energy: -5.314
flat angles C4'-P-C4' energy: -6.218
flat angles P-C4'-P energy: -3.645
tors. eta vs tors. theta energy: -6.705
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -86.529267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.529267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.607068 (E_RNA)
where:
Base-Base interactions energy: -56.853
where: short stacking energy: -22.254
Base-Backbone interact. energy: -0.023
local terms energy: -29.730872
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -6.721
flat angles C4'-P-C4' energy: -7.351
flat angles P-C4'-P energy: -3.013
tors. eta vs tors. theta energy: -4.871
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -107.428915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.428915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.506415 (E_RNA)
where:
Base-Base interactions energy: -66.485
where: short stacking energy: -25.338
Base-Backbone interact. energy: -1.714
local terms energy: -39.307123
where:
bonds (distance) C4'-P energy: -9.045
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -7.918
flat angles P-C4'-P energy: -7.127
tors. eta vs tors. theta energy: -5.896
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: 5
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -107.957015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.957015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.957015 (E_RNA)
where:
Base-Base interactions energy: -70.532
where: short stacking energy: -28.397
Base-Backbone interact. energy: -0.140
local terms energy: -37.284729
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -6.321
flat angles P-C4'-P energy: -5.016
tors. eta vs tors. theta energy: -8.422
Dist. restrs. and SS energy: 0.000 (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: 64
Temperature: 1.000000
Total energy: -107.258514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.258514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.260646 (E_RNA)
where:
Base-Base interactions energy: -69.942
where: short stacking energy: -26.652
Base-Backbone interact. energy: -0.293
local terms energy: -37.025278
where:
bonds (distance) C4'-P energy: -7.124
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -5.862
flat angles P-C4'-P energy: -6.837
tors. eta vs tors. theta energy: -8.347
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -102.252279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.252279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.288739 (E_RNA)
where:
Base-Base interactions energy: -69.318
where: short stacking energy: -29.832
Base-Backbone interact. energy: -0.786
local terms energy: -32.184010
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -5.337
flat angles C4'-P-C4' energy: -8.199
flat angles P-C4'-P energy: -4.818
tors. eta vs tors. theta energy: -6.537
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -99.462414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.462414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.553622 (E_RNA)
where:
Base-Base interactions energy: -65.264
where: short stacking energy: -26.447
Base-Backbone interact. energy: -0.509
local terms energy: -33.781007
where:
bonds (distance) C4'-P energy: -6.595
bonds (distance) P-C4' energy: -7.721
flat angles C4'-P-C4' energy: -8.035
flat angles P-C4'-P energy: -7.460
tors. eta vs tors. theta energy: -3.970
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -102.540391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.540391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.553176 (E_RNA)
where:
Base-Base interactions energy: -66.084
where: short stacking energy: -27.230
Base-Backbone interact. energy: -0.031
local terms energy: -36.438686
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -7.516
flat angles P-C4'-P energy: -3.827
tors. eta vs tors. theta energy: -8.602
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -98.245516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.245516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.255741 (E_RNA)
where:
Base-Base interactions energy: -64.596
where: short stacking energy: -26.671
Base-Backbone interact. energy: -0.381
local terms energy: -33.278294
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -8.179
flat angles C4'-P-C4' energy: -7.667
flat angles P-C4'-P energy: -2.207
tors. eta vs tors. theta energy: -7.505
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -94.923215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.923215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.002420 (E_RNA)
where:
Base-Base interactions energy: -60.614
where: short stacking energy: -25.803
Base-Backbone interact. energy: -1.666
local terms energy: -32.721759
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -6.036
flat angles C4'-P-C4' energy: -4.636
flat angles P-C4'-P energy: -6.063
tors. eta vs tors. theta energy: -7.182
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -86.454292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.454292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.534393 (E_RNA)
where:
Base-Base interactions energy: -56.632
where: short stacking energy: -19.232
Base-Backbone interact. energy: -0.311
local terms energy: -29.591053
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -5.543
flat angles C4'-P-C4' energy: -7.763
flat angles P-C4'-P energy: -3.709
tors. eta vs tors. theta energy: -4.616
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -101.963728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.963728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.056234 (E_RNA)
where:
Base-Base interactions energy: -68.006
where: short stacking energy: -26.815
Base-Backbone interact. energy: -0.010
local terms energy: -34.040736
where:
bonds (distance) C4'-P energy: -7.684
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.276
flat angles P-C4'-P energy: -1.341
tors. eta vs tors. theta energy: -8.655
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -106.685925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.685925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.691308 (E_RNA)
where:
Base-Base interactions energy: -72.707
where: short stacking energy: -31.578
Base-Backbone interact. energy: -0.001
local terms energy: -33.983807
where:
bonds (distance) C4'-P energy: -7.571
bonds (distance) P-C4' energy: -7.517
flat angles C4'-P-C4' energy: -6.221
flat angles P-C4'-P energy: -3.723
tors. eta vs tors. theta energy: -8.951
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -104.359218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.359218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.387180 (E_RNA)
where:
Base-Base interactions energy: -66.829
where: short stacking energy: -28.787
Base-Backbone interact. energy: -0.348
local terms energy: -37.210438
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -6.519
flat angles C4'-P-C4' energy: -8.490
flat angles P-C4'-P energy: -6.662
tors. eta vs tors. theta energy: -6.742
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -104.601968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.601968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.664114 (E_RNA)
where:
Base-Base interactions energy: -70.018
where: short stacking energy: -29.965
Base-Backbone interact. energy: -0.701
local terms energy: -33.945111
where:
bonds (distance) C4'-P energy: -6.248
bonds (distance) P-C4' energy: -8.361
flat angles C4'-P-C4' energy: -3.879
flat angles P-C4'-P energy: -6.316
tors. eta vs tors. theta energy: -9.142
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: 4, replica: 4
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -103.053182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.053182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.088786 (E_RNA)
where:
Base-Base interactions energy: -68.487
where: short stacking energy: -26.427
Base-Backbone interact. energy: -0.923
local terms energy: -33.679224
where:
bonds (distance) C4'-P energy: -8.234
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -6.993
flat angles P-C4'-P energy: -4.644
tors. eta vs tors. theta energy: -5.665
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: 3
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -101.126198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.126198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.179471 (E_RNA)
where:
Base-Base interactions energy: -68.829
where: short stacking energy: -30.389
Base-Backbone interact. energy: -0.280
local terms energy: -32.070611
where:
bonds (distance) C4'-P energy: -8.665
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -4.165
flat angles P-C4'-P energy: -4.570
tors. eta vs tors. theta energy: -6.456
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -99.527639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.527639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.556551 (E_RNA)
where:
Base-Base interactions energy: -64.438
where: short stacking energy: -24.478
Base-Backbone interact. energy: -0.239
local terms energy: -34.880153
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -6.033
flat angles C4'-P-C4' energy: -8.529
flat angles P-C4'-P energy: -4.202
tors. eta vs tors. theta energy: -7.481
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: 9
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -92.675171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.675171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.046447 (E_RNA)
where:
Base-Base interactions energy: -56.600
where: short stacking energy: -20.875
Base-Backbone interact. energy: -0.021
local terms energy: -36.425538
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -7.780
flat angles C4'-P-C4' energy: -8.742
flat angles P-C4'-P energy: -6.015
tors. eta vs tors. theta energy: -5.617
Dist. restrs. and SS energy: 0.371 (S_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: 65
Temperature: 1.250000
Total energy: -94.153507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.153507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.286907 (E_RNA)
where:
Base-Base interactions energy: -61.111
where: short stacking energy: -23.601
Base-Backbone interact. energy: -0.030
local terms energy: -33.145923
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -9.106
flat angles C4'-P-C4' energy: -6.756
flat angles P-C4'-P energy: -4.826
tors. eta vs tors. theta energy: -4.978
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: 9, replica: 10
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -93.748747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.748747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.749447 (E_RNA)
where:
Base-Base interactions energy: -62.899
where: short stacking energy: -24.909
Base-Backbone interact. energy: -0.481
local terms energy: -30.369626
where:
bonds (distance) C4'-P energy: -5.774
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -6.874
flat angles P-C4'-P energy: -4.945
tors. eta vs tors. theta energy: -5.189
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -90.097411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.097411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.376411 (E_RNA)
where:
Base-Base interactions energy: -58.327
where: short stacking energy: -23.067
Base-Backbone interact. energy: -0.000
local terms energy: -32.049208
where:
bonds (distance) C4'-P energy: -6.441
bonds (distance) P-C4' energy: -6.869
flat angles C4'-P-C4' energy: -6.163
flat angles P-C4'-P energy: -5.336
tors. eta vs tors. theta energy: -7.240
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: 1, replica: 1
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -106.238354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.238354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.263539 (E_RNA)
where:
Base-Base interactions energy: -69.523
where: short stacking energy: -26.602
Base-Backbone interact. energy: 0.161
local terms energy: -36.901269
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -8.507
flat angles C4'-P-C4' energy: -8.029
flat angles P-C4'-P energy: -5.774
tors. eta vs tors. theta energy: -6.026
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: 66
Temperature: 0.950000
Total energy: -106.476742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.476742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.489068 (E_RNA)
where:
Base-Base interactions energy: -71.820
where: short stacking energy: -30.342
Base-Backbone interact. energy: -0.001
local terms energy: -34.668352
where:
bonds (distance) C4'-P energy: -8.466
bonds (distance) P-C4' energy: -6.156
flat angles C4'-P-C4' energy: -8.021
flat angles P-C4'-P energy: -6.070
tors. eta vs tors. theta energy: -5.955
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -107.068770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.068770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.101493 (E_RNA)
where:
Base-Base interactions energy: -67.611
where: short stacking energy: -28.502
Base-Backbone interact. energy: -1.511
local terms energy: -37.978998
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -9.814
flat angles C4'-P-C4' energy: -5.730
flat angles P-C4'-P energy: -6.031
tors. eta vs tors. theta energy: -7.714
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: 5
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -104.562266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.562266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.713133 (E_RNA)
where:
Base-Base interactions energy: -67.337
where: short stacking energy: -25.961
Base-Backbone interact. energy: -0.017
local terms energy: -37.358534
where:
bonds (distance) C4'-P energy: -5.704
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -6.543
flat angles P-C4'-P energy: -6.013
tors. eta vs tors. theta energy: -9.542
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -104.728420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.728420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.728420 (E_RNA)
where:
Base-Base interactions energy: -66.647
where: short stacking energy: -26.263
Base-Backbone interact. energy: -0.381
local terms energy: -37.700460
where:
bonds (distance) C4'-P energy: -8.474
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -8.665
flat angles P-C4'-P energy: -5.446
tors. eta vs tors. theta energy: -6.454
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -101.536705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.536705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.598015 (E_RNA)
where:
Base-Base interactions energy: -67.212
where: short stacking energy: -25.751
Base-Backbone interact. energy: -0.411
local terms energy: -33.975839
where:
bonds (distance) C4'-P energy: -5.982
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.077
flat angles P-C4'-P energy: -5.870
tors. eta vs tors. theta energy: -6.415
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -97.212952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.212952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.340925 (E_RNA)
where:
Base-Base interactions energy: -68.847
where: short stacking energy: -28.228
Base-Backbone interact. energy: -0.239
local terms energy: -28.254131
where:
bonds (distance) C4'-P energy: -7.940
bonds (distance) P-C4' energy: -5.604
flat angles C4'-P-C4' energy: -5.554
flat angles P-C4'-P energy: -2.575
tors. eta vs tors. theta energy: -6.581
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -95.974590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.974590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.098887 (E_RNA)
where:
Base-Base interactions energy: -62.579
where: short stacking energy: -23.753
Base-Backbone interact. energy: -1.155
local terms energy: -32.365666
where:
bonds (distance) C4'-P energy: -6.318
bonds (distance) P-C4' energy: -8.204
flat angles C4'-P-C4' energy: -7.683
flat angles P-C4'-P energy: -3.604
tors. eta vs tors. theta energy: -6.556
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -97.888773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.888773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.247297 (E_RNA)
where:
Base-Base interactions energy: -66.277
where: short stacking energy: -25.016
Base-Backbone interact. energy: -0.260
local terms energy: -31.709991
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -4.056
flat angles C4'-P-C4' energy: -7.709
flat angles P-C4'-P energy: -3.982
tors. eta vs tors. theta energy: -7.915
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -88.074416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.074416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.161586 (E_RNA)
where:
Base-Base interactions energy: -60.639
where: short stacking energy: -15.269
Base-Backbone interact. energy: -0.911
local terms energy: -26.611372
where:
bonds (distance) C4'-P energy: -7.630
bonds (distance) P-C4' energy: -5.538
flat angles C4'-P-C4' energy: -7.894
flat angles P-C4'-P energy: -2.584
tors. eta vs tors. theta energy: -2.965
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -107.985034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.985034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.048343 (E_RNA)
where:
Base-Base interactions energy: -75.891
where: short stacking energy: -32.353
Base-Backbone interact. energy: -0.000
local terms energy: -32.156768
where:
bonds (distance) C4'-P energy: -8.283
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -6.175
flat angles P-C4'-P energy: -3.297
tors. eta vs tors. theta energy: -7.044
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: 2, replica: 4
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -107.845018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.845018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.845018 (E_RNA)
where:
Base-Base interactions energy: -69.914
where: short stacking energy: -29.348
Base-Backbone interact. energy: -0.483
local terms energy: -37.448427
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -6.246
flat angles C4'-P-C4' energy: -7.585
flat angles P-C4'-P energy: -5.320
tors. eta vs tors. theta energy: -9.600
Dist. restrs. and SS energy: -0.000 (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: 67
Temperature: 1.000000
Total energy: -104.376860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.376860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.460173 (E_RNA)
where:
Base-Base interactions energy: -67.751
where: short stacking energy: -28.118
Base-Backbone interact. energy: -0.000
local terms energy: -36.709277
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -8.023
flat angles P-C4'-P energy: -4.669
tors. eta vs tors. theta energy: -7.047
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -105.163785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.163785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.164310 (E_RNA)
where:
Base-Base interactions energy: -66.958
where: short stacking energy: -26.536
Base-Backbone interact. energy: -0.212
local terms energy: -37.994924
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -8.569
flat angles P-C4'-P energy: -5.190
tors. eta vs tors. theta energy: -7.660
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -99.889294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.889294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.889294 (E_RNA)
where:
Base-Base interactions energy: -68.788
where: short stacking energy: -31.126
Base-Backbone interact. energy: -0.020
local terms energy: -31.081667
where:
bonds (distance) C4'-P energy: -3.966
bonds (distance) P-C4' energy: -7.484
flat angles C4'-P-C4' energy: -4.482
flat angles P-C4'-P energy: -6.025
tors. eta vs tors. theta energy: -9.124
Dist. restrs. and SS energy: 0.000 (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: 67
Temperature: 1.150000
Total energy: -99.845329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.845329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.856528 (E_RNA)
where:
Base-Base interactions energy: -70.715
where: short stacking energy: -28.894
Base-Backbone interact. energy: -0.023
local terms energy: -29.117948
where:
bonds (distance) C4'-P energy: -4.408
bonds (distance) P-C4' energy: -7.290
flat angles C4'-P-C4' energy: -6.743
flat angles P-C4'-P energy: -4.472
tors. eta vs tors. theta energy: -6.205
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: 3
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -95.247223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.247223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.247223 (E_RNA)
where:
Base-Base interactions energy: -64.878
where: short stacking energy: -25.042
Base-Backbone interact. energy: -0.585
local terms energy: -29.783698
where:
bonds (distance) C4'-P energy: -6.557
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -4.573
flat angles P-C4'-P energy: -2.252
tors. eta vs tors. theta energy: -7.793
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -91.075930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.075930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.146277 (E_RNA)
where:
Base-Base interactions energy: -60.179
where: short stacking energy: -26.493
Base-Backbone interact. energy: -0.015
local terms energy: -30.952215
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -7.885
flat angles C4'-P-C4' energy: -6.687
flat angles P-C4'-P energy: -3.380
tors. eta vs tors. theta energy: -5.040
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -95.505990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.505990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.505990 (E_RNA)
where:
Base-Base interactions energy: -59.599
where: short stacking energy: -23.163
Base-Backbone interact. energy: -0.000
local terms energy: -35.906196
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -5.938
flat angles C4'-P-C4' energy: -8.869
flat angles P-C4'-P energy: -6.822
tors. eta vs tors. theta energy: -7.310
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -93.994736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.994736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.085106 (E_RNA)
where:
Base-Base interactions energy: -61.196
where: short stacking energy: -24.274
Base-Backbone interact. energy: -0.163
local terms energy: -32.726227
where:
bonds (distance) C4'-P energy: -5.704
bonds (distance) P-C4' energy: -7.746
flat angles C4'-P-C4' energy: -8.640
flat angles P-C4'-P energy: -6.852
tors. eta vs tors. theta energy: -3.785
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: 1, replica: 4
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -107.214017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.214017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.267651 (E_RNA)
where:
Base-Base interactions energy: -74.541
where: short stacking energy: -30.002
Base-Backbone interact. energy: -0.000
local terms energy: -32.726508
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -6.026
flat angles C4'-P-C4' energy: -7.253
flat angles P-C4'-P energy: -5.632
tors. eta vs tors. theta energy: -5.598
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: 1
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -107.172958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.172958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.172958 (E_RNA)
where:
Base-Base interactions energy: -69.651
where: short stacking energy: -30.108
Base-Backbone interact. energy: -0.705
local terms energy: -36.816806
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.819
flat angles P-C4'-P energy: -4.312
tors. eta vs tors. theta energy: -7.986
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -100.912929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.912929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.912929 (E_RNA)
where:
Base-Base interactions energy: -67.370
where: short stacking energy: -26.261
Base-Backbone interact. energy: -0.228
local terms energy: -33.314736
where:
bonds (distance) C4'-P energy: -7.430
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -5.719
flat angles P-C4'-P energy: -6.046
tors. eta vs tors. theta energy: -4.546
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -109.152234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.152234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.152234 (E_RNA)
where:
Base-Base interactions energy: -71.782
where: short stacking energy: -29.457
Base-Backbone interact. energy: -0.731
local terms energy: -36.639296
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -7.477
flat angles P-C4'-P energy: -4.658
tors. eta vs tors. theta energy: -7.617
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -102.897868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.897868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.967450 (E_RNA)
where:
Base-Base interactions energy: -70.592
where: short stacking energy: -28.093
Base-Backbone interact. energy: -0.000
local terms energy: -32.375258
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -8.863
flat angles C4'-P-C4' energy: -7.260
flat angles P-C4'-P energy: -4.429
tors. eta vs tors. theta energy: -4.406
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: 6, replica: 5
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -98.548982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.548982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.548982 (E_RNA)
where:
Base-Base interactions energy: -68.956
where: short stacking energy: -30.156
Base-Backbone interact. energy: -0.815
local terms energy: -28.778716
where:
bonds (distance) C4'-P energy: -5.278
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -5.481
flat angles P-C4'-P energy: -0.605
tors. eta vs tors. theta energy: -8.088
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -95.834484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.834484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.912919 (E_RNA)
where:
Base-Base interactions energy: -67.262
where: short stacking energy: -27.260
Base-Backbone interact. energy: -0.274
local terms energy: -28.376792
where:
bonds (distance) C4'-P energy: -6.425
bonds (distance) P-C4' energy: -6.445
flat angles C4'-P-C4' energy: -4.204
flat angles P-C4'-P energy: -2.044
tors. eta vs tors. theta energy: -9.259
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: 8, replica: 3
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -96.599237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.599237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.616482 (E_RNA)
where:
Base-Base interactions energy: -61.126
where: short stacking energy: -25.158
Base-Backbone interact. energy: -0.009
local terms energy: -35.480822
where:
bonds (distance) C4'-P energy: -7.668
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -8.703
flat angles P-C4'-P energy: -3.441
tors. eta vs tors. theta energy: -7.458
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: 8
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -91.439176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.439176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.477132 (E_RNA)
where:
Base-Base interactions energy: -59.855
where: short stacking energy: -23.688
Base-Backbone interact. energy: -0.813
local terms energy: -30.809110
where:
bonds (distance) C4'-P energy: -6.234
bonds (distance) P-C4' energy: -7.196
flat angles C4'-P-C4' energy: -8.387
flat angles P-C4'-P energy: -4.428
tors. eta vs tors. theta energy: -4.565
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -89.167019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.167019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.235797 (E_RNA)
where:
Base-Base interactions energy: -59.098
where: short stacking energy: -26.127
Base-Backbone interact. energy: -0.942
local terms energy: -29.196100
where:
bonds (distance) C4'-P energy: -6.921
bonds (distance) P-C4' energy: -6.854
flat angles C4'-P-C4' energy: -5.037
flat angles P-C4'-P energy: -2.393
tors. eta vs tors. theta energy: -7.991
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -103.572657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.572657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.764139 (E_RNA)
where:
Base-Base interactions energy: -67.467
where: short stacking energy: -27.528
Base-Backbone interact. energy: -0.004
local terms energy: -36.292815
where:
bonds (distance) C4'-P energy: -8.167
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -7.553
flat angles P-C4'-P energy: -5.618
tors. eta vs tors. theta energy: -6.153
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -104.619361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.619361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.694831 (E_RNA)
where:
Base-Base interactions energy: -67.948
where: short stacking energy: -28.886
Base-Backbone interact. energy: -0.001
local terms energy: -36.745966
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -8.619
flat angles C4'-P-C4' energy: -8.620
flat angles P-C4'-P energy: -6.458
tors. eta vs tors. theta energy: -5.578
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -106.015475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.015475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.030213 (E_RNA)
where:
Base-Base interactions energy: -68.667
where: short stacking energy: -29.720
Base-Backbone interact. energy: -0.287
local terms energy: -37.076385
where:
bonds (distance) C4'-P energy: -8.076
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -8.122
flat angles P-C4'-P energy: -5.346
tors. eta vs tors. theta energy: -7.361
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: 6
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -103.440715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.440715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.509753 (E_RNA)
where:
Base-Base interactions energy: -64.718
where: short stacking energy: -25.961
Base-Backbone interact. energy: -1.156
local terms energy: -37.636490
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -9.821
flat angles C4'-P-C4' energy: -5.932
flat angles P-C4'-P energy: -6.839
tors. eta vs tors. theta energy: -7.580
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: 69
Temperature: 1.100000
Total energy: -103.816832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.816832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.861341 (E_RNA)
where:
Base-Base interactions energy: -67.960
where: short stacking energy: -26.017
Base-Backbone interact. energy: -0.039
local terms energy: -35.862263
where:
bonds (distance) C4'-P energy: -5.709
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -8.493
flat angles P-C4'-P energy: -5.103
tors. eta vs tors. theta energy: -7.896
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -98.000644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.000644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.000644 (E_RNA)
where:
Base-Base interactions energy: -62.450
where: short stacking energy: -23.855
Base-Backbone interact. energy: 0.066
local terms energy: -35.616553
where:
bonds (distance) C4'-P energy: -7.162
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -6.861
flat angles P-C4'-P energy: -5.803
tors. eta vs tors. theta energy: -6.474
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -98.785387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.785387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.785387 (E_RNA)
where:
Base-Base interactions energy: -65.673
where: short stacking energy: -22.613
Base-Backbone interact. energy: -0.442
local terms energy: -32.669587
where:
bonds (distance) C4'-P energy: -9.020
bonds (distance) P-C4' energy: -7.652
flat angles C4'-P-C4' energy: -8.702
flat angles P-C4'-P energy: -4.885
tors. eta vs tors. theta energy: -2.410
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: 8
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -92.310924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.310924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.661559 (E_RNA)
where:
Base-Base interactions energy: -63.393
where: short stacking energy: -26.735
Base-Backbone interact. energy: -0.244
local terms energy: -29.023825
where:
bonds (distance) C4'-P energy: -8.279
bonds (distance) P-C4' energy: -6.551
flat angles C4'-P-C4' energy: -4.558
flat angles P-C4'-P energy: -4.277
tors. eta vs tors. theta energy: -5.359
Dist. restrs. and SS energy: 0.351 (S_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: 69
Temperature: 1.300000
Total energy: -98.375829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.375829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.464552 (E_RNA)
where:
Base-Base interactions energy: -62.413
where: short stacking energy: -25.397
Base-Backbone interact. energy: -0.009
local terms energy: -36.042539
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -8.510
flat angles C4'-P-C4' energy: -7.978
flat angles P-C4'-P energy: -5.108
tors. eta vs tors. theta energy: -6.866
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: 69
Temperature: 1.350000
Total energy: -86.364310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.364310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.366488 (E_RNA)
where:
Base-Base interactions energy: -59.527
where: short stacking energy: -19.145
Base-Backbone interact. energy: -0.196
local terms energy: -26.643470
where:
bonds (distance) C4'-P energy: -6.060
bonds (distance) P-C4' energy: -8.545
flat angles C4'-P-C4' energy: -2.978
flat angles P-C4'-P energy: -4.676
tors. eta vs tors. theta energy: -4.385
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -102.267095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.267095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.267095 (E_RNA)
where:
Base-Base interactions energy: -68.804
where: short stacking energy: -26.036
Base-Backbone interact. energy: -0.352
local terms energy: -33.111136
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -7.858
flat angles C4'-P-C4' energy: -6.295
flat angles P-C4'-P energy: -6.860
tors. eta vs tors. theta energy: -4.059
Dist. restrs. and SS energy: -0.000 (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: 70
Temperature: 0.950000
Total energy: -104.925409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.925409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.942236 (E_RNA)
where:
Base-Base interactions energy: -66.102
where: short stacking energy: -25.626
Base-Backbone interact. energy: -1.359
local terms energy: -37.481637
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -8.204
flat angles C4'-P-C4' energy: -6.820
flat angles P-C4'-P energy: -6.233
tors. eta vs tors. theta energy: -7.311
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: 6
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -102.841492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.841492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.906913 (E_RNA)
where:
Base-Base interactions energy: -65.965
where: short stacking energy: -25.188
Base-Backbone interact. energy: -1.977
local terms energy: -34.964473
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -8.354
flat angles C4'-P-C4' energy: -6.336
flat angles P-C4'-P energy: -5.656
tors. eta vs tors. theta energy: -6.960
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: 4, replica: 1
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -101.719797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.719797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.801356 (E_RNA)
where:
Base-Base interactions energy: -69.429
where: short stacking energy: -29.927
Base-Backbone interact. energy: 0.100
local terms energy: -32.471828
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -8.504
flat angles C4'-P-C4' energy: -5.761
flat angles P-C4'-P energy: -2.674
tors. eta vs tors. theta energy: -8.240
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: 5, replica: 2
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -102.348389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.348389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.363671 (E_RNA)
where:
Base-Base interactions energy: -65.943
where: short stacking energy: -26.793
Base-Backbone interact. energy: -2.082
local terms energy: -34.338573
where:
bonds (distance) C4'-P energy: -5.954
bonds (distance) P-C4' energy: -7.125
flat angles C4'-P-C4' energy: -8.564
flat angles P-C4'-P energy: -6.115
tors. eta vs tors. theta energy: -6.580
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: 9
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -98.394088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.394088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.409170 (E_RNA)
where:
Base-Base interactions energy: -68.139
where: short stacking energy: -24.370
Base-Backbone interact. energy: -0.481
local terms energy: -29.789172
where:
bonds (distance) C4'-P energy: -3.622
bonds (distance) P-C4' energy: -7.202
flat angles C4'-P-C4' energy: -6.923
flat angles P-C4'-P energy: -4.421
tors. eta vs tors. theta energy: -7.621
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: 5
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -96.212662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.212662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.212662 (E_RNA)
where:
Base-Base interactions energy: -64.714
where: short stacking energy: -22.252
Base-Backbone interact. energy: -0.004
local terms energy: -31.494429
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -8.175
flat angles C4'-P-C4' energy: -7.787
flat angles P-C4'-P energy: -2.995
tors. eta vs tors. theta energy: -4.018
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: 8, replica: 8
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -100.750568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.750568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.801436 (E_RNA)
where:
Base-Base interactions energy: -64.614
where: short stacking energy: -24.907
Base-Backbone interact. energy: -1.242
local terms energy: -34.945081
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -5.055
flat angles P-C4'-P energy: -4.945
tors. eta vs tors. theta energy: -8.247
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -91.117518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.117518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.117518 (E_RNA)
where:
Base-Base interactions energy: -65.382
where: short stacking energy: -24.707
Base-Backbone interact. energy: -0.021
local terms energy: -25.715060
where:
bonds (distance) C4'-P energy: -5.631
bonds (distance) P-C4' energy: -2.666
flat angles C4'-P-C4' energy: -6.038
flat angles P-C4'-P energy: -5.554
tors. eta vs tors. theta energy: -5.827
Dist. restrs. and SS energy: 0.000 (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: 70
Temperature: 1.350000
Total energy: -96.833418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.833418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.868145 (E_RNA)
where:
Base-Base interactions energy: -61.885
where: short stacking energy: -24.919
Base-Backbone interact. energy: -0.001
local terms energy: -34.982613
where:
bonds (distance) C4'-P energy: -6.478
bonds (distance) P-C4' energy: -8.023
flat angles C4'-P-C4' energy: -8.752
flat angles P-C4'-P energy: -5.906
tors. eta vs tors. theta energy: -5.823
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -103.061910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.061910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.178722 (E_RNA)
where:
Base-Base interactions energy: -65.059
where: short stacking energy: -25.700
Base-Backbone interact. energy: -0.311
local terms energy: -37.809240
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -6.876
flat angles P-C4'-P energy: -7.077
tors. eta vs tors. theta energy: -5.604
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: 2, replica: 6
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -107.977188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.977188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.987441 (E_RNA)
where:
Base-Base interactions energy: -69.695
where: short stacking energy: -28.392
Base-Backbone interact. energy: -1.159
local terms energy: -37.133135
where:
bonds (distance) C4'-P energy: -6.930
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -6.233
flat angles P-C4'-P energy: -7.244
tors. eta vs tors. theta energy: -7.903
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -100.255892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.255892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.306885 (E_RNA)
where:
Base-Base interactions energy: -67.360
where: short stacking energy: -21.307
Base-Backbone interact. energy: -0.457
local terms energy: -32.490026
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -6.192
flat angles C4'-P-C4' energy: -8.651
flat angles P-C4'-P energy: -1.078
tors. eta vs tors. theta energy: -8.679
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: 2
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -108.378188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.378188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.552243 (E_RNA)
where:
Base-Base interactions energy: -69.680
where: short stacking energy: -28.751
Base-Backbone interact. energy: -0.754
local terms energy: -38.118410
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -9.306
flat angles C4'-P-C4' energy: -8.573
flat angles P-C4'-P energy: -6.386
tors. eta vs tors. theta energy: -6.560
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -99.159627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.159627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.160987 (E_RNA)
where:
Base-Base interactions energy: -64.747
where: short stacking energy: -24.619
Base-Backbone interact. energy: -1.685
local terms energy: -32.729509
where:
bonds (distance) C4'-P energy: -7.547
bonds (distance) P-C4' energy: -7.519
flat angles C4'-P-C4' energy: -7.032
flat angles P-C4'-P energy: -4.427
tors. eta vs tors. theta energy: -6.205
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -100.227795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.227795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.227795 (E_RNA)
where:
Base-Base interactions energy: -65.513
where: short stacking energy: -21.841
Base-Backbone interact. energy: -0.012
local terms energy: -34.703468
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -8.259
flat angles P-C4'-P energy: -1.378
tors. eta vs tors. theta energy: -8.020
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -95.452753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.452753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.457129 (E_RNA)
where:
Base-Base interactions energy: -62.568
where: short stacking energy: -26.069
Base-Backbone interact. energy: -0.253
local terms energy: -32.635927
where:
bonds (distance) C4'-P energy: -7.286
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -5.650
flat angles P-C4'-P energy: -6.391
tors. eta vs tors. theta energy: -5.113
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -95.550920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.550920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.550920 (E_RNA)
where:
Base-Base interactions energy: -63.094
where: short stacking energy: -25.073
Base-Backbone interact. energy: -0.260
local terms energy: -32.197322
where:
bonds (distance) C4'-P energy: -4.478
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -8.652
flat angles P-C4'-P energy: -3.271
tors. eta vs tors. theta energy: -6.482
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: 8
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -95.279734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.279734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.320416 (E_RNA)
where:
Base-Base interactions energy: -64.528
where: short stacking energy: -28.148
Base-Backbone interact. energy: -0.060
local terms energy: -30.731721
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -5.064
flat angles C4'-P-C4' energy: -7.630
flat angles P-C4'-P energy: -2.442
tors. eta vs tors. theta energy: -8.409
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -92.928630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.928630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.049995 (E_RNA)
where:
Base-Base interactions energy: -57.384
where: short stacking energy: -22.912
Base-Backbone interact. energy: -2.047
local terms energy: -33.618942
where:
bonds (distance) C4'-P energy: -7.236
bonds (distance) P-C4' energy: -6.668
flat angles C4'-P-C4' energy: -5.548
flat angles P-C4'-P energy: -6.823
tors. eta vs tors. theta energy: -7.345
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -106.532753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.532753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.612878 (E_RNA)
where:
Base-Base interactions energy: -69.254
where: short stacking energy: -27.427
Base-Backbone interact. energy: -0.618
local terms energy: -36.740829
where:
bonds (distance) C4'-P energy: -5.610
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -7.024
flat angles P-C4'-P energy: -6.524
tors. eta vs tors. theta energy: -8.918
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -101.611493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.611493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.678238 (E_RNA)
where:
Base-Base interactions energy: -66.299
where: short stacking energy: -27.425
Base-Backbone interact. energy: -0.002
local terms energy: -35.377474
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -7.730
flat angles P-C4'-P energy: -5.931
tors. eta vs tors. theta energy: -5.865
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -109.034166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.034166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.064885 (E_RNA)
where:
Base-Base interactions energy: -71.684
where: short stacking energy: -30.935
Base-Backbone interact. energy: -1.284
local terms energy: -36.096851
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -6.901
flat angles P-C4'-P energy: -3.501
tors. eta vs tors. theta energy: -7.436
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -105.228426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.228426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.265404 (E_RNA)
where:
Base-Base interactions energy: -68.026
where: short stacking energy: -28.036
Base-Backbone interact. energy: -1.255
local terms energy: -35.984720
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -7.407
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -5.033
tors. eta vs tors. theta energy: -7.138
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -102.186134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.186134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.206726 (E_RNA)
where:
Base-Base interactions energy: -67.750
where: short stacking energy: -27.871
Base-Backbone interact. energy: -0.915
local terms energy: -33.542146
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -5.858
flat angles C4'-P-C4' energy: -7.656
flat angles P-C4'-P energy: -4.084
tors. eta vs tors. theta energy: -7.122
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -102.987179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.987179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.987179 (E_RNA)
where:
Base-Base interactions energy: -67.781
where: short stacking energy: -31.464
Base-Backbone interact. energy: -0.030
local terms energy: -35.176025
where:
bonds (distance) C4'-P energy: -7.009
bonds (distance) P-C4' energy: -7.860
flat angles C4'-P-C4' energy: -8.163
flat angles P-C4'-P energy: -5.052
tors. eta vs tors. theta energy: -7.092
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -91.469625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.469625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.489527 (E_RNA)
where:
Base-Base interactions energy: -58.638
where: short stacking energy: -22.401
Base-Backbone interact. energy: -0.928
local terms energy: -31.923921
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -7.745
flat angles C4'-P-C4' energy: -6.379
flat angles P-C4'-P energy: -4.908
tors. eta vs tors. theta energy: -5.010
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -95.048887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.048887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.136450 (E_RNA)
where:
Base-Base interactions energy: -64.490
where: short stacking energy: -23.424
Base-Backbone interact. energy: -0.037
local terms energy: -30.609003
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -8.256
flat angles C4'-P-C4' energy: -6.007
flat angles P-C4'-P energy: -3.208
tors. eta vs tors. theta energy: -5.045
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -97.302122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.302122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.368256 (E_RNA)
where:
Base-Base interactions energy: -64.614
where: short stacking energy: -27.529
Base-Backbone interact. energy: -0.539
local terms energy: -32.215772
where:
bonds (distance) C4'-P energy: -4.284
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -8.349
flat angles P-C4'-P energy: -4.879
tors. eta vs tors. theta energy: -5.122
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: 10, replica: 8
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -93.411379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.411379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.865606 (E_RNA)
where:
Base-Base interactions energy: -58.659
where: short stacking energy: -22.474
Base-Backbone interact. energy: -0.042
local terms energy: -35.163931
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -7.615
flat angles P-C4'-P energy: -3.983
tors. eta vs tors. theta energy: -6.529
Dist. restrs. and SS energy: 0.454 (S_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: 73
Temperature: 0.900000
Total energy: -109.327073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.327073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.327073 (E_RNA)
where:
Base-Base interactions energy: -72.142
where: short stacking energy: -27.826
Base-Backbone interact. energy: -2.037
local terms energy: -35.148677
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.023
flat angles C4'-P-C4' energy: -7.522
flat angles P-C4'-P energy: -4.470
tors. eta vs tors. theta energy: -7.730
Dist. restrs. and SS energy: 0.000 (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: 73
Temperature: 0.950000
Total energy: -102.973847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.973847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.022999 (E_RNA)
where:
Base-Base interactions energy: -70.283
where: short stacking energy: -31.040
Base-Backbone interact. energy: -0.001
local terms energy: -32.739487
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -5.254
flat angles C4'-P-C4' energy: -6.966
flat angles P-C4'-P energy: -3.668
tors. eta vs tors. theta energy: -8.650
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: 73
Temperature: 1.000000
Total energy: -103.832776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.832776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.856989 (E_RNA)
where:
Base-Base interactions energy: -71.711
where: short stacking energy: -25.046
Base-Backbone interact. energy: -0.081
local terms energy: -32.064995
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -7.365
flat angles P-C4'-P energy: -4.132
tors. eta vs tors. theta energy: -4.395
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: 5
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -110.981912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.981912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.987716 (E_RNA)
where:
Base-Base interactions energy: -73.458
where: short stacking energy: -29.428
Base-Backbone interact. energy: -0.545
local terms energy: -36.984764
where:
bonds (distance) C4'-P energy: -6.164
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.559
flat angles P-C4'-P energy: -3.575
tors. eta vs tors. theta energy: -9.362
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -103.114519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.114519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.114519 (E_RNA)
where:
Base-Base interactions energy: -66.212
where: short stacking energy: -25.495
Base-Backbone interact. energy: -0.001
local terms energy: -36.901333
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.877
flat angles P-C4'-P energy: -6.945
tors. eta vs tors. theta energy: -5.618
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -98.021251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.021251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.050888 (E_RNA)
where:
Base-Base interactions energy: -62.889
where: short stacking energy: -27.806
Base-Backbone interact. energy: -2.061
local terms energy: -33.101038
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -5.195
flat angles P-C4'-P energy: -5.689
tors. eta vs tors. theta energy: -5.958
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: 7, replica: 1
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -101.307587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.307587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.345625 (E_RNA)
where:
Base-Base interactions energy: -69.410
where: short stacking energy: -29.517
Base-Backbone interact. energy: -0.000
local terms energy: -31.934960
where:
bonds (distance) C4'-P energy: -6.665
bonds (distance) P-C4' energy: -5.805
flat angles C4'-P-C4' energy: -6.982
flat angles P-C4'-P energy: -3.058
tors. eta vs tors. theta energy: -9.425
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: 3
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -96.713697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.713697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.713697 (E_RNA)
where:
Base-Base interactions energy: -67.267
where: short stacking energy: -29.069
Base-Backbone interact. energy: -0.000
local terms energy: -29.446205
where:
bonds (distance) C4'-P energy: -6.868
bonds (distance) P-C4' energy: -6.090
flat angles C4'-P-C4' energy: -6.193
flat angles P-C4'-P energy: -3.937
tors. eta vs tors. theta energy: -6.359
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: 9, replica: 9
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -92.738876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.738876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.775163 (E_RNA)
where:
Base-Base interactions energy: -62.781
where: short stacking energy: -21.185
Base-Backbone interact. energy: -0.001
local terms energy: -29.993441
where:
bonds (distance) C4'-P energy: -7.099
bonds (distance) P-C4' energy: -6.134
flat angles C4'-P-C4' energy: -6.611
flat angles P-C4'-P energy: -4.929
tors. eta vs tors. theta energy: -5.220
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: 8
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -90.569104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.569104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.697332 (E_RNA)
where:
Base-Base interactions energy: -60.001
where: short stacking energy: -22.954
Base-Backbone interact. energy: -0.047
local terms energy: -30.648737
where:
bonds (distance) C4'-P energy: -6.069
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -4.891
flat angles P-C4'-P energy: -6.588
tors. eta vs tors. theta energy: -4.227
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -108.658821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.658821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.658821 (E_RNA)
where:
Base-Base interactions energy: -70.802
where: short stacking energy: -29.349
Base-Backbone interact. energy: -0.011
local terms energy: -37.846069
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -7.641
flat angles C4'-P-C4' energy: -7.385
flat angles P-C4'-P energy: -7.035
tors. eta vs tors. theta energy: -7.792
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -105.857598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.857598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.857598 (E_RNA)
where:
Base-Base interactions energy: -69.963
where: short stacking energy: -26.654
Base-Backbone interact. energy: -0.006
local terms energy: -35.888759
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.995
flat angles P-C4'-P energy: -5.525
tors. eta vs tors. theta energy: -6.435
Dist. restrs. and SS energy: 0.000 (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: 74
Temperature: 1.000000
Total energy: -101.107212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.107212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.113789 (E_RNA)
where:
Base-Base interactions energy: -68.069
where: short stacking energy: -31.491
Base-Backbone interact. energy: -0.017
local terms energy: -33.027487
where:
bonds (distance) C4'-P energy: -6.677
bonds (distance) P-C4' energy: -6.907
flat angles C4'-P-C4' energy: -8.286
flat angles P-C4'-P energy: -6.024
tors. eta vs tors. theta energy: -5.132
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -105.176923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.176923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.223644 (E_RNA)
where:
Base-Base interactions energy: -68.466
where: short stacking energy: -31.341
Base-Backbone interact. energy: -0.000
local terms energy: -36.757387
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -5.579
flat angles P-C4'-P energy: -6.602
tors. eta vs tors. theta energy: -9.029
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -102.076570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.076570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.170231 (E_RNA)
where:
Base-Base interactions energy: -70.010
where: short stacking energy: -30.124
Base-Backbone interact. energy: -1.028
local terms energy: -31.131764
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -6.257
flat angles C4'-P-C4' energy: -5.155
flat angles P-C4'-P energy: -3.571
tors. eta vs tors. theta energy: -8.677
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -99.843998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.843998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.849949 (E_RNA)
where:
Base-Base interactions energy: -69.099
where: short stacking energy: -27.111
Base-Backbone interact. energy: -0.487
local terms energy: -30.264204
where:
bonds (distance) C4'-P energy: -6.973
bonds (distance) P-C4' energy: -5.553
flat angles C4'-P-C4' energy: -7.935
flat angles P-C4'-P energy: -2.617
tors. eta vs tors. theta energy: -7.187
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -97.629591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.629591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.643543 (E_RNA)
where:
Base-Base interactions energy: -67.512
where: short stacking energy: -26.113
Base-Backbone interact. energy: 0.099
local terms energy: -30.230736
where:
bonds (distance) C4'-P energy: -5.390
bonds (distance) P-C4' energy: -6.664
flat angles C4'-P-C4' energy: -5.958
flat angles P-C4'-P energy: -5.155
tors. eta vs tors. theta energy: -7.063
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -104.555704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.555704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.653476 (E_RNA)
where:
Base-Base interactions energy: -72.425
where: short stacking energy: -30.128
Base-Backbone interact. energy: -0.021
local terms energy: -32.206983
where:
bonds (distance) C4'-P energy: -4.488
bonds (distance) P-C4' energy: -7.861
flat angles C4'-P-C4' energy: -8.762
flat angles P-C4'-P energy: -1.868
tors. eta vs tors. theta energy: -9.228
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -89.783279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.783279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.831519 (E_RNA)
where:
Base-Base interactions energy: -57.656
where: short stacking energy: -20.212
Base-Backbone interact. energy: -0.147
local terms energy: -32.028961
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.563
flat angles C4'-P-C4' energy: -7.703
flat angles P-C4'-P energy: -3.665
tors. eta vs tors. theta energy: -3.480
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: 10, replica: 9
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -89.586180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.586180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.619435 (E_RNA)
where:
Base-Base interactions energy: -55.926
where: short stacking energy: -21.021
Base-Backbone interact. energy: -0.009
local terms energy: -33.684521
where:
bonds (distance) C4'-P energy: -7.306
bonds (distance) P-C4' energy: -7.298
flat angles C4'-P-C4' energy: -7.823
flat angles P-C4'-P energy: -5.532
tors. eta vs tors. theta energy: -5.725
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: 2
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -110.649692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.649692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.792990 (E_RNA)
where:
Base-Base interactions energy: -72.499
where: short stacking energy: -29.979
Base-Backbone interact. energy: -1.525
local terms energy: -36.768689
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -6.346
flat angles C4'-P-C4' energy: -7.510
flat angles P-C4'-P energy: -6.729
tors. eta vs tors. theta energy: -7.370
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -106.613327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.613327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.649858 (E_RNA)
where:
Base-Base interactions energy: -68.596
where: short stacking energy: -26.248
Base-Backbone interact. energy: -0.104
local terms energy: -37.950228
where:
bonds (distance) C4'-P energy: -8.937
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -8.106
flat angles P-C4'-P energy: -7.136
tors. eta vs tors. theta energy: -3.953
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -107.032561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.032561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.192453 (E_RNA)
where:
Base-Base interactions energy: -70.048
where: short stacking energy: -29.725
Base-Backbone interact. energy: -0.944
local terms energy: -36.200641
where:
bonds (distance) C4'-P energy: -7.054
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.380
flat angles P-C4'-P energy: -4.814
tors. eta vs tors. theta energy: -8.865
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -103.788558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.788558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.939501 (E_RNA)
where:
Base-Base interactions energy: -69.182
where: short stacking energy: -28.345
Base-Backbone interact. energy: -0.757
local terms energy: -34.000814
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -6.971
flat angles C4'-P-C4' energy: -6.139
flat angles P-C4'-P energy: -5.877
tors. eta vs tors. theta energy: -6.503
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -106.405182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.405182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.405182 (E_RNA)
where:
Base-Base interactions energy: -70.364
where: short stacking energy: -27.123
Base-Backbone interact. energy: -2.271
local terms energy: -33.769953
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -4.194
flat angles P-C4'-P energy: -4.514
tors. eta vs tors. theta energy: -9.095
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -102.889852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.889852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.923088 (E_RNA)
where:
Base-Base interactions energy: -68.638
where: short stacking energy: -31.233
Base-Backbone interact. energy: -2.074
local terms energy: -32.211311
where:
bonds (distance) C4'-P energy: -6.975
bonds (distance) P-C4' energy: -6.378
flat angles C4'-P-C4' energy: -7.640
flat angles P-C4'-P energy: -3.528
tors. eta vs tors. theta energy: -7.691
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: 4
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -95.326919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.326919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.355768 (E_RNA)
where:
Base-Base interactions energy: -62.506
where: short stacking energy: -23.730
Base-Backbone interact. energy: -0.308
local terms energy: -32.541682
where:
bonds (distance) C4'-P energy: -5.986
bonds (distance) P-C4' energy: -8.618
flat angles C4'-P-C4' energy: -6.050
flat angles P-C4'-P energy: -5.827
tors. eta vs tors. theta energy: -6.060
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: 3
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -92.728308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.728308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.755471 (E_RNA)
where:
Base-Base interactions energy: -61.832
where: short stacking energy: -20.112
Base-Backbone interact. energy: -0.060
local terms energy: -30.863167
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -6.668
flat angles C4'-P-C4' energy: -7.619
flat angles P-C4'-P energy: -4.383
tors. eta vs tors. theta energy: -4.606
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: 8
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -92.012622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.012622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.026305 (E_RNA)
where:
Base-Base interactions energy: -62.457
where: short stacking energy: -24.651
Base-Backbone interact. energy: -0.296
local terms energy: -29.273162
where:
bonds (distance) C4'-P energy: -7.427
bonds (distance) P-C4' energy: -6.971
flat angles C4'-P-C4' energy: -8.174
flat angles P-C4'-P energy: 0.321
tors. eta vs tors. theta energy: -7.023
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -86.892353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.892353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.892353 (E_RNA)
where:
Base-Base interactions energy: -59.086
where: short stacking energy: -18.702
Base-Backbone interact. energy: -0.916
local terms energy: -26.890192
where:
bonds (distance) C4'-P energy: -6.769
bonds (distance) P-C4' energy: -4.559
flat angles C4'-P-C4' energy: -6.669
flat angles P-C4'-P energy: -3.270
tors. eta vs tors. theta energy: -5.623
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -105.257858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.257858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.291387 (E_RNA)
where:
Base-Base interactions energy: -68.590
where: short stacking energy: -27.976
Base-Backbone interact. energy: -0.078
local terms energy: -36.623275
where:
bonds (distance) C4'-P energy: -8.076
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -7.980
flat angles P-C4'-P energy: -4.948
tors. eta vs tors. theta energy: -6.303
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: 2
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -106.658173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.658173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.704115 (E_RNA)
where:
Base-Base interactions energy: -72.170
where: short stacking energy: -31.793
Base-Backbone interact. energy: -1.197
local terms energy: -33.337105
where:
bonds (distance) C4'-P energy: -5.759
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -7.627
flat angles P-C4'-P energy: -3.206
tors. eta vs tors. theta energy: -7.651
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: 10
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -105.983813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.983813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.983813 (E_RNA)
where:
Base-Base interactions energy: -70.556
where: short stacking energy: -30.403
Base-Backbone interact. energy: -0.013
local terms energy: -35.415233
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -5.333
flat angles C4'-P-C4' energy: -7.682
flat angles P-C4'-P energy: -5.342
tors. eta vs tors. theta energy: -8.709
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -102.499863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.499863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.579332 (E_RNA)
where:
Base-Base interactions energy: -64.496
where: short stacking energy: -25.896
Base-Backbone interact. energy: -0.025
local terms energy: -38.057731
where:
bonds (distance) C4'-P energy: -6.822
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -8.724
flat angles P-C4'-P energy: -5.814
tors. eta vs tors. theta energy: -7.145
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -104.101380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.101380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.101380 (E_RNA)
where:
Base-Base interactions energy: -69.427
where: short stacking energy: -28.686
Base-Backbone interact. energy: -1.521
local terms energy: -33.152901
where:
bonds (distance) C4'-P energy: -4.942
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -7.640
flat angles P-C4'-P energy: -5.048
tors. eta vs tors. theta energy: -6.225
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -101.536420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.536420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.633068 (E_RNA)
where:
Base-Base interactions energy: -64.694
where: short stacking energy: -29.099
Base-Backbone interact. energy: -0.000
local terms energy: -36.939126
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.129
flat angles P-C4'-P energy: -6.220
tors. eta vs tors. theta energy: -7.635
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -100.286660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.286660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.289726 (E_RNA)
where:
Base-Base interactions energy: -65.687
where: short stacking energy: -25.972
Base-Backbone interact. energy: -0.043
local terms energy: -34.559191
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -6.974
flat angles C4'-P-C4' energy: -5.849
flat angles P-C4'-P energy: -5.310
tors. eta vs tors. theta energy: -8.332
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: 3
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -89.333661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.333661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.599802 (E_RNA)
where:
Base-Base interactions energy: -56.974
where: short stacking energy: -23.722
Base-Backbone interact. energy: -0.046
local terms energy: -32.580089
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -6.151
flat angles P-C4'-P energy: -5.190
tors. eta vs tors. theta energy: -5.694
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: 9, replica: 9
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -94.346612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.346612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.510627 (E_RNA)
where:
Base-Base interactions energy: -63.975
where: short stacking energy: -29.112
Base-Backbone interact. energy: -0.660
local terms energy: -29.875675
where:
bonds (distance) C4'-P energy: -6.434
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -6.243
flat angles P-C4'-P energy: -5.181
tors. eta vs tors. theta energy: -3.377
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: 10, replica: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -97.330324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.330324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.395798 (E_RNA)
where:
Base-Base interactions energy: -66.675
where: short stacking energy: -28.364
Base-Backbone interact. energy: -1.522
local terms energy: -29.199124
where:
bonds (distance) C4'-P energy: -4.674
bonds (distance) P-C4' energy: -7.556
flat angles C4'-P-C4' energy: -2.825
flat angles P-C4'-P energy: -5.653
tors. eta vs tors. theta energy: -8.492
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -105.799051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.799051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.821833 (E_RNA)
where:
Base-Base interactions energy: -73.289
where: short stacking energy: -24.744
Base-Backbone interact. energy: -0.029
local terms energy: -32.503202
where:
bonds (distance) C4'-P energy: -7.067
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.151
flat angles P-C4'-P energy: -4.893
tors. eta vs tors. theta energy: -5.498
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -107.438352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.438352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.438352 (E_RNA)
where:
Base-Base interactions energy: -70.412
where: short stacking energy: -27.618
Base-Backbone interact. energy: -0.619
local terms energy: -36.408241
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -8.281
flat angles C4'-P-C4' energy: -7.878
flat angles P-C4'-P energy: -3.395
tors. eta vs tors. theta energy: -9.196
Dist. restrs. and SS energy: 0.000 (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: 77
Temperature: 1.000000
Total energy: -104.447626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.447626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.447626 (E_RNA)
where:
Base-Base interactions energy: -70.049
where: short stacking energy: -28.630
Base-Backbone interact. energy: -0.913
local terms energy: -33.485221
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -8.510
flat angles C4'-P-C4' energy: -7.546
flat angles P-C4'-P energy: -3.766
tors. eta vs tors. theta energy: -5.712
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -105.511971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.511971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.533653 (E_RNA)
where:
Base-Base interactions energy: -70.208
where: short stacking energy: -31.593
Base-Backbone interact. energy: -0.000
local terms energy: -35.325114
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -7.125
flat angles C4'-P-C4' energy: -6.043
flat angles P-C4'-P energy: -4.675
tors. eta vs tors. theta energy: -8.971
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: 6
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -106.186889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.186889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.186889 (E_RNA)
where:
Base-Base interactions energy: -67.309
where: short stacking energy: -27.598
Base-Backbone interact. energy: -0.772
local terms energy: -38.106342
where:
bonds (distance) C4'-P energy: -9.028
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -5.386
flat angles P-C4'-P energy: -6.779
tors. eta vs tors. theta energy: -8.086
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -100.010350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.010350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.010350 (E_RNA)
where:
Base-Base interactions energy: -68.561
where: short stacking energy: -27.090
Base-Backbone interact. energy: -0.048
local terms energy: -31.401956
where:
bonds (distance) C4'-P energy: -5.137
bonds (distance) P-C4' energy: -8.541
flat angles C4'-P-C4' energy: -5.336
flat angles P-C4'-P energy: -4.855
tors. eta vs tors. theta energy: -7.532
Dist. restrs. and SS energy: -0.000 (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: 77
Temperature: 1.200000
Total energy: -98.907727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.907727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.907727 (E_RNA)
where:
Base-Base interactions energy: -65.147
where: short stacking energy: -21.330
Base-Backbone interact. energy: -0.180
local terms energy: -33.580912
where:
bonds (distance) C4'-P energy: -6.052
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -6.233
flat angles P-C4'-P energy: -7.113
tors. eta vs tors. theta energy: -7.085
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -100.465358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.465358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.480437 (E_RNA)
where:
Base-Base interactions energy: -67.347
where: short stacking energy: -29.604
Base-Backbone interact. energy: -0.835
local terms energy: -32.297719
where:
bonds (distance) C4'-P energy: -6.852
bonds (distance) P-C4' energy: -5.364
flat angles C4'-P-C4' energy: -5.976
flat angles P-C4'-P energy: -5.749
tors. eta vs tors. theta energy: -8.356
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: 3
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -86.706081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.706081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.749322 (E_RNA)
where:
Base-Base interactions energy: -59.007
where: short stacking energy: -22.931
Base-Backbone interact. energy: -0.087
local terms energy: -27.655571
where:
bonds (distance) C4'-P energy: -5.385
bonds (distance) P-C4' energy: -7.541
flat angles C4'-P-C4' energy: -5.607
flat angles P-C4'-P energy: -3.286
tors. eta vs tors. theta energy: -5.836
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -83.695878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.695878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.712652 (E_RNA)
where:
Base-Base interactions energy: -51.284
where: short stacking energy: -22.764
Base-Backbone interact. energy: 0.200
local terms energy: -32.628593
where:
bonds (distance) C4'-P energy: -7.257
bonds (distance) P-C4' energy: -8.563
flat angles C4'-P-C4' energy: -6.671
flat angles P-C4'-P energy: -4.272
tors. eta vs tors. theta energy: -5.866
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -110.199907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.199907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.205425 (E_RNA)
where:
Base-Base interactions energy: -73.378
where: short stacking energy: -31.870
Base-Backbone interact. energy: -0.883
local terms energy: -35.944402
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -8.336
flat angles C4'-P-C4' energy: -7.957
flat angles P-C4'-P energy: -3.045
tors. eta vs tors. theta energy: -8.753
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -110.616307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.616307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.616307 (E_RNA)
where:
Base-Base interactions energy: -71.696
where: short stacking energy: -27.394
Base-Backbone interact. energy: -0.066
local terms energy: -38.853872
where:
bonds (distance) C4'-P energy: -7.795
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -8.771
flat angles P-C4'-P energy: -4.748
tors. eta vs tors. theta energy: -8.452
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -104.002136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.002136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.163452 (E_RNA)
where:
Base-Base interactions energy: -71.209
where: short stacking energy: -28.837
Base-Backbone interact. energy: -0.454
local terms energy: -32.500534
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -9.038
flat angles C4'-P-C4' energy: -4.674
flat angles P-C4'-P energy: -4.133
tors. eta vs tors. theta energy: -6.206
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: 4, replica: 2
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -100.399934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.399934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.399934 (E_RNA)
where:
Base-Base interactions energy: -68.391
where: short stacking energy: -21.711
Base-Backbone interact. energy: -0.091
local terms energy: -31.918254
where:
bonds (distance) C4'-P energy: -6.673
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -8.572
flat angles P-C4'-P energy: -4.202
tors. eta vs tors. theta energy: -3.155
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -99.029946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.029946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.065614 (E_RNA)
where:
Base-Base interactions energy: -64.608
where: short stacking energy: -26.323
Base-Backbone interact. energy: -1.547
local terms energy: -32.909673
where:
bonds (distance) C4'-P energy: -7.145
bonds (distance) P-C4' energy: -7.569
flat angles C4'-P-C4' energy: -8.327
flat angles P-C4'-P energy: -2.350
tors. eta vs tors. theta energy: -7.518
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: 6
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -93.943164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.943164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.981644 (E_RNA)
where:
Base-Base interactions energy: -60.388
where: short stacking energy: -28.637
Base-Backbone interact. energy: -0.412
local terms energy: -33.180948
where:
bonds (distance) C4'-P energy: -7.099
bonds (distance) P-C4' energy: -7.104
flat angles C4'-P-C4' energy: -8.609
flat angles P-C4'-P energy: -5.001
tors. eta vs tors. theta energy: -5.367
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -103.263168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.263168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.293920 (E_RNA)
where:
Base-Base interactions energy: -68.590
where: short stacking energy: -27.557
Base-Backbone interact. energy: -0.003
local terms energy: -34.700798
where:
bonds (distance) C4'-P energy: -5.543
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -8.800
flat angles P-C4'-P energy: -4.073
tors. eta vs tors. theta energy: -8.113
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -96.425211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.425211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.485528 (E_RNA)
where:
Base-Base interactions energy: -65.244
where: short stacking energy: -23.849
Base-Backbone interact. energy: -0.409
local terms energy: -30.833352
where:
bonds (distance) C4'-P energy: -7.037
bonds (distance) P-C4' energy: -7.281
flat angles C4'-P-C4' energy: -8.181
flat angles P-C4'-P energy: -3.878
tors. eta vs tors. theta energy: -4.457
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -91.062685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.062685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.128170 (E_RNA)
where:
Base-Base interactions energy: -61.447
where: short stacking energy: -22.191
Base-Backbone interact. energy: -0.075
local terms energy: -29.606260
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -6.830
flat angles C4'-P-C4' energy: -7.939
flat angles P-C4'-P energy: -2.928
tors. eta vs tors. theta energy: -4.926
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: 10, replica: 3
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -90.040514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.040514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.081494 (E_RNA)
where:
Base-Base interactions energy: -67.137
where: short stacking energy: -25.211
Base-Backbone interact. energy: -0.097
local terms energy: -22.847705
where:
bonds (distance) C4'-P energy: -6.293
bonds (distance) P-C4' energy: -6.164
flat angles C4'-P-C4' energy: -5.424
flat angles P-C4'-P energy: -0.322
tors. eta vs tors. theta energy: -4.644
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -104.721173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.721173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.966250 (E_RNA)
where:
Base-Base interactions energy: -71.183
where: short stacking energy: -29.536
Base-Backbone interact. energy: -0.021
local terms energy: -33.762431
where:
bonds (distance) C4'-P energy: -7.439
bonds (distance) P-C4' energy: -6.858
flat angles C4'-P-C4' energy: -7.834
flat angles P-C4'-P energy: -5.440
tors. eta vs tors. theta energy: -6.192
Dist. restrs. and SS energy: 0.245 (S_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: 79
Temperature: 0.950000
Total energy: -104.811162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.811162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.818188 (E_RNA)
where:
Base-Base interactions energy: -69.163
where: short stacking energy: -29.943
Base-Backbone interact. energy: -0.610
local terms energy: -35.044693
where:
bonds (distance) C4'-P energy: -7.364
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -7.516
flat angles P-C4'-P energy: -4.960
tors. eta vs tors. theta energy: -5.620
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -104.818728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.818728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.864308 (E_RNA)
where:
Base-Base interactions energy: -70.874
where: short stacking energy: -29.524
Base-Backbone interact. energy: -1.116
local terms energy: -32.874143
where:
bonds (distance) C4'-P energy: -5.883
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -8.970
flat angles P-C4'-P energy: -4.008
tors. eta vs tors. theta energy: -4.438
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: 79
Temperature: 1.050000
Total energy: -104.671758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.671758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.706310 (E_RNA)
where:
Base-Base interactions energy: -69.912
where: short stacking energy: -32.690
Base-Backbone interact. energy: -0.165
local terms energy: -34.629878
where:
bonds (distance) C4'-P energy: -6.976
bonds (distance) P-C4' energy: -8.045
flat angles C4'-P-C4' energy: -6.943
flat angles P-C4'-P energy: -3.799
tors. eta vs tors. theta energy: -8.868
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: 4
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -99.554886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.554886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.595294 (E_RNA)
where:
Base-Base interactions energy: -66.121
where: short stacking energy: -27.922
Base-Backbone interact. energy: -0.258
local terms energy: -33.216340
where:
bonds (distance) C4'-P energy: -6.425
bonds (distance) P-C4' energy: -8.112
flat angles C4'-P-C4' energy: -6.887
flat angles P-C4'-P energy: -3.083
tors. eta vs tors. theta energy: -8.710
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -97.221647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.221647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.265201 (E_RNA)
where:
Base-Base interactions energy: -65.949
where: short stacking energy: -25.108
Base-Backbone interact. energy: -1.842
local terms energy: -29.473822
where:
bonds (distance) C4'-P energy: -6.148
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -5.467
flat angles P-C4'-P energy: -5.950
tors. eta vs tors. theta energy: -3.051
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -100.779461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.779461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.779461 (E_RNA)
where:
Base-Base interactions energy: -67.062
where: short stacking energy: -24.999
Base-Backbone interact. energy: -0.424
local terms energy: -33.293676
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -6.593
flat angles C4'-P-C4' energy: -6.986
flat angles P-C4'-P energy: -4.763
tors. eta vs tors. theta energy: -6.619
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -95.383738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.383738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.497796 (E_RNA)
where:
Base-Base interactions energy: -62.936
where: short stacking energy: -26.606
Base-Backbone interact. energy: -0.366
local terms energy: -32.195429
where:
bonds (distance) C4'-P energy: -7.249
bonds (distance) P-C4' energy: -8.911
flat angles C4'-P-C4' energy: -7.051
flat angles P-C4'-P energy: -4.184
tors. eta vs tors. theta energy: -4.800
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -98.083856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.083856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.083856 (E_RNA)
where:
Base-Base interactions energy: -62.170
where: short stacking energy: -23.027
Base-Backbone interact. energy: -0.782
local terms energy: -35.131682
where:
bonds (distance) C4'-P energy: -6.689
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.350
flat angles P-C4'-P energy: -5.067
tors. eta vs tors. theta energy: -6.124
Dist. restrs. and SS energy: 0.000 (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: 79
Temperature: 1.350000
Total energy: -99.019765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.019765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.101744 (E_RNA)
where:
Base-Base interactions energy: -64.549
where: short stacking energy: -29.181
Base-Backbone interact. energy: -0.039
local terms energy: -34.513757
where:
bonds (distance) C4'-P energy: -6.611
bonds (distance) P-C4' energy: -8.097
flat angles C4'-P-C4' energy: -7.785
flat angles P-C4'-P energy: -3.451
tors. eta vs tors. theta energy: -8.571
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -107.612851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.612851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.700252 (E_RNA)
where:
Base-Base interactions energy: -72.639
where: short stacking energy: -29.669
Base-Backbone interact. energy: -0.000
local terms energy: -35.061306
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -5.403
flat angles P-C4'-P energy: -4.562
tors. eta vs tors. theta energy: -8.563
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -108.569264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.569264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.658856 (E_RNA)
where:
Base-Base interactions energy: -70.736
where: short stacking energy: -29.839
Base-Backbone interact. energy: -1.380
local terms energy: -36.543040
where:
bonds (distance) C4'-P energy: -8.139
bonds (distance) P-C4' energy: -8.535
flat angles C4'-P-C4' energy: -5.310
flat angles P-C4'-P energy: -6.656
tors. eta vs tors. theta energy: -7.904
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: 80
Temperature: 1.000000
Total energy: -101.495207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.495207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.521105 (E_RNA)
where:
Base-Base interactions energy: -65.528
where: short stacking energy: -25.762
Base-Backbone interact. energy: -1.124
local terms energy: -34.869250
where:
bonds (distance) C4'-P energy: -6.371
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -5.624
flat angles P-C4'-P energy: -6.125
tors. eta vs tors. theta energy: -7.160
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -105.028205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.028205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.044929 (E_RNA)
where:
Base-Base interactions energy: -68.202
where: short stacking energy: -28.570
Base-Backbone interact. energy: -0.530
local terms energy: -36.312858
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -8.440
flat angles C4'-P-C4' energy: -8.121
flat angles P-C4'-P energy: -3.666
tors. eta vs tors. theta energy: -8.675
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -104.494157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.494157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.597572 (E_RNA)
where:
Base-Base interactions energy: -68.581
where: short stacking energy: -26.698
Base-Backbone interact. energy: -0.539
local terms energy: -35.477282
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -6.640
flat angles C4'-P-C4' energy: -6.770
flat angles P-C4'-P energy: -5.003
tors. eta vs tors. theta energy: -8.375
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -96.710452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.710452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.769606 (E_RNA)
where:
Base-Base interactions energy: -63.632
where: short stacking energy: -27.858
Base-Backbone interact. energy: -0.516
local terms energy: -32.621343
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -8.035
flat angles C4'-P-C4' energy: -3.779
flat angles P-C4'-P energy: -5.769
tors. eta vs tors. theta energy: -7.479
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: 5
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -97.765567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.765567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.815108 (E_RNA)
where:
Base-Base interactions energy: -61.705
where: short stacking energy: -23.717
Base-Backbone interact. energy: -0.096
local terms energy: -36.014327
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -6.370
flat angles C4'-P-C4' energy: -6.958
flat angles P-C4'-P energy: -4.301
tors. eta vs tors. theta energy: -9.704
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: 6
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -102.151006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.151006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.242682 (E_RNA)
where:
Base-Base interactions energy: -64.404
where: short stacking energy: -26.920
Base-Backbone interact. energy: -0.184
local terms energy: -37.654586
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.091
flat angles C4'-P-C4' energy: -7.181
flat angles P-C4'-P energy: -4.821
tors. eta vs tors. theta energy: -9.059
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -94.509053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.509053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.724926 (E_RNA)
where:
Base-Base interactions energy: -65.504
where: short stacking energy: -26.376
Base-Backbone interact. energy: -0.378
local terms energy: -28.842510
where:
bonds (distance) C4'-P energy: -6.132
bonds (distance) P-C4' energy: -8.097
flat angles C4'-P-C4' energy: -5.083
flat angles P-C4'-P energy: -2.952
tors. eta vs tors. theta energy: -6.579
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: 8
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -98.389022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.389022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.496052 (E_RNA)
where:
Base-Base interactions energy: -61.647
where: short stacking energy: -26.493
Base-Backbone interact. energy: -0.479
local terms energy: -36.369661
where:
bonds (distance) C4'-P energy: -5.784
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -7.608
flat angles P-C4'-P energy: -5.819
tors. eta vs tors. theta energy: -8.333
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -110.068261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.068261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.208635 (E_RNA)
where:
Base-Base interactions energy: -70.020
where: short stacking energy: -27.376
Base-Backbone interact. energy: -0.109
local terms energy: -40.079596
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.118
flat angles P-C4'-P energy: -5.356
tors. eta vs tors. theta energy: -9.483
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -107.601065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.601065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.601065 (E_RNA)
where:
Base-Base interactions energy: -73.377
where: short stacking energy: -30.213
Base-Backbone interact. energy: -0.404
local terms energy: -33.820330
where:
bonds (distance) C4'-P energy: -5.556
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -4.827
flat angles P-C4'-P energy: -5.290
tors. eta vs tors. theta energy: -8.568
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -110.360352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.360352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.360352 (E_RNA)
where:
Base-Base interactions energy: -72.761
where: short stacking energy: -29.293
Base-Backbone interact. energy: -1.616
local terms energy: -35.982861
where:
bonds (distance) C4'-P energy: -8.234
bonds (distance) P-C4' energy: -7.389
flat angles C4'-P-C4' energy: -6.567
flat angles P-C4'-P energy: -5.586
tors. eta vs tors. theta energy: -8.207
Dist. restrs. and SS energy: 0.000 (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: 81
Temperature: 1.050000
Total energy: -102.557352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.557352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.565403 (E_RNA)
where:
Base-Base interactions energy: -66.174
where: short stacking energy: -25.814
Base-Backbone interact. energy: -1.441
local terms energy: -34.950334
where:
bonds (distance) C4'-P energy: -7.870
bonds (distance) P-C4' energy: -6.234
flat angles C4'-P-C4' energy: -7.443
flat angles P-C4'-P energy: -5.650
tors. eta vs tors. theta energy: -7.753
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -99.447993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.447993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.674813 (E_RNA)
where:
Base-Base interactions energy: -68.137
where: short stacking energy: -29.326
Base-Backbone interact. energy: -1.072
local terms energy: -30.465031
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -5.839
flat angles C4'-P-C4' energy: -3.940
flat angles P-C4'-P energy: -4.144
tors. eta vs tors. theta energy: -7.720
Dist. restrs. and SS energy: 0.227 (S_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: 81
Temperature: 1.150000
Total energy: -98.929862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.929862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.930169 (E_RNA)
where:
Base-Base interactions energy: -66.126
where: short stacking energy: -27.320
Base-Backbone interact. energy: -0.001
local terms energy: -32.803632
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -8.112
flat angles C4'-P-C4' energy: -7.050
flat angles P-C4'-P energy: -3.586
tors. eta vs tors. theta energy: -5.260
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -102.217405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.217405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.217405 (E_RNA)
where:
Base-Base interactions energy: -66.695
where: short stacking energy: -24.929
Base-Backbone interact. energy: -0.564
local terms energy: -34.958732
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -8.668
flat angles P-C4'-P energy: -4.678
tors. eta vs tors. theta energy: -4.560
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -97.645843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.645843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.719261 (E_RNA)
where:
Base-Base interactions energy: -64.408
where: short stacking energy: -24.435
Base-Backbone interact. energy: -0.001
local terms energy: -33.310495
where:
bonds (distance) C4'-P energy: -7.041
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -7.191
flat angles P-C4'-P energy: -1.149
tors. eta vs tors. theta energy: -9.508
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -97.386789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.386789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.386789 (E_RNA)
where:
Base-Base interactions energy: -66.787
where: short stacking energy: -26.162
Base-Backbone interact. energy: -0.910
local terms energy: -29.689628
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -4.352
flat angles C4'-P-C4' energy: -4.131
flat angles P-C4'-P energy: -7.037
tors. eta vs tors. theta energy: -7.099
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -84.678551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.678551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.690575 (E_RNA)
where:
Base-Base interactions energy: -60.509
where: short stacking energy: -23.007
Base-Backbone interact. energy: -0.042
local terms energy: -24.139755
where:
bonds (distance) C4'-P energy: -3.006
bonds (distance) P-C4' energy: -7.604
flat angles C4'-P-C4' energy: -7.223
flat angles P-C4'-P energy: -2.136
tors. eta vs tors. theta energy: -4.172
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -104.894361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.894361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.894361 (E_RNA)
where:
Base-Base interactions energy: -68.562
where: short stacking energy: -23.917
Base-Backbone interact. energy: -0.005
local terms energy: -36.327616
where:
bonds (distance) C4'-P energy: -7.228
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -7.561
flat angles P-C4'-P energy: -5.980
tors. eta vs tors. theta energy: -6.732
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -106.648265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.648265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.702238 (E_RNA)
where:
Base-Base interactions energy: -69.704
where: short stacking energy: -28.412
Base-Backbone interact. energy: -0.276
local terms energy: -36.722277
where:
bonds (distance) C4'-P energy: -7.278
bonds (distance) P-C4' energy: -9.098
flat angles C4'-P-C4' energy: -8.276
flat angles P-C4'-P energy: -3.915
tors. eta vs tors. theta energy: -8.156
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: 3, replica: 9
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -108.610634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.610634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.610634 (E_RNA)
where:
Base-Base interactions energy: -71.603
where: short stacking energy: -30.630
Base-Backbone interact. energy: -0.003
local terms energy: -37.005067
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -7.576
flat angles C4'-P-C4' energy: -8.219
flat angles P-C4'-P energy: -5.057
tors. eta vs tors. theta energy: -8.449
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -105.968976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.968976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.968976 (E_RNA)
where:
Base-Base interactions energy: -69.273
where: short stacking energy: -30.430
Base-Backbone interact. energy: -0.017
local terms energy: -36.679300
where:
bonds (distance) C4'-P energy: -5.465
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.336
flat angles P-C4'-P energy: -3.874
tors. eta vs tors. theta energy: -10.104
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -97.640424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.640424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.648308 (E_RNA)
where:
Base-Base interactions energy: -67.351
where: short stacking energy: -29.906
Base-Backbone interact. energy: -0.283
local terms energy: -30.013969
where:
bonds (distance) C4'-P energy: -6.855
bonds (distance) P-C4' energy: -1.940
flat angles C4'-P-C4' energy: -8.492
flat angles P-C4'-P energy: -6.080
tors. eta vs tors. theta energy: -6.647
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: 2
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -95.362213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.362213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.386254 (E_RNA)
where:
Base-Base interactions energy: -60.778
where: short stacking energy: -20.296
Base-Backbone interact. energy: -1.215
local terms energy: -33.393040
where:
bonds (distance) C4'-P energy: -6.243
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -6.962
flat angles P-C4'-P energy: -7.255
tors. eta vs tors. theta energy: -3.820
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -99.057990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.057990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.069577 (E_RNA)
where:
Base-Base interactions energy: -66.161
where: short stacking energy: -29.950
Base-Backbone interact. energy: -0.221
local terms energy: -32.688332
where:
bonds (distance) C4'-P energy: -6.532
bonds (distance) P-C4' energy: -8.218
flat angles C4'-P-C4' energy: -5.479
flat angles P-C4'-P energy: -5.169
tors. eta vs tors. theta energy: -7.290
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -96.234885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.234885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.344047 (E_RNA)
where:
Base-Base interactions energy: -63.048
where: short stacking energy: -24.641
Base-Backbone interact. energy: 0.390
local terms energy: -33.686280
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -7.169
flat angles P-C4'-P energy: -2.363
tors. eta vs tors. theta energy: -7.454
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: 9, replica: 6
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -97.888167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.888167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.891365 (E_RNA)
where:
Base-Base interactions energy: -68.058
where: short stacking energy: -26.676
Base-Backbone interact. energy: -0.773
local terms energy: -29.061182
where:
bonds (distance) C4'-P energy: -6.256
bonds (distance) P-C4' energy: -2.105
flat angles C4'-P-C4' energy: -7.885
flat angles P-C4'-P energy: -4.639
tors. eta vs tors. theta energy: -8.176
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: 8
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -85.386527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.386527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.386527 (E_RNA)
where:
Base-Base interactions energy: -55.098
where: short stacking energy: -18.676
Base-Backbone interact. energy: -0.062
local terms energy: -30.226640
where:
bonds (distance) C4'-P energy: -7.647
bonds (distance) P-C4' energy: -5.373
flat angles C4'-P-C4' energy: -8.051
flat angles P-C4'-P energy: -4.725
tors. eta vs tors. theta energy: -4.431
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -104.212129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.212129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.214801 (E_RNA)
where:
Base-Base interactions energy: -71.356
where: short stacking energy: -28.998
Base-Backbone interact. energy: -0.670
local terms energy: -32.189318
where:
bonds (distance) C4'-P energy: -4.984
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -8.790
flat angles P-C4'-P energy: -6.617
tors. eta vs tors. theta energy: -3.158
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: 83
Temperature: 0.950000
Total energy: -101.391556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.391556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.409410 (E_RNA)
where:
Base-Base interactions energy: -68.435
where: short stacking energy: -28.140
Base-Backbone interact. energy: -0.026
local terms energy: -32.948531
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.062
flat angles C4'-P-C4' energy: -5.043
flat angles P-C4'-P energy: -5.797
tors. eta vs tors. theta energy: -6.721
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -105.903228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.903228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.916643 (E_RNA)
where:
Base-Base interactions energy: -67.880
where: short stacking energy: -24.453
Base-Backbone interact. energy: -0.203
local terms energy: -37.834223
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -8.139
flat angles P-C4'-P energy: -5.936
tors. eta vs tors. theta energy: -6.946
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: 10
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -102.801442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.801442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.801442 (E_RNA)
where:
Base-Base interactions energy: -65.073
where: short stacking energy: -25.639
Base-Backbone interact. energy: -1.116
local terms energy: -36.612755
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -7.831
flat angles P-C4'-P energy: -4.984
tors. eta vs tors. theta energy: -7.067
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -96.233811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.233811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.302628 (E_RNA)
where:
Base-Base interactions energy: -58.703
where: short stacking energy: -21.168
Base-Backbone interact. energy: -2.125
local terms energy: -35.474584
where:
bonds (distance) C4'-P energy: -7.832
bonds (distance) P-C4' energy: -7.591
flat angles C4'-P-C4' energy: -9.247
flat angles P-C4'-P energy: -5.925
tors. eta vs tors. theta energy: -4.879
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -104.876447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.876447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.876447 (E_RNA)
where:
Base-Base interactions energy: -69.263
where: short stacking energy: -29.756
Base-Backbone interact. energy: -0.272
local terms energy: -35.340807
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -5.085
flat angles P-C4'-P energy: -4.982
tors. eta vs tors. theta energy: -8.600
Dist. restrs. and SS energy: 0.000 (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: 83
Temperature: 1.200000
Total energy: -102.444351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.444351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.492738 (E_RNA)
where:
Base-Base interactions energy: -66.753
where: short stacking energy: -26.777
Base-Backbone interact. energy: -1.000
local terms energy: -34.739596
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -5.113
flat angles C4'-P-C4' energy: -6.536
flat angles P-C4'-P energy: -6.833
tors. eta vs tors. theta energy: -8.049
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: 6
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -99.263010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.263010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.538467 (E_RNA)
where:
Base-Base interactions energy: -63.322
where: short stacking energy: -23.424
Base-Backbone interact. energy: -0.989
local terms energy: -35.227797
where:
bonds (distance) C4'-P energy: -7.571
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -8.677
flat angles P-C4'-P energy: -5.081
tors. eta vs tors. theta energy: -6.143
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -94.848653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.848653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.917082 (E_RNA)
where:
Base-Base interactions energy: -60.055
where: short stacking energy: -28.147
Base-Backbone interact. energy: -0.178
local terms energy: -34.684431
where:
bonds (distance) C4'-P energy: -5.928
bonds (distance) P-C4' energy: -7.572
flat angles C4'-P-C4' energy: -8.004
flat angles P-C4'-P energy: -5.667
tors. eta vs tors. theta energy: -7.513
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: 8
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -89.840147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.840147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.999480 (E_RNA)
where:
Base-Base interactions energy: -56.880
where: short stacking energy: -22.433
Base-Backbone interact. energy: -0.048
local terms energy: -33.071880
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -8.541
flat angles C4'-P-C4' energy: -5.677
flat angles P-C4'-P energy: -6.224
tors. eta vs tors. theta energy: -5.646
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: 1, replica: 9
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -109.770110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.770110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.770856 (E_RNA)
where:
Base-Base interactions energy: -70.658
where: short stacking energy: -28.756
Base-Backbone interact. energy: -0.067
local terms energy: -39.045901
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -7.598
flat angles P-C4'-P energy: -6.616
tors. eta vs tors. theta energy: -8.284
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: 84
Temperature: 0.950000
Total energy: -108.418092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.418092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.443225 (E_RNA)
where:
Base-Base interactions energy: -70.192
where: short stacking energy: -30.221
Base-Backbone interact. energy: -0.021
local terms energy: -38.229841
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -6.506
flat angles P-C4'-P energy: -4.975
tors. eta vs tors. theta energy: -10.009
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -105.022276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.022276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.030769 (E_RNA)
where:
Base-Base interactions energy: -67.388
where: short stacking energy: -24.907
Base-Backbone interact. energy: -0.380
local terms energy: -37.262811
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -8.351
flat angles C4'-P-C4' energy: -8.332
flat angles P-C4'-P energy: -5.025
tors. eta vs tors. theta energy: -8.472
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: 1
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -103.113478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.113478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.113478 (E_RNA)
where:
Base-Base interactions energy: -69.886
where: short stacking energy: -28.020
Base-Backbone interact. energy: -0.283
local terms energy: -32.945004
where:
bonds (distance) C4'-P energy: -9.020
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.093
flat angles P-C4'-P energy: -1.155
tors. eta vs tors. theta energy: -5.328
Dist. restrs. and SS energy: 0.000 (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: 84
Temperature: 1.100000
Total energy: -102.522636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.522636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.522636 (E_RNA)
where:
Base-Base interactions energy: -71.340
where: short stacking energy: -29.513
Base-Backbone interact. energy: -0.292
local terms energy: -30.891108
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -4.998
flat angles C4'-P-C4' energy: -5.226
flat angles P-C4'-P energy: -4.664
tors. eta vs tors. theta energy: -8.825
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -99.517182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.517182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.517182 (E_RNA)
where:
Base-Base interactions energy: -65.008
where: short stacking energy: -28.420
Base-Backbone interact. energy: -1.047
local terms energy: -33.462540
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -6.153
flat angles C4'-P-C4' energy: -9.003
flat angles P-C4'-P energy: -6.609
tors. eta vs tors. theta energy: -3.931
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -100.950753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.950753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.005278 (E_RNA)
where:
Base-Base interactions energy: -67.374
where: short stacking energy: -25.937
Base-Backbone interact. energy: -0.900
local terms energy: -32.730946
where:
bonds (distance) C4'-P energy: -7.369
bonds (distance) P-C4' energy: -4.870
flat angles C4'-P-C4' energy: -7.105
flat angles P-C4'-P energy: -7.213
tors. eta vs tors. theta energy: -6.173
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -98.785649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.785649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.796571 (E_RNA)
where:
Base-Base interactions energy: -70.017
where: short stacking energy: -27.885
Base-Backbone interact. energy: -0.002
local terms energy: -28.777038
where:
bonds (distance) C4'-P energy: -7.253
bonds (distance) P-C4' energy: -7.407
flat angles C4'-P-C4' energy: -4.914
flat angles P-C4'-P energy: -3.685
tors. eta vs tors. theta energy: -5.519
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: 84
Temperature: 1.300000
Total energy: -94.240439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.240439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.283955 (E_RNA)
where:
Base-Base interactions energy: -57.520
where: short stacking energy: -21.956
Base-Backbone interact. energy: -0.027
local terms energy: -36.737186
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -7.833
flat angles C4'-P-C4' energy: -9.134
flat angles P-C4'-P energy: -5.326
tors. eta vs tors. theta energy: -6.876
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -72.604708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.604708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -73.852063 (E_RNA)
where:
Base-Base interactions energy: -45.684
where: short stacking energy: -14.494
Base-Backbone interact. energy: -0.012
local terms energy: -28.156412
where:
bonds (distance) C4'-P energy: -6.930
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -7.863
flat angles P-C4'-P energy: -2.807
tors. eta vs tors. theta energy: -3.223
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -106.867166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.867166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.875394 (E_RNA)
where:
Base-Base interactions energy: -74.968
where: short stacking energy: -29.804
Base-Backbone interact. energy: -0.761
local terms energy: -31.145830
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -7.722
flat angles C4'-P-C4' energy: -4.856
flat angles P-C4'-P energy: -2.750
tors. eta vs tors. theta energy: -8.168
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -106.096726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.096726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.177520 (E_RNA)
where:
Base-Base interactions energy: -69.141
where: short stacking energy: -25.366
Base-Backbone interact. energy: -0.002
local terms energy: -37.034960
where:
bonds (distance) C4'-P energy: -7.567
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -6.741
flat angles P-C4'-P energy: -5.739
tors. eta vs tors. theta energy: -8.606
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -106.022820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.022820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.094851 (E_RNA)
where:
Base-Base interactions energy: -68.955
where: short stacking energy: -29.680
Base-Backbone interact. energy: -0.194
local terms energy: -36.945534
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -8.614
flat angles P-C4'-P energy: -5.633
tors. eta vs tors. theta energy: -6.689
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: 4, replica: 1
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -104.968172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.968172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.991709 (E_RNA)
where:
Base-Base interactions energy: -70.333
where: short stacking energy: -29.918
Base-Backbone interact. energy: -0.000
local terms energy: -34.658726
where:
bonds (distance) C4'-P energy: -7.249
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -7.810
flat angles P-C4'-P energy: -4.280
tors. eta vs tors. theta energy: -7.603
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -100.043040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.043040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.057460 (E_RNA)
where:
Base-Base interactions energy: -64.540
where: short stacking energy: -22.370
Base-Backbone interact. energy: -0.739
local terms energy: -34.778149
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -9.595
flat angles C4'-P-C4' energy: -6.839
flat angles P-C4'-P energy: -4.713
tors. eta vs tors. theta energy: -6.018
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: 6, replica: 6
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -99.827029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.827029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.827029 (E_RNA)
where:
Base-Base interactions energy: -64.177
where: short stacking energy: -24.212
Base-Backbone interact. energy: -0.383
local terms energy: -35.267314
where:
bonds (distance) C4'-P energy: -6.317
bonds (distance) P-C4' energy: -7.262
flat angles C4'-P-C4' energy: -7.612
flat angles P-C4'-P energy: -6.808
tors. eta vs tors. theta energy: -7.268
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -100.633958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.633958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.847643 (E_RNA)
where:
Base-Base interactions energy: -62.871
where: short stacking energy: -23.700
Base-Backbone interact. energy: -0.090
local terms energy: -37.887316
where:
bonds (distance) C4'-P energy: -8.043
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -8.079
flat angles P-C4'-P energy: -4.926
tors. eta vs tors. theta energy: -7.715
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: 8, replica: 5
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -97.613855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.613855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.651826 (E_RNA)
where:
Base-Base interactions energy: -60.060
where: short stacking energy: -21.523
Base-Backbone interact. energy: -0.524
local terms energy: -37.068059
where:
bonds (distance) C4'-P energy: -6.648
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.398
flat angles P-C4'-P energy: -4.879
tors. eta vs tors. theta energy: -8.242
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: 2
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -94.454262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.454262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.582156 (E_RNA)
where:
Base-Base interactions energy: -59.995
where: short stacking energy: -21.805
Base-Backbone interact. energy: -0.042
local terms energy: -34.544541
where:
bonds (distance) C4'-P energy: -7.364
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.654
flat angles P-C4'-P energy: -4.699
tors. eta vs tors. theta energy: -7.166
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -77.512779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.512779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.549251 (E_RNA)
where:
Base-Base interactions energy: -52.796
where: short stacking energy: -25.069
Base-Backbone interact. energy: -0.118
local terms energy: -24.635650
where:
bonds (distance) C4'-P energy: -6.106
bonds (distance) P-C4' energy: -7.873
flat angles C4'-P-C4' energy: -3.772
flat angles P-C4'-P energy: -4.584
tors. eta vs tors. theta energy: -2.300
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -109.434096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.434096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.434096 (E_RNA)
where:
Base-Base interactions energy: -72.964
where: short stacking energy: -32.203
Base-Backbone interact. energy: -0.288
local terms energy: -36.182095
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -7.809
flat angles C4'-P-C4' energy: -6.977
flat angles P-C4'-P energy: -4.794
tors. eta vs tors. theta energy: -8.953
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: 2, replica: 9
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -110.598030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.598030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.625524 (E_RNA)
where:
Base-Base interactions energy: -71.651
where: short stacking energy: -27.335
Base-Backbone interact. energy: -0.122
local terms energy: -38.852475
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.628
flat angles C4'-P-C4' energy: -5.959
flat angles P-C4'-P energy: -6.571
tors. eta vs tors. theta energy: -10.290
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: 1
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -106.059449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.059449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.108512 (E_RNA)
where:
Base-Base interactions energy: -68.490
where: short stacking energy: -27.536
Base-Backbone interact. energy: -1.236
local terms energy: -36.382916
where:
bonds (distance) C4'-P energy: -8.076
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.818
flat angles P-C4'-P energy: -6.705
tors. eta vs tors. theta energy: -5.890
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: 7
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -103.507905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.507905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.597702 (E_RNA)
where:
Base-Base interactions energy: -69.859
where: short stacking energy: -29.101
Base-Backbone interact. energy: -2.369
local terms energy: -31.370458
where:
bonds (distance) C4'-P energy: -5.891
bonds (distance) P-C4' energy: -6.635
flat angles C4'-P-C4' energy: -6.067
flat angles P-C4'-P energy: -5.075
tors. eta vs tors. theta energy: -7.702
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: 5, replica: 6
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -102.295991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.295991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.295991 (E_RNA)
where:
Base-Base interactions energy: -68.621
where: short stacking energy: -27.718
Base-Backbone interact. energy: -0.015
local terms energy: -33.660532
where:
bonds (distance) C4'-P energy: -4.761
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -8.665
flat angles P-C4'-P energy: -4.230
tors. eta vs tors. theta energy: -7.834
Dist. restrs. and SS energy: 0.000 (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: 86
Temperature: 1.150000
Total energy: -95.541008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.541008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.708337 (E_RNA)
where:
Base-Base interactions energy: -61.920
where: short stacking energy: -26.520
Base-Backbone interact. energy: -0.535
local terms energy: -33.252992
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -7.425
flat angles C4'-P-C4' energy: -7.478
flat angles P-C4'-P energy: -5.688
tors. eta vs tors. theta energy: -5.020
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: 4
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -95.678149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.678149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.760576 (E_RNA)
where:
Base-Base interactions energy: -63.596
where: short stacking energy: -26.666
Base-Backbone interact. energy: -0.060
local terms energy: -32.104155
where:
bonds (distance) C4'-P energy: -6.699
bonds (distance) P-C4' energy: -6.060
flat angles C4'-P-C4' energy: -8.532
flat angles P-C4'-P energy: -2.168
tors. eta vs tors. theta energy: -8.645
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -90.808962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.808962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.992599 (E_RNA)
where:
Base-Base interactions energy: -59.843
where: short stacking energy: -21.357
Base-Backbone interact. energy: -0.713
local terms energy: -30.436869
where:
bonds (distance) C4'-P energy: -5.386
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -7.446
flat angles P-C4'-P energy: -4.932
tors. eta vs tors. theta energy: -5.337
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -88.995947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.995947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.043883 (E_RNA)
where:
Base-Base interactions energy: -56.543
where: short stacking energy: -20.073
Base-Backbone interact. energy: -0.318
local terms energy: -32.182854
where:
bonds (distance) C4'-P energy: -7.266
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -7.792
flat angles P-C4'-P energy: -6.758
tors. eta vs tors. theta energy: -2.844
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: 10, replica: 8
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -86.816584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.816584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.970046 (E_RNA)
where:
Base-Base interactions energy: -55.541
where: short stacking energy: -23.548
Base-Backbone interact. energy: -0.002
local terms energy: -31.427269
where:
bonds (distance) C4'-P energy: -7.969
bonds (distance) P-C4' energy: -5.088
flat angles C4'-P-C4' energy: -7.010
flat angles P-C4'-P energy: -4.696
tors. eta vs tors. theta energy: -6.664
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: 1, replica: 10
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -106.386337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.386337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.423093 (E_RNA)
where:
Base-Base interactions energy: -72.115
where: short stacking energy: -28.670
Base-Backbone interact. energy: -0.064
local terms energy: -34.244685
where:
bonds (distance) C4'-P energy: -6.309
bonds (distance) P-C4' energy: -8.277
flat angles C4'-P-C4' energy: -8.311
flat angles P-C4'-P energy: -1.942
tors. eta vs tors. theta energy: -9.406
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -105.648977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.648977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.660777 (E_RNA)
where:
Base-Base interactions energy: -71.994
where: short stacking energy: -29.644
Base-Backbone interact. energy: -0.003
local terms energy: -33.663414
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -7.150
flat angles C4'-P-C4' energy: -6.594
flat angles P-C4'-P energy: -4.409
tors. eta vs tors. theta energy: -8.207
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -106.790021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.790021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.790021 (E_RNA)
where:
Base-Base interactions energy: -69.797
where: short stacking energy: -28.535
Base-Backbone interact. energy: -1.291
local terms energy: -35.701605
where:
bonds (distance) C4'-P energy: -7.695
bonds (distance) P-C4' energy: -5.951
flat angles C4'-P-C4' energy: -7.222
flat angles P-C4'-P energy: -6.149
tors. eta vs tors. theta energy: -8.684
Dist. restrs. and SS energy: 0.000 (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: 87
Temperature: 1.050000
Total energy: -104.638681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.638681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.646193 (E_RNA)
where:
Base-Base interactions energy: -69.595
where: short stacking energy: -30.960
Base-Backbone interact. energy: -1.379
local terms energy: -33.672168
where:
bonds (distance) C4'-P energy: -4.582
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -6.103
flat angles P-C4'-P energy: -5.857
tors. eta vs tors. theta energy: -8.751
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -98.167868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.167868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.206764 (E_RNA)
where:
Base-Base interactions energy: -63.741
where: short stacking energy: -25.987
Base-Backbone interact. energy: -0.002
local terms energy: -34.464422
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -8.183
flat angles C4'-P-C4' energy: -6.615
flat angles P-C4'-P energy: -5.723
tors. eta vs tors. theta energy: -5.858
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -99.814106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.814106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.894268 (E_RNA)
where:
Base-Base interactions energy: -65.419
where: short stacking energy: -30.381
Base-Backbone interact. energy: -0.005
local terms energy: -34.469682
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -7.255
flat angles C4'-P-C4' energy: -8.390
flat angles P-C4'-P energy: -3.733
tors. eta vs tors. theta energy: -7.505
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: 7, replica: 3
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -98.019257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.019257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.033380 (E_RNA)
where:
Base-Base interactions energy: -67.210
where: short stacking energy: -24.295
Base-Backbone interact. energy: -0.760
local terms energy: -30.063160
where:
bonds (distance) C4'-P energy: -6.549
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -7.132
flat angles P-C4'-P energy: -2.494
tors. eta vs tors. theta energy: -5.509
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -95.553424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.553424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.604455 (E_RNA)
where:
Base-Base interactions energy: -62.857
where: short stacking energy: -28.116
Base-Backbone interact. energy: -0.560
local terms energy: -32.187494
where:
bonds (distance) C4'-P energy: -6.442
bonds (distance) P-C4' energy: -7.760
flat angles C4'-P-C4' energy: -5.952
flat angles P-C4'-P energy: -5.214
tors. eta vs tors. theta energy: -6.819
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -100.671502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.671502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.844660 (E_RNA)
where:
Base-Base interactions energy: -68.854
where: short stacking energy: -27.665
Base-Backbone interact. energy: -0.858
local terms energy: -31.132121
where:
bonds (distance) C4'-P energy: -2.496
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.385
flat angles P-C4'-P energy: -5.497
tors. eta vs tors. theta energy: -6.857
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: 8
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -82.516409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.516409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.516409 (E_RNA)
where:
Base-Base interactions energy: -54.411
where: short stacking energy: -16.723
Base-Backbone interact. energy: -0.340
local terms energy: -27.765173
where:
bonds (distance) C4'-P energy: -6.549
bonds (distance) P-C4' energy: -7.731
flat angles C4'-P-C4' energy: -5.455
flat angles P-C4'-P energy: -2.607
tors. eta vs tors. theta energy: -5.423
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: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -106.397350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.397350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.410579 (E_RNA)
where:
Base-Base interactions energy: -71.335
where: short stacking energy: -29.783
Base-Backbone interact. energy: -0.001
local terms energy: -35.075020
where:
bonds (distance) C4'-P energy: -7.037
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -6.741
flat angles P-C4'-P energy: -5.472
tors. eta vs tors. theta energy: -6.014
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: 10
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -106.117671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.117671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.163263 (E_RNA)
where:
Base-Base interactions energy: -70.466
where: short stacking energy: -26.952
Base-Backbone interact. energy: -0.759
local terms energy: -34.938666
where:
bonds (distance) C4'-P energy: -8.859
bonds (distance) P-C4' energy: -8.118
flat angles C4'-P-C4' energy: -7.664
flat angles P-C4'-P energy: -6.026
tors. eta vs tors. theta energy: -4.272
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: 7
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -107.631929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.631929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.775393 (E_RNA)
where:
Base-Base interactions energy: -73.354
where: short stacking energy: -30.461
Base-Backbone interact. energy: -1.145
local terms energy: -33.276320
where:
bonds (distance) C4'-P energy: -5.141
bonds (distance) P-C4' energy: -8.351
flat angles C4'-P-C4' energy: -6.226
flat angles P-C4'-P energy: -5.174
tors. eta vs tors. theta energy: -8.384
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: 4, replica: 9
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -104.228997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.228997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.244130 (E_RNA)
where:
Base-Base interactions energy: -67.794
where: short stacking energy: -26.167
Base-Backbone interact. energy: -0.929
local terms energy: -35.521991
where:
bonds (distance) C4'-P energy: -6.943
bonds (distance) P-C4' energy: -9.807
flat angles C4'-P-C4' energy: -5.851
flat angles P-C4'-P energy: -5.919
tors. eta vs tors. theta energy: -7.002
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: 88
Temperature: 1.100000
Total energy: -102.374547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.374547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.392539 (E_RNA)
where:
Base-Base interactions energy: -70.197
where: short stacking energy: -29.367
Base-Backbone interact. energy: -0.001
local terms energy: -32.194566
where:
bonds (distance) C4'-P energy: -6.060
bonds (distance) P-C4' energy: -6.876
flat angles C4'-P-C4' energy: -6.128
flat angles P-C4'-P energy: -5.248
tors. eta vs tors. theta energy: -7.883
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: 6
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -102.591457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.591457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.636275 (E_RNA)
where:
Base-Base interactions energy: -65.137
where: short stacking energy: -27.338
Base-Backbone interact. energy: -0.398
local terms energy: -37.101703
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -9.517
flat angles P-C4'-P energy: -4.995
tors. eta vs tors. theta energy: -7.512
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: 3
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -97.788245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.788245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.798684 (E_RNA)
where:
Base-Base interactions energy: -62.748
where: short stacking energy: -26.136
Base-Backbone interact. energy: -1.823
local terms energy: -33.228189
where:
bonds (distance) C4'-P energy: -6.321
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -6.602
flat angles P-C4'-P energy: -4.453
tors. eta vs tors. theta energy: -6.768
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -96.790755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.790755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.790755 (E_RNA)
where:
Base-Base interactions energy: -65.112
where: short stacking energy: -26.967
Base-Backbone interact. energy: -1.870
local terms energy: -29.808492
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -5.216
flat angles C4'-P-C4' energy: -4.221
flat angles P-C4'-P energy: -7.477
tors. eta vs tors. theta energy: -5.112
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -92.871656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.871656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.893258 (E_RNA)
where:
Base-Base interactions energy: -64.708
where: short stacking energy: -23.119
Base-Backbone interact. energy: -0.002
local terms energy: -28.182823
where:
bonds (distance) C4'-P energy: -6.094
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.230
flat angles P-C4'-P energy: -0.484
tors. eta vs tors. theta energy: -5.502
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -89.692408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.692408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.706452 (E_RNA)
where:
Base-Base interactions energy: -61.472
where: short stacking energy: -26.618
Base-Backbone interact. energy: -0.000
local terms energy: -28.233999
where:
bonds (distance) C4'-P energy: -6.777
bonds (distance) P-C4' energy: -6.263
flat angles C4'-P-C4' energy: -6.780
flat angles P-C4'-P energy: -2.634
tors. eta vs tors. theta energy: -5.781
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: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -106.701023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.701023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.727559 (E_RNA)
where:
Base-Base interactions energy: -69.275
where: short stacking energy: -26.786
Base-Backbone interact. energy: -0.588
local terms energy: -36.864330
where:
bonds (distance) C4'-P energy: -7.435
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.722
flat angles P-C4'-P energy: -5.089
tors. eta vs tors. theta energy: -7.532
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: 7
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -107.769165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.769165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.769165 (E_RNA)
where:
Base-Base interactions energy: -69.878
where: short stacking energy: -29.327
Base-Backbone interact. energy: -0.412
local terms energy: -37.479059
where:
bonds (distance) C4'-P energy: -8.487
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -7.916
flat angles P-C4'-P energy: -5.479
tors. eta vs tors. theta energy: -6.727
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -103.736251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.736251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.768695 (E_RNA)
where:
Base-Base interactions energy: -65.714
where: short stacking energy: -26.278
Base-Backbone interact. energy: -0.445
local terms energy: -37.608748
where:
bonds (distance) C4'-P energy: -7.260
bonds (distance) P-C4' energy: -9.122
flat angles C4'-P-C4' energy: -8.366
flat angles P-C4'-P energy: -6.837
tors. eta vs tors. theta energy: -6.023
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -103.264213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.264213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.274185 (E_RNA)
where:
Base-Base interactions energy: -68.082
where: short stacking energy: -26.064
Base-Backbone interact. energy: -0.130
local terms energy: -35.061557
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -7.372
flat angles P-C4'-P energy: -5.495
tors. eta vs tors. theta energy: -5.817
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -101.593852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.593852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.593852 (E_RNA)
where:
Base-Base interactions energy: -69.178
where: short stacking energy: -25.526
Base-Backbone interact. energy: -0.028
local terms energy: -32.388353
where:
bonds (distance) C4'-P energy: -5.473
bonds (distance) P-C4' energy: -7.115
flat angles C4'-P-C4' energy: -7.457
flat angles P-C4'-P energy: -4.216
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: 6, replica: 3
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -97.184254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.184254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.184254 (E_RNA)
where:
Base-Base interactions energy: -61.977
where: short stacking energy: -21.374
Base-Backbone interact. energy: -0.000
local terms energy: -35.206914
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -8.348
flat angles C4'-P-C4' energy: -7.751
flat angles P-C4'-P energy: -5.265
tors. eta vs tors. theta energy: -5.883
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -102.138340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.138340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.139184 (E_RNA)
where:
Base-Base interactions energy: -67.257
where: short stacking energy: -32.220
Base-Backbone interact. energy: -0.003
local terms energy: -34.879871
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -6.107
flat angles C4'-P-C4' energy: -8.989
flat angles P-C4'-P energy: -6.218
tors. eta vs tors. theta energy: -6.093
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -95.793975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.793975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.817353 (E_RNA)
where:
Base-Base interactions energy: -63.230
where: short stacking energy: -27.257
Base-Backbone interact. energy: -0.007
local terms energy: -32.579729
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -7.985
flat angles C4'-P-C4' energy: -6.830
flat angles P-C4'-P energy: -3.321
tors. eta vs tors. theta energy: -7.212
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: 8
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -93.192073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.192073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.390860 (E_RNA)
where:
Base-Base interactions energy: -56.764
where: short stacking energy: -22.670
Base-Backbone interact. energy: -0.173
local terms energy: -36.453548
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -8.038
flat angles P-C4'-P energy: -4.415
tors. eta vs tors. theta energy: -7.283
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: 5
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -91.692167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.692167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.692167 (E_RNA)
where:
Base-Base interactions energy: -65.260
where: short stacking energy: -26.458
Base-Backbone interact. energy: -0.000
local terms energy: -26.431433
where:
bonds (distance) C4'-P energy: -5.211
bonds (distance) P-C4' energy: -6.016
flat angles C4'-P-C4' energy: -5.064
flat angles P-C4'-P energy: -4.533
tors. eta vs tors. theta energy: -5.607
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -101.793007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.793007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.793007 (E_RNA)
where:
Base-Base interactions energy: -68.384
where: short stacking energy: -31.833
Base-Backbone interact. energy: -0.574
local terms energy: -32.834446
where:
bonds (distance) C4'-P energy: -8.164
bonds (distance) P-C4' energy: -7.714
flat angles C4'-P-C4' energy: -4.848
flat angles P-C4'-P energy: -5.806
tors. eta vs tors. theta energy: -6.303
Dist. restrs. and SS energy: -0.000 (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: -108.276629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.276629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.281566 (E_RNA)
where:
Base-Base interactions energy: -71.168
where: short stacking energy: -29.020
Base-Backbone interact. energy: -0.385
local terms energy: -36.728916
where:
bonds (distance) C4'-P energy: -7.791
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -6.291
flat angles P-C4'-P energy: -6.979
tors. eta vs tors. theta energy: -7.004
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: 4
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -103.289276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.289276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.327182 (E_RNA)
where:
Base-Base interactions energy: -66.740
where: short stacking energy: -21.848
Base-Backbone interact. energy: -0.028
local terms energy: -36.559421
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -8.690
flat angles P-C4'-P energy: -4.296
tors. eta vs tors. theta energy: -7.926
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: 10
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -104.551908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.551908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.564904 (E_RNA)
where:
Base-Base interactions energy: -71.165
where: short stacking energy: -28.144
Base-Backbone interact. energy: -0.455
local terms energy: -32.945236
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -7.168
flat angles P-C4'-P energy: -2.260
tors. eta vs tors. theta energy: -6.945
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -104.084728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.084728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.106557 (E_RNA)
where:
Base-Base interactions energy: -70.592
where: short stacking energy: -30.088
Base-Backbone interact. energy: -0.029
local terms energy: -33.485441
where:
bonds (distance) C4'-P energy: -5.713
bonds (distance) P-C4' energy: -6.849
flat angles C4'-P-C4' energy: -9.095
flat angles P-C4'-P energy: -3.188
tors. eta vs tors. theta energy: -8.640
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -107.189031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.189031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.189031 (E_RNA)
where:
Base-Base interactions energy: -67.661
where: short stacking energy: -23.274
Base-Backbone interact. energy: -0.627
local terms energy: -38.900578
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -7.975
flat angles P-C4'-P energy: -3.876
tors. eta vs tors. theta energy: -9.056
Dist. restrs. and SS energy: 0.000 (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: 90
Temperature: 1.200000
Total energy: -103.118610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.118610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.128655 (E_RNA)
where:
Base-Base interactions energy: -67.223
where: short stacking energy: -28.380
Base-Backbone interact. energy: -1.058
local terms energy: -34.847865
where:
bonds (distance) C4'-P energy: -8.164
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -7.729
flat angles P-C4'-P energy: -3.393
tors. eta vs tors. theta energy: -6.239
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -97.971166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.971166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.986643 (E_RNA)
where:
Base-Base interactions energy: -66.336
where: short stacking energy: -27.365
Base-Backbone interact. energy: -0.794
local terms energy: -30.857292
where:
bonds (distance) C4'-P energy: -3.639
bonds (distance) P-C4' energy: -6.907
flat angles C4'-P-C4' energy: -8.108
flat angles P-C4'-P energy: -4.958
tors. eta vs tors. theta energy: -7.245
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: 8
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -93.092299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.092299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.144289 (E_RNA)
where:
Base-Base interactions energy: -63.230
where: short stacking energy: -23.971
Base-Backbone interact. energy: -0.207
local terms energy: -29.707772
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -2.054
flat angles C4'-P-C4' energy: -7.509
flat angles P-C4'-P energy: -6.762
tors. eta vs tors. theta energy: -5.228
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: 5
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -91.955781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.955781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.119559 (E_RNA)
where:
Base-Base interactions energy: -60.986
where: short stacking energy: -22.921
Base-Backbone interact. energy: -0.280
local terms energy: -30.852832
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -6.797
flat angles C4'-P-C4' energy: -8.725
flat angles P-C4'-P energy: -3.462
tors. eta vs tors. theta energy: -3.643
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: 1, replica: 7
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -106.287496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.287496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.291807 (E_RNA)
where:
Base-Base interactions energy: -67.034
where: short stacking energy: -29.914
Base-Backbone interact. energy: -0.003
local terms energy: -39.254118
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.612
flat angles P-C4'-P energy: -7.076
tors. eta vs tors. theta energy: -6.150
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: 4
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -109.288482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.288482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.292349 (E_RNA)
where:
Base-Base interactions energy: -74.382
where: short stacking energy: -29.870
Base-Backbone interact. energy: -0.540
local terms energy: -34.370221
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -5.955
flat angles P-C4'-P energy: -2.927
tors. eta vs tors. theta energy: -8.038
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -105.147815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.147815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.180156 (E_RNA)
where:
Base-Base interactions energy: -69.989
where: short stacking energy: -30.260
Base-Backbone interact. energy: -0.263
local terms energy: -34.928041
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -7.272
flat angles C4'-P-C4' energy: -6.042
flat angles P-C4'-P energy: -6.499
tors. eta vs tors. theta energy: -7.396
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -107.944635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.944635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.097866 (E_RNA)
where:
Base-Base interactions energy: -67.463
where: short stacking energy: -28.512
Base-Backbone interact. energy: -1.623
local terms energy: -39.011704
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -8.908
flat angles C4'-P-C4' energy: -7.312
flat angles P-C4'-P energy: -5.212
tors. eta vs tors. theta energy: -9.487
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: 5, replica: 3
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -103.796564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.796564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.814689 (E_RNA)
where:
Base-Base interactions energy: -67.107
where: short stacking energy: -27.911
Base-Backbone interact. energy: -1.373
local terms energy: -35.334743
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -6.313
flat angles P-C4'-P energy: -2.896
tors. eta vs tors. theta energy: -9.074
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: 9
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -98.070714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.070714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.091654 (E_RNA)
where:
Base-Base interactions energy: -65.684
where: short stacking energy: -28.969
Base-Backbone interact. energy: -1.667
local terms energy: -30.740933
where:
bonds (distance) C4'-P energy: -1.871
bonds (distance) P-C4' energy: -8.672
flat angles C4'-P-C4' energy: -6.067
flat angles P-C4'-P energy: -6.140
tors. eta vs tors. theta energy: -7.991
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: 2
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -93.119008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.119008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.186207 (E_RNA)
where:
Base-Base interactions energy: -64.162
where: short stacking energy: -27.906
Base-Backbone interact. energy: -0.005
local terms energy: -29.018944
where:
bonds (distance) C4'-P energy: -3.183
bonds (distance) P-C4' energy: -7.202
flat angles C4'-P-C4' energy: -7.253
flat angles P-C4'-P energy: -5.013
tors. eta vs tors. theta energy: -6.369
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -98.743907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.743907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.841893 (E_RNA)
where:
Base-Base interactions energy: -65.070
where: short stacking energy: -27.395
Base-Backbone interact. energy: -0.510
local terms energy: -33.262773
where:
bonds (distance) C4'-P energy: -6.292
bonds (distance) P-C4' energy: -6.125
flat angles C4'-P-C4' energy: -7.805
flat angles P-C4'-P energy: -6.704
tors. eta vs tors. theta energy: -6.336
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -91.801973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.801973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.881462 (E_RNA)
where:
Base-Base interactions energy: -58.422
where: short stacking energy: -22.368
Base-Backbone interact. energy: -0.621
local terms energy: -32.838584
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -7.045
flat angles C4'-P-C4' energy: -5.105
flat angles P-C4'-P energy: -4.538
tors. eta vs tors. theta energy: -7.639
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -54.877204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -54.877204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -57.541766 (E_RNA)
where:
Base-Base interactions energy: -28.703
where: short stacking energy: -20.584
Base-Backbone interact. energy: -0.071
local terms energy: -28.767402
where:
bonds (distance) C4'-P energy: -7.550
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -5.411
flat angles P-C4'-P energy: -4.510
tors. eta vs tors. theta energy: -1.950
Dist. restrs. and SS energy: 2.665 (S_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: 92
Temperature: 0.900000
Total energy: -110.571868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.571868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.588474 (E_RNA)
where:
Base-Base interactions energy: -71.706
where: short stacking energy: -31.626
Base-Backbone interact. energy: -0.544
local terms energy: -38.338969
where:
bonds (distance) C4'-P energy: -6.827
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -8.183
flat angles P-C4'-P energy: -5.498
tors. eta vs tors. theta energy: -8.981
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -111.570192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.570192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.589647 (E_RNA)
where:
Base-Base interactions energy: -73.144
where: short stacking energy: -30.870
Base-Backbone interact. energy: -1.684
local terms energy: -36.761799
where:
bonds (distance) C4'-P energy: -5.982
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -7.662
flat angles P-C4'-P energy: -6.601
tors. eta vs tors. theta energy: -8.138
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: 1
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -104.214201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.214201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.214201 (E_RNA)
where:
Base-Base interactions energy: -69.263
where: short stacking energy: -31.160
Base-Backbone interact. energy: -0.000
local terms energy: -34.951151
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -5.684
flat angles P-C4'-P energy: -4.799
tors. eta vs tors. theta energy: -9.092
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -105.058847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.058847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.107383 (E_RNA)
where:
Base-Base interactions energy: -66.821
where: short stacking energy: -22.957
Base-Backbone interact. energy: -0.912
local terms energy: -37.373851
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -9.038
flat angles C4'-P-C4' energy: -7.612
flat angles P-C4'-P energy: -5.813
tors. eta vs tors. theta energy: -6.871
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: 9
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -97.563908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.563908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.588821 (E_RNA)
where:
Base-Base interactions energy: -66.080
where: short stacking energy: -28.426
Base-Backbone interact. energy: -0.042
local terms energy: -31.466041
where:
bonds (distance) C4'-P energy: -6.702
bonds (distance) P-C4' energy: -6.867
flat angles C4'-P-C4' energy: -6.483
flat angles P-C4'-P energy: -3.429
tors. eta vs tors. theta energy: -7.985
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -95.737086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.737086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.832555 (E_RNA)
where:
Base-Base interactions energy: -62.863
where: short stacking energy: -29.687
Base-Backbone interact. energy: -0.908
local terms energy: -32.061370
where:
bonds (distance) C4'-P energy: -5.973
bonds (distance) P-C4' energy: -7.425
flat angles C4'-P-C4' energy: -7.525
flat angles P-C4'-P energy: -4.989
tors. eta vs tors. theta energy: -6.149
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: 7, replica: 6
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -90.577965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.577965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.601800 (E_RNA)
where:
Base-Base interactions energy: -62.977
where: short stacking energy: -25.117
Base-Backbone interact. energy: -0.052
local terms energy: -27.573285
where:
bonds (distance) C4'-P energy: -5.750
bonds (distance) P-C4' energy: -4.070
flat angles C4'-P-C4' energy: -8.135
flat angles P-C4'-P energy: -3.288
tors. eta vs tors. theta energy: -6.331
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: 2
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -93.346099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.346099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.492037 (E_RNA)
where:
Base-Base interactions energy: -65.818
where: short stacking energy: -29.547
Base-Backbone interact. energy: -0.562
local terms energy: -27.112745
where:
bonds (distance) C4'-P energy: -4.731
bonds (distance) P-C4' energy: -3.501
flat angles C4'-P-C4' energy: -7.945
flat angles P-C4'-P energy: -3.726
tors. eta vs tors. theta energy: -7.209
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: 9, replica: 5
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -94.342795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.342795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.342795 (E_RNA)
where:
Base-Base interactions energy: -66.489
where: short stacking energy: -28.212
Base-Backbone interact. energy: -0.140
local terms energy: -27.713573
where:
bonds (distance) C4'-P energy: -6.897
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -4.044
flat angles P-C4'-P energy: -3.309
tors. eta vs tors. theta energy: -5.677
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -90.766087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.766087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.831253 (E_RNA)
where:
Base-Base interactions energy: -62.435
where: short stacking energy: -21.715
Base-Backbone interact. energy: -0.077
local terms energy: -28.319642
where:
bonds (distance) C4'-P energy: -6.947
bonds (distance) P-C4' energy: -4.754
flat angles C4'-P-C4' energy: -5.042
flat angles P-C4'-P energy: -3.207
tors. eta vs tors. theta energy: -8.370
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -109.127160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.127160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.142092 (E_RNA)
where:
Base-Base interactions energy: -71.253
where: short stacking energy: -30.544
Base-Backbone interact. energy: -1.300
local terms energy: -36.589563
where:
bonds (distance) C4'-P energy: -6.487
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -5.842
flat angles P-C4'-P energy: -5.969
tors. eta vs tors. theta energy: -9.422
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: 7
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -111.081655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.081655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.291025 (E_RNA)
where:
Base-Base interactions energy: -73.073
where: short stacking energy: -29.074
Base-Backbone interact. energy: -1.202
local terms energy: -37.015577
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -8.218
flat angles C4'-P-C4' energy: -6.184
flat angles P-C4'-P energy: -6.715
tors. eta vs tors. theta energy: -8.223
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: 3, replica: 1
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -103.044815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.044815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.044815 (E_RNA)
where:
Base-Base interactions energy: -68.356
where: short stacking energy: -25.623
Base-Backbone interact. energy: -0.000
local terms energy: -34.689029
where:
bonds (distance) C4'-P energy: -7.518
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -6.668
flat angles P-C4'-P energy: -5.528
tors. eta vs tors. theta energy: -6.955
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -103.270004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.270004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.270004 (E_RNA)
where:
Base-Base interactions energy: -69.798
where: short stacking energy: -29.514
Base-Backbone interact. energy: 0.526
local terms energy: -33.997675
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -6.849
flat angles C4'-P-C4' energy: -7.468
flat angles P-C4'-P energy: -5.477
tors. eta vs tors. theta energy: -5.639
Dist. restrs. and SS energy: 0.000 (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: 93
Temperature: 1.100000
Total energy: -95.993511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.993511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.993511 (E_RNA)
where:
Base-Base interactions energy: -66.742
where: short stacking energy: -23.342
Base-Backbone interact. energy: 1.108
local terms energy: -30.359834
where:
bonds (distance) C4'-P energy: -4.661
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.992
flat angles P-C4'-P energy: -3.122
tors. eta vs tors. theta energy: -5.493
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -102.964374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.964374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.998478 (E_RNA)
where:
Base-Base interactions energy: -70.682
where: short stacking energy: -29.182
Base-Backbone interact. energy: -1.284
local terms energy: -31.031796
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -6.421
flat angles C4'-P-C4' energy: -7.176
flat angles P-C4'-P energy: -4.273
tors. eta vs tors. theta energy: -5.210
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -102.464356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.464356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.464356 (E_RNA)
where:
Base-Base interactions energy: -64.739
where: short stacking energy: -25.906
Base-Backbone interact. energy: -0.911
local terms energy: -36.814151
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.150
flat angles C4'-P-C4' energy: -9.457
flat angles P-C4'-P energy: -3.876
tors. eta vs tors. theta energy: -6.936
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -97.195621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.195621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.463233 (E_RNA)
where:
Base-Base interactions energy: -64.101
where: short stacking energy: -26.881
Base-Backbone interact. energy: -0.013
local terms energy: -33.349082
where:
bonds (distance) C4'-P energy: -7.028
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -7.587
flat angles P-C4'-P energy: -4.182
tors. eta vs tors. theta energy: -6.151
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -94.819443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.819443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.883952 (E_RNA)
where:
Base-Base interactions energy: -70.017
where: short stacking energy: -29.694
Base-Backbone interact. energy: -0.152
local terms energy: -24.714962
where:
bonds (distance) C4'-P energy: -2.716
bonds (distance) P-C4' energy: -5.963
flat angles C4'-P-C4' energy: -4.796
flat angles P-C4'-P energy: -6.012
tors. eta vs tors. theta energy: -5.229
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: 10, replica: 8
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -82.179188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.179188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.305105 (E_RNA)
where:
Base-Base interactions energy: -52.207
where: short stacking energy: -18.192
Base-Backbone interact. energy: -0.836
local terms energy: -29.262015
where:
bonds (distance) C4'-P energy: -2.699
bonds (distance) P-C4' energy: -9.821
flat angles C4'-P-C4' energy: -7.007
flat angles P-C4'-P energy: -2.930
tors. eta vs tors. theta energy: -6.806
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: 1, replica: 7
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -110.030298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.030298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.030298 (E_RNA)
where:
Base-Base interactions energy: -69.893
where: short stacking energy: -29.786
Base-Backbone interact. energy: -1.078
local terms energy: -39.059855
where:
bonds (distance) C4'-P energy: -6.813
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -8.939
flat angles P-C4'-P energy: -5.663
tors. eta vs tors. theta energy: -8.818
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -105.871164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.871164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.965562 (E_RNA)
where:
Base-Base interactions energy: -70.315
where: short stacking energy: -27.632
Base-Backbone interact. energy: -0.004
local terms energy: -35.646082
where:
bonds (distance) C4'-P energy: -5.671
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -7.839
flat angles P-C4'-P energy: -4.473
tors. eta vs tors. theta energy: -8.808
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: 3, replica: 9
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -105.144437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.144437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.167100 (E_RNA)
where:
Base-Base interactions energy: -70.616
where: short stacking energy: -29.749
Base-Backbone interact. energy: -0.213
local terms energy: -34.338992
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -6.918
flat angles P-C4'-P energy: -5.105
tors. eta vs tors. theta energy: -7.423
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: 1
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -104.120482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.120482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.141904 (E_RNA)
where:
Base-Base interactions energy: -69.127
where: short stacking energy: -30.746
Base-Backbone interact. energy: -1.245
local terms energy: -33.769804
where:
bonds (distance) C4'-P energy: -5.332
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -7.290
flat angles P-C4'-P energy: -5.273
tors. eta vs tors. theta energy: -7.254
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: 6
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -103.909639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.909639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.298009 (E_RNA)
where:
Base-Base interactions energy: -66.283
where: short stacking energy: -27.871
Base-Backbone interact. energy: -0.934
local terms energy: -37.081385
where:
bonds (distance) C4'-P energy: -7.206
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.811
flat angles P-C4'-P energy: -6.577
tors. eta vs tors. theta energy: -6.590
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -97.402339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.402339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.435227 (E_RNA)
where:
Base-Base interactions energy: -66.389
where: short stacking energy: -24.320
Base-Backbone interact. energy: 0.909
local terms energy: -31.954993
where:
bonds (distance) C4'-P energy: -6.371
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.374
flat angles P-C4'-P energy: -5.378
tors. eta vs tors. theta energy: -4.937
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: 5
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -97.680019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.680019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.775516 (E_RNA)
where:
Base-Base interactions energy: -69.454
where: short stacking energy: -27.809
Base-Backbone interact. energy: -0.005
local terms energy: -28.316949
where:
bonds (distance) C4'-P energy: -7.382
bonds (distance) P-C4' energy: -6.156
flat angles C4'-P-C4' energy: -6.039
flat angles P-C4'-P energy: -2.526
tors. eta vs tors. theta energy: -6.214
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -95.983574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.983574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.983574 (E_RNA)
where:
Base-Base interactions energy: -64.141
where: short stacking energy: -22.871
Base-Backbone interact. energy: -0.052
local terms energy: -31.790567
where:
bonds (distance) C4'-P energy: -6.433
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -4.916
flat angles P-C4'-P energy: -5.458
tors. eta vs tors. theta energy: -5.853
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -94.818983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.818983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.818983 (E_RNA)
where:
Base-Base interactions energy: -63.382
where: short stacking energy: -23.554
Base-Backbone interact. energy: -1.182
local terms energy: -30.254843
where:
bonds (distance) C4'-P energy: -5.137
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -6.391
flat angles P-C4'-P energy: -4.306
tors. eta vs tors. theta energy: -5.995
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -91.513921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.513921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.589278 (E_RNA)
where:
Base-Base interactions energy: -65.320
where: short stacking energy: -23.393
Base-Backbone interact. energy: -0.292
local terms energy: -25.977436
where:
bonds (distance) C4'-P energy: -1.957
bonds (distance) P-C4' energy: -6.222
flat angles C4'-P-C4' energy: -6.799
flat angles P-C4'-P energy: -3.059
tors. eta vs tors. theta energy: -7.942
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -106.760065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.760065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.789630 (E_RNA)
where:
Base-Base interactions energy: -70.577
where: short stacking energy: -28.553
Base-Backbone interact. energy: 0.261
local terms energy: -36.473580
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -6.584
flat angles P-C4'-P energy: -5.215
tors. eta vs tors. theta energy: -8.449
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -109.244211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.244211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.299523 (E_RNA)
where:
Base-Base interactions energy: -72.210
where: short stacking energy: -30.122
Base-Backbone interact. energy: -0.863
local terms energy: -36.226997
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -5.708
flat angles P-C4'-P energy: -4.200
tors. eta vs tors. theta energy: -8.774
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -107.760988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.760988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.760988 (E_RNA)
where:
Base-Base interactions energy: -71.713
where: short stacking energy: -28.115
Base-Backbone interact. energy: -0.435
local terms energy: -35.612836
where:
bonds (distance) C4'-P energy: -7.679
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -5.498
flat angles P-C4'-P energy: -5.292
tors. eta vs tors. theta energy: -7.563
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -106.303186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.303186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.303186 (E_RNA)
where:
Base-Base interactions energy: -71.947
where: short stacking energy: -28.330
Base-Backbone interact. energy: -1.331
local terms energy: -33.025098
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -4.476
flat angles P-C4'-P energy: -5.091
tors. eta vs tors. theta energy: -6.878
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -105.376645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.376645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.376645 (E_RNA)
where:
Base-Base interactions energy: -71.078
where: short stacking energy: -28.461
Base-Backbone interact. energy: -1.456
local terms energy: -32.842845
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -6.843
flat angles C4'-P-C4' energy: -6.007
flat angles P-C4'-P energy: -6.230
tors. eta vs tors. theta energy: -6.204
Dist. restrs. and SS energy: 0.000 (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: 95
Temperature: 1.150000
Total energy: -97.621999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.621999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.621999 (E_RNA)
where:
Base-Base interactions energy: -67.448
where: short stacking energy: -27.273
Base-Backbone interact. energy: -0.402
local terms energy: -29.771891
where:
bonds (distance) C4'-P energy: -3.159
bonds (distance) P-C4' energy: -6.671
flat angles C4'-P-C4' energy: -7.923
flat angles P-C4'-P energy: -5.235
tors. eta vs tors. theta energy: -6.784
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -101.563943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.563943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.580589 (E_RNA)
where:
Base-Base interactions energy: -69.497
where: short stacking energy: -28.722
Base-Backbone interact. energy: -1.527
local terms energy: -30.556685
where:
bonds (distance) C4'-P energy: -6.123
bonds (distance) P-C4' energy: -7.752
flat angles C4'-P-C4' energy: -5.152
flat angles P-C4'-P energy: -3.946
tors. eta vs tors. theta energy: -7.584
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -94.331071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.331071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.476312 (E_RNA)
where:
Base-Base interactions energy: -62.280
where: short stacking energy: -24.210
Base-Backbone interact. energy: -0.612
local terms energy: -31.584380
where:
bonds (distance) C4'-P energy: -5.568
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.992
flat angles P-C4'-P energy: -4.553
tors. eta vs tors. theta energy: -4.891
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: 9, replica: 3
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -88.477833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.477833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.920153 (E_RNA)
where:
Base-Base interactions energy: -57.994
where: short stacking energy: -20.871
Base-Backbone interact. energy: -0.019
local terms energy: -30.907497
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -7.266
flat angles C4'-P-C4' energy: -7.133
flat angles P-C4'-P energy: -2.891
tors. eta vs tors. theta energy: -5.950
Dist. restrs. and SS energy: 0.442 (S_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: 95
Temperature: 1.350000
Total energy: -88.853391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.853391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.869709 (E_RNA)
where:
Base-Base interactions energy: -60.501
where: short stacking energy: -22.393
Base-Backbone interact. energy: -0.105
local terms energy: -28.263323
where:
bonds (distance) C4'-P energy: -6.591
bonds (distance) P-C4' energy: -4.029
flat angles C4'-P-C4' energy: -8.620
flat angles P-C4'-P energy: -4.777
tors. eta vs tors. theta energy: -4.247
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -110.251509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.251509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.256950 (E_RNA)
where:
Base-Base interactions energy: -73.424
where: short stacking energy: -31.146
Base-Backbone interact. energy: 0.186
local terms energy: -37.019404
where:
bonds (distance) C4'-P energy: -7.907
bonds (distance) P-C4' energy: -7.830
flat angles C4'-P-C4' energy: -7.189
flat angles P-C4'-P energy: -5.976
tors. eta vs tors. theta energy: -8.117
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: 7
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -105.854552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.854552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.877355 (E_RNA)
where:
Base-Base interactions energy: -68.107
where: short stacking energy: -26.999
Base-Backbone interact. energy: -0.972
local terms energy: -36.798994
where:
bonds (distance) C4'-P energy: -6.826
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -7.347
flat angles P-C4'-P energy: -5.769
tors. eta vs tors. theta energy: -7.270
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: 96
Temperature: 1.000000
Total energy: -104.902010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.902010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.920399 (E_RNA)
where:
Base-Base interactions energy: -68.235
where: short stacking energy: -28.416
Base-Backbone interact. energy: -0.004
local terms energy: -36.681697
where:
bonds (distance) C4'-P energy: -5.364
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.675
flat angles P-C4'-P energy: -6.166
tors. eta vs tors. theta energy: -8.392
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -100.981572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.981572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.028640 (E_RNA)
where:
Base-Base interactions energy: -64.026
where: short stacking energy: -23.239
Base-Backbone interact. energy: -0.949
local terms energy: -36.053693
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -7.928
flat angles C4'-P-C4' energy: -6.164
flat angles P-C4'-P energy: -6.784
tors. eta vs tors. theta energy: -7.412
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -100.024021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.024021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.024021 (E_RNA)
where:
Base-Base interactions energy: -67.446
where: short stacking energy: -24.032
Base-Backbone interact. energy: -0.600
local terms energy: -31.978850
where:
bonds (distance) C4'-P energy: -4.607
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -6.270
flat angles P-C4'-P energy: -4.917
tors. eta vs tors. theta energy: -7.975
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -99.373992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.373992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.508581 (E_RNA)
where:
Base-Base interactions energy: -67.459
where: short stacking energy: -28.123
Base-Backbone interact. energy: -0.090
local terms energy: -31.960064
where:
bonds (distance) C4'-P energy: -5.403
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -5.374
flat angles P-C4'-P energy: -4.563
tors. eta vs tors. theta energy: -7.067
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -101.631160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.631160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.704270 (E_RNA)
where:
Base-Base interactions energy: -67.161
where: short stacking energy: -29.977
Base-Backbone interact. energy: -0.009
local terms energy: -34.534758
where:
bonds (distance) C4'-P energy: -6.574
bonds (distance) P-C4' energy: -7.062
flat angles C4'-P-C4' energy: -7.755
flat angles P-C4'-P energy: -4.222
tors. eta vs tors. theta energy: -8.921
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -93.436724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.436724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.436724 (E_RNA)
where:
Base-Base interactions energy: -60.738
where: short stacking energy: -20.559
Base-Backbone interact. energy: -0.235
local terms energy: -32.464566
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -6.274
flat angles P-C4'-P energy: -1.024
tors. eta vs tors. theta energy: -7.814
Dist. restrs. and SS energy: 0.000 (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: 96
Temperature: 1.300000
Total energy: -92.681830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.681830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.695286 (E_RNA)
where:
Base-Base interactions energy: -57.277
where: short stacking energy: -22.973
Base-Backbone interact. energy: -0.149
local terms energy: -35.269121
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -7.739
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -7.175
tors. eta vs tors. theta energy: -4.528
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: 10, replica: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -90.205421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.205421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.564814 (E_RNA)
where:
Base-Base interactions energy: -55.600
where: short stacking energy: -20.664
Base-Backbone interact. energy: -0.591
local terms energy: -34.374022
where:
bonds (distance) C4'-P energy: -8.094
bonds (distance) P-C4' energy: -9.122
flat angles C4'-P-C4' energy: -6.900
flat angles P-C4'-P energy: -5.816
tors. eta vs tors. theta energy: -4.442
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -110.186364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.186364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.243694 (E_RNA)
where:
Base-Base interactions energy: -73.367
where: short stacking energy: -29.818
Base-Backbone interact. energy: -0.008
local terms energy: -36.868778
where:
bonds (distance) C4'-P energy: -8.581
bonds (distance) P-C4' energy: -6.287
flat angles C4'-P-C4' energy: -7.497
flat angles P-C4'-P energy: -5.171
tors. eta vs tors. theta energy: -9.333
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -109.714173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.714173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.813408 (E_RNA)
where:
Base-Base interactions energy: -69.621
where: short stacking energy: -30.523
Base-Backbone interact. energy: -1.355
local terms energy: -38.837698
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -7.686
flat angles P-C4'-P energy: -6.819
tors. eta vs tors. theta energy: -9.126
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: 3, replica: 7
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -104.844869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.844869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.844869 (E_RNA)
where:
Base-Base interactions energy: -68.940
where: short stacking energy: -24.941
Base-Backbone interact. energy: -0.018
local terms energy: -35.887001
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.742
flat angles C4'-P-C4' energy: -5.405
flat angles P-C4'-P energy: -4.819
tors. eta vs tors. theta energy: -9.518
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -101.741287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.741287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.762289 (E_RNA)
where:
Base-Base interactions energy: -67.321
where: short stacking energy: -24.972
Base-Backbone interact. energy: -0.199
local terms energy: -34.241436
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -7.702
flat angles C4'-P-C4' energy: -8.216
flat angles P-C4'-P energy: -4.255
tors. eta vs tors. theta energy: -6.091
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: 4
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -99.358671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.358671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.411370 (E_RNA)
where:
Base-Base interactions energy: -65.987
where: short stacking energy: -26.581
Base-Backbone interact. energy: -1.548
local terms energy: -31.875999
where:
bonds (distance) C4'-P energy: -6.416
bonds (distance) P-C4' energy: -6.361
flat angles C4'-P-C4' energy: -7.900
flat angles P-C4'-P energy: -6.282
tors. eta vs tors. theta energy: -4.916
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -98.400969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.400969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.460648 (E_RNA)
where:
Base-Base interactions energy: -64.753
where: short stacking energy: -23.959
Base-Backbone interact. energy: -0.775
local terms energy: -32.932536
where:
bonds (distance) C4'-P energy: -7.215
bonds (distance) P-C4' energy: -7.033
flat angles C4'-P-C4' energy: -8.858
flat angles P-C4'-P energy: -3.660
tors. eta vs tors. theta energy: -6.167
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: 8
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -100.174142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.174142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.185136 (E_RNA)
where:
Base-Base interactions energy: -64.168
where: short stacking energy: -26.267
Base-Backbone interact. energy: -1.874
local terms energy: -34.143083
where:
bonds (distance) C4'-P energy: -6.904
bonds (distance) P-C4' energy: -8.256
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -5.888
tors. eta vs tors. theta energy: -6.289
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -91.513275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.513275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.526370 (E_RNA)
where:
Base-Base interactions energy: -59.799
where: short stacking energy: -26.731
Base-Backbone interact. energy: -0.909
local terms energy: -30.817623
where:
bonds (distance) C4'-P energy: -5.133
bonds (distance) P-C4' energy: -5.572
flat angles C4'-P-C4' energy: -6.484
flat angles P-C4'-P energy: -6.229
tors. eta vs tors. theta energy: -7.400
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -92.879036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.879036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.885399 (E_RNA)
where:
Base-Base interactions energy: -63.485
where: short stacking energy: -25.913
Base-Backbone interact. energy: -0.468
local terms energy: -28.932532
where:
bonds (distance) C4'-P energy: -7.021
bonds (distance) P-C4' energy: -5.431
flat angles C4'-P-C4' energy: -6.353
flat angles P-C4'-P energy: -2.424
tors. eta vs tors. theta energy: -7.703
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -88.872184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.872184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.037922 (E_RNA)
where:
Base-Base interactions energy: -60.908
where: short stacking energy: -20.831
Base-Backbone interact. energy: -0.008
local terms energy: -28.121876
where:
bonds (distance) C4'-P energy: -5.097
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -5.098
flat angles P-C4'-P energy: -5.132
tors. eta vs tors. theta energy: -6.146
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -108.435564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.435564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.435564 (E_RNA)
where:
Base-Base interactions energy: -71.740
where: short stacking energy: -29.892
Base-Backbone interact. energy: -1.328
local terms energy: -35.366666
where:
bonds (distance) C4'-P energy: -7.667
bonds (distance) P-C4' energy: -5.808
flat angles C4'-P-C4' energy: -8.096
flat angles P-C4'-P energy: -6.800
tors. eta vs tors. theta energy: -6.995
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -106.892358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.892358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.894969 (E_RNA)
where:
Base-Base interactions energy: -71.175
where: short stacking energy: -32.282
Base-Backbone interact. energy: -0.000
local terms energy: -35.719843
where:
bonds (distance) C4'-P energy: -9.136
bonds (distance) P-C4' energy: -7.498
flat angles C4'-P-C4' energy: -3.742
flat angles P-C4'-P energy: -5.601
tors. eta vs tors. theta energy: -9.743
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -103.564732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.564732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.651681 (E_RNA)
where:
Base-Base interactions energy: -70.112
where: short stacking energy: -30.093
Base-Backbone interact. energy: -0.755
local terms energy: -32.784582
where:
bonds (distance) C4'-P energy: -6.798
bonds (distance) P-C4' energy: -8.010
flat angles C4'-P-C4' energy: -5.765
flat angles P-C4'-P energy: -5.430
tors. eta vs tors. theta energy: -6.782
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -98.524610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.524610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.563692 (E_RNA)
where:
Base-Base interactions energy: -63.523
where: short stacking energy: -27.232
Base-Backbone interact. energy: 0.298
local terms energy: -35.338374
where:
bonds (distance) C4'-P energy: -7.307
bonds (distance) P-C4' energy: -8.175
flat angles C4'-P-C4' energy: -8.039
flat angles P-C4'-P energy: -3.018
tors. eta vs tors. theta energy: -8.801
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -109.308862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.308862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.329131 (E_RNA)
where:
Base-Base interactions energy: -71.397
where: short stacking energy: -29.904
Base-Backbone interact. energy: -0.180
local terms energy: -37.752247
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -7.034
flat angles C4'-P-C4' energy: -8.497
flat angles P-C4'-P energy: -6.016
tors. eta vs tors. theta energy: -8.096
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: 4
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -100.133643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.133643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.141497 (E_RNA)
where:
Base-Base interactions energy: -63.256
where: short stacking energy: -23.824
Base-Backbone interact. energy: -0.008
local terms energy: -36.878155
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.792
flat angles C4'-P-C4' energy: -7.482
flat angles P-C4'-P energy: -5.156
tors. eta vs tors. theta energy: -6.829
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -101.258166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.258166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.266055 (E_RNA)
where:
Base-Base interactions energy: -69.348
where: short stacking energy: -28.150
Base-Backbone interact. energy: -0.239
local terms energy: -31.678806
where:
bonds (distance) C4'-P energy: -3.377
bonds (distance) P-C4' energy: -7.870
flat angles C4'-P-C4' energy: -8.271
flat angles P-C4'-P energy: -4.699
tors. eta vs tors. theta energy: -7.461
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -93.698208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.698208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.705930 (E_RNA)
where:
Base-Base interactions energy: -60.495
where: short stacking energy: -23.160
Base-Backbone interact. energy: -0.001
local terms energy: -33.209856
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -6.060
flat angles P-C4'-P energy: -3.647
tors. eta vs tors. theta energy: -6.815
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: 98
Temperature: 1.300000
Total energy: -87.982350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.982350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.121000 (E_RNA)
where:
Base-Base interactions energy: -61.975
where: short stacking energy: -27.890
Base-Backbone interact. energy: -0.000
local terms energy: -26.145439
where:
bonds (distance) C4'-P energy: -4.434
bonds (distance) P-C4' energy: -7.474
flat angles C4'-P-C4' energy: -6.195
flat angles P-C4'-P energy: -3.464
tors. eta vs tors. theta energy: -4.579
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -89.550327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.550327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.625020 (E_RNA)
where:
Base-Base interactions energy: -59.472
where: short stacking energy: -33.979
Base-Backbone interact. energy: -0.019
local terms energy: -30.134545
where:
bonds (distance) C4'-P energy: -5.126
bonds (distance) P-C4' energy: -7.288
flat angles C4'-P-C4' energy: -7.432
flat angles P-C4'-P energy: -5.035
tors. eta vs tors. theta energy: -5.254
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -110.527073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.527073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.561933 (E_RNA)
where:
Base-Base interactions energy: -74.189
where: short stacking energy: -31.050
Base-Backbone interact. energy: -0.000
local terms energy: -36.373325
where:
bonds (distance) C4'-P energy: -8.457
bonds (distance) P-C4' energy: -6.461
flat angles C4'-P-C4' energy: -7.322
flat angles P-C4'-P energy: -4.675
tors. eta vs tors. theta energy: -9.458
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -107.073733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.073733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.311177 (E_RNA)
where:
Base-Base interactions energy: -68.773
where: short stacking energy: -31.026
Base-Backbone interact. energy: -1.513
local terms energy: -37.025833
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -6.839
flat angles C4'-P-C4' energy: -8.899
flat angles P-C4'-P energy: -5.815
tors. eta vs tors. theta energy: -7.707
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -107.368472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.368472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.408292 (E_RNA)
where:
Base-Base interactions energy: -70.610
where: short stacking energy: -27.868
Base-Backbone interact. energy: -1.578
local terms energy: -35.220322
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -7.903
flat angles P-C4'-P energy: -3.799
tors. eta vs tors. theta energy: -6.529
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -103.382580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.382580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.469272 (E_RNA)
where:
Base-Base interactions energy: -68.444
where: short stacking energy: -25.997
Base-Backbone interact. energy: -0.119
local terms energy: -34.906808
where:
bonds (distance) C4'-P energy: -5.626
bonds (distance) P-C4' energy: -7.864
flat angles C4'-P-C4' energy: -7.924
flat angles P-C4'-P energy: -6.309
tors. eta vs tors. theta energy: -7.183
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: 5, replica: 7
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -104.485374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.485374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.485374 (E_RNA)
where:
Base-Base interactions energy: -70.948
where: short stacking energy: -25.514
Base-Backbone interact. energy: -0.001
local terms energy: -33.537143
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -6.904
flat angles C4'-P-C4' energy: -8.038
flat angles P-C4'-P energy: -5.380
tors. eta vs tors. theta energy: -5.673
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -98.183058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.183058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.186755 (E_RNA)
where:
Base-Base interactions energy: -62.134
where: short stacking energy: -25.798
Base-Backbone interact. energy: -0.724
local terms energy: -35.329055
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.805
flat angles P-C4'-P energy: -2.094
tors. eta vs tors. theta energy: -7.621
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -93.993052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.993052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.993052 (E_RNA)
where:
Base-Base interactions energy: -60.179
where: short stacking energy: -20.353
Base-Backbone interact. energy: -0.341
local terms energy: -33.473290
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -7.057
flat angles P-C4'-P energy: -5.138
tors. eta vs tors. theta energy: -4.471
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: 8, replica: 3
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -104.539925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.539925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.637562 (E_RNA)
where:
Base-Base interactions energy: -69.057
where: short stacking energy: -26.227
Base-Backbone interact. energy: -1.642
local terms energy: -33.938634
where:
bonds (distance) C4'-P energy: -5.414
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -7.164
flat angles P-C4'-P energy: -6.283
tors. eta vs tors. theta energy: -7.981
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -79.026142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.026142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.338281 (E_RNA)
where:
Base-Base interactions energy: -55.182
where: short stacking energy: -21.084
Base-Backbone interact. energy: -0.431
local terms energy: -25.724303
where:
bonds (distance) C4'-P energy: -4.130
bonds (distance) P-C4' energy: -7.432
flat angles C4'-P-C4' energy: -3.905
flat angles P-C4'-P energy: -3.645
tors. eta vs tors. theta energy: -6.613
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -93.025844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.025844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.082238 (E_RNA)
where:
Base-Base interactions energy: -62.224
where: short stacking energy: -20.545
Base-Backbone interact. energy: -0.286
local terms energy: -30.572956
where:
bonds (distance) C4'-P energy: -5.741
bonds (distance) P-C4' energy: -6.616
flat angles C4'-P-C4' energy: -6.709
flat angles P-C4'-P energy: -6.510
tors. eta vs tors. theta energy: -4.997
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -112.444366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.444366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.448332 (E_RNA)
where:
Base-Base interactions energy: -72.514
where: short stacking energy: -30.052
Base-Backbone interact. energy: -2.020
local terms energy: -37.914528
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.331
flat angles P-C4'-P energy: -5.227
tors. eta vs tors. theta energy: -8.605
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -109.260500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.260500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.284669 (E_RNA)
where:
Base-Base interactions energy: -74.070
where: short stacking energy: -30.538
Base-Backbone interact. energy: -1.084
local terms energy: -34.130095
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -6.192
flat angles C4'-P-C4' energy: -4.770
flat angles P-C4'-P energy: -6.468
tors. eta vs tors. theta energy: -9.431
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: 100
Temperature: 1.000000
Total energy: -104.406363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.406363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.406363 (E_RNA)
where:
Base-Base interactions energy: -72.707
where: short stacking energy: -29.878
Base-Backbone interact. energy: -0.398
local terms energy: -31.301087
where:
bonds (distance) C4'-P energy: -3.291
bonds (distance) P-C4' energy: -9.302
flat angles C4'-P-C4' energy: -6.967
flat angles P-C4'-P energy: -4.596
tors. eta vs tors. theta energy: -7.145
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -102.716804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.716804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.869910 (E_RNA)
where:
Base-Base interactions energy: -68.240
where: short stacking energy: -27.218
Base-Backbone interact. energy: -0.677
local terms energy: -33.952223
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -6.583
flat angles P-C4'-P energy: -2.052
tors. eta vs tors. theta energy: -7.749
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: 5, replica: 8
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -101.975712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.975712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.986447 (E_RNA)
where:
Base-Base interactions energy: -64.973
where: short stacking energy: -25.192
Base-Backbone interact. energy: -0.555
local terms energy: -36.457863
where:
bonds (distance) C4'-P energy: -7.550
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.792
flat angles P-C4'-P energy: -4.587
tors. eta vs tors. theta energy: -6.180
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -102.416178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.416178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.438723 (E_RNA)
where:
Base-Base interactions energy: -66.450
where: short stacking energy: -26.032
Base-Backbone interact. energy: -1.981
local terms energy: -34.008259
where:
bonds (distance) C4'-P energy: -6.449
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.059
flat angles P-C4'-P energy: -5.414
tors. eta vs tors. theta energy: -6.449
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -98.146373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.146373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.146373 (E_RNA)
where:
Base-Base interactions energy: -63.586
where: short stacking energy: -22.883
Base-Backbone interact. energy: -0.039
local terms energy: -34.522235
where:
bonds (distance) C4'-P energy: -7.009
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -6.741
flat angles P-C4'-P energy: -3.998
tors. eta vs tors. theta energy: -7.644
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -95.781254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.781254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.799226 (E_RNA)
where:
Base-Base interactions energy: -63.057
where: short stacking energy: -24.202
Base-Backbone interact. energy: -1.002
local terms energy: -31.740767
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -5.830
flat angles C4'-P-C4' energy: -8.407
flat angles P-C4'-P energy: -3.176
tors. eta vs tors. theta energy: -6.918
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -99.216655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.216655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.262896 (E_RNA)
where:
Base-Base interactions energy: -64.911
where: short stacking energy: -23.933
Base-Backbone interact. energy: -0.418
local terms energy: -33.934049
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -8.325
flat angles P-C4'-P energy: -5.196
tors. eta vs tors. theta energy: -5.062
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: 2
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -88.423311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.423311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.647905 (E_RNA)
where:
Base-Base interactions energy: -59.039
where: short stacking energy: -26.055
Base-Backbone interact. energy: -0.001
local terms energy: -29.607530
where:
bonds (distance) C4'-P energy: -7.547
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -4.561
flat angles P-C4'-P energy: -2.721
tors. eta vs tors. theta energy: -5.466
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: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -112.397772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.397772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.397772 (E_RNA)
where:
Base-Base interactions energy: -73.122
where: short stacking energy: -31.130
Base-Backbone interact. energy: -1.292
local terms energy: -37.984099
where:
bonds (distance) C4'-P energy: -7.816
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -8.291
flat angles P-C4'-P energy: -5.798
tors. eta vs tors. theta energy: -7.209
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -109.061927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.061927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.061927 (E_RNA)
where:
Base-Base interactions energy: -70.336
where: short stacking energy: -31.960
Base-Backbone interact. energy: -1.439
local terms energy: -37.286340
where:
bonds (distance) C4'-P energy: -7.133
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -5.415
flat angles P-C4'-P energy: -6.889
tors. eta vs tors. theta energy: -8.977
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -103.831344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.831344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.841443 (E_RNA)
where:
Base-Base interactions energy: -66.908
where: short stacking energy: -27.658
Base-Backbone interact. energy: -0.110
local terms energy: -36.823359
where:
bonds (distance) C4'-P energy: -6.901
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.800
flat angles P-C4'-P energy: -6.036
tors. eta vs tors. theta energy: -7.192
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -101.185079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.185079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.210829 (E_RNA)
where:
Base-Base interactions energy: -64.566
where: short stacking energy: -22.765
Base-Backbone interact. energy: -0.000
local terms energy: -36.644674
where:
bonds (distance) C4'-P energy: -8.760
bonds (distance) P-C4' energy: -9.821
flat angles C4'-P-C4' energy: -7.224
flat angles P-C4'-P energy: -4.800
tors. eta vs tors. theta energy: -6.040
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -99.935523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.935523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.935523 (E_RNA)
where:
Base-Base interactions energy: -67.879
where: short stacking energy: -27.281
Base-Backbone interact. energy: -0.012
local terms energy: -32.045095
where:
bonds (distance) C4'-P energy: -6.434
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -6.131
flat angles P-C4'-P energy: -5.150
tors. eta vs tors. theta energy: -5.672
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: 3
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -105.891501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.891501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.929247 (E_RNA)
where:
Base-Base interactions energy: -72.559
where: short stacking energy: -30.602
Base-Backbone interact. energy: -1.179
local terms energy: -32.191210
where:
bonds (distance) C4'-P energy: -7.436
bonds (distance) P-C4' energy: -4.569
flat angles C4'-P-C4' energy: -6.160
flat angles P-C4'-P energy: -7.397
tors. eta vs tors. theta energy: -6.630
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: 7
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -97.566833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.566833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.566833 (E_RNA)
where:
Base-Base interactions energy: -66.790
where: short stacking energy: -27.162
Base-Backbone interact. energy: -0.002
local terms energy: -30.774120
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -4.179
flat angles P-C4'-P energy: -5.153
tors. eta vs tors. theta energy: -5.101
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -95.723092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.723092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.752030 (E_RNA)
where:
Base-Base interactions energy: -61.256
where: short stacking energy: -21.552
Base-Backbone interact. energy: -2.432
local terms energy: -32.063820
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -7.466
flat angles C4'-P-C4' energy: -6.608
flat angles P-C4'-P energy: -3.958
tors. eta vs tors. theta energy: -5.644
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: 4
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -90.261789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.261789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.261789 (E_RNA)
where:
Base-Base interactions energy: -61.199
where: short stacking energy: -25.939
Base-Backbone interact. energy: -0.880
local terms energy: -28.182801
where:
bonds (distance) C4'-P energy: -4.251
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.124
flat angles P-C4'-P energy: -3.485
tors. eta vs tors. theta energy: -3.232
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -89.521371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.521371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.552950 (E_RNA)
where:
Base-Base interactions energy: -58.299
where: short stacking energy: -22.248
Base-Backbone interact. energy: -0.606
local terms energy: -30.648238
where:
bonds (distance) C4'-P energy: -4.019
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -7.930
flat angles P-C4'-P energy: -7.051
tors. eta vs tors. theta energy: -4.126
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)
replica 1 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1249657
moves confirmed later: 1392616
all moves confirmed: 2642273
percent of confirmed moves: 1.651421
current total energy: -89.456021
recalc. total energy: -89.456021
replica 9 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 1286169
moves confirmed later: 1431671
all moves confirmed: 2717840
percent of confirmed moves: 1.698650
current total energy: -76.738764
recalc. total energy: -76.738764
replica 8 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 1419834
moves confirmed later: 1598952
all moves confirmed: 3018786
percent of confirmed moves: 1.886741
current total energy: -79.866014
recalc. total energy: -79.866014
replica 5 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 1341381
moves confirmed later: 1506361
all moves confirmed: 2847742
percent of confirmed moves: 1.779839
current total energy: -85.962978
recalc. total energy: -85.962978
replica 6 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 1312606
moves confirmed later: 1472818
all moves confirmed: 2785424
percent of confirmed moves: 1.740890
current total energy: -85.092571
recalc. total energy: -85.092571
replica 3 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 1325619
moves confirmed later: 1489712
all moves confirmed: 2815331
percent of confirmed moves: 1.759582
current total energy: -50.989103
recalc. total energy: -50.989103
replica 10 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 1424532
moves confirmed later: 1605419
all moves confirmed: 3029951
percent of confirmed moves: 1.893719
current total energy: -71.326341
recalc. total energy: -71.326341
replica 7 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 1242738
moves confirmed later: 1382362
all moves confirmed: 2625100
percent of confirmed moves: 1.640688
current total energy: -63.017214
recalc. total energy: -63.017214
replica 2 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 1370980
moves confirmed later: 1541158
all moves confirmed: 2912138
percent of confirmed moves: 1.820086
current total energy: -74.847206
recalc. total energy: -74.847206
replica 4 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 1264161
moves confirmed later: 1414305
all moves confirmed: 2678466
percent of confirmed moves: 1.674041
current total energy: -54.673536
recalc. total energy: -54.673536
out arg RESULTS//1/Tetraloop_10_steps-839eed4d_01
Time of doing 1600000 iterations: 235.904 seconds