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/ARHGDIB_2-915801c8/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-915801c8/inputs/seq.fa: 2
curr_seq: _CAGCUGGGUCCCUCUUCAAUU_
curr_seq: _UUGAAGAGGGACCCAGCUGUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CAGCUGGGUCCCUCUUCAAUU
chainId: B, chainSeq: UUGAAGAGGGACCCAGCUGUG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/ARHGDIB_2-915801c8/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-915801c8/inputs/seq.fa: 2
curr_seq: _CAGCUGGGUCCCUCUUCAAUU_
curr_seq: _UUGAAGAGGGACCCAGCUGUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CAGCUGGGUCCCUCUUCAAUU
chainId: B, chainSeq: UUGAAGAGGGACCCAGCUGUG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/ARHGDIB_2-915801c8/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-915801c8/inputs/seq.fa: 2
curr_seq: _CAGCUGGGUCCCUCUUCAAUU_
curr_seq: _UUGAAGAGGGACCCAGCUGUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CAGCUGGGUCCCUCUUCAAUU
chainId: B, chainSeq: UUGAAGAGGGACCCAGCUGUG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/ARHGDIB_2-915801c8/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-915801c8/inputs/seq.fa: 2
curr_seq: _CAGCUGGGUCCCUCUUCAAUU_
curr_seq: _UUGAAGAGGGACCCAGCUGUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CAGCUGGGUCCCUCUUCAAUU
chainId: B, chainSeq: UUGAAGAGGGACCCAGCUGUG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/ARHGDIB_2-915801c8/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-915801c8/inputs/seq.fa: 2
curr_seq: _CAGCUGGGUCCCUCUUCAAUU_
curr_seq: _UUGAAGAGGGACCCAGCUGUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CAGCUGGGUCCCUCUUCAAUU
chainId: B, chainSeq: UUGAAGAGGGACCCAGCUGUG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/ARHGDIB_2-915801c8/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-915801c8/inputs/seq.fa: 2
curr_seq: _CAGCUGGGUCCCUCUUCAAUU_
curr_seq: _UUGAAGAGGGACCCAGCUGUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CAGCUGGGUCCCUCUUCAAUU
chainId: B, chainSeq: UUGAAGAGGGACCCAGCUGUG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/ARHGDIB_2-915801c8/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-915801c8/inputs/seq.fa: 2
curr_seq: _CAGCUGGGUCCCUCUUCAAUU_
curr_seq: _UUGAAGAGGGACCCAGCUGUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CAGCUGGGUCCCUCUUCAAUU
chainId: B, chainSeq: UUGAAGAGGGACCCAGCUGUG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/ARHGDIB_2-915801c8/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-915801c8/inputs/seq.fa: 2
curr_seq: _CAGCUGGGUCCCUCUUCAAUU_
curr_seq: _UUGAAGAGGGACCCAGCUGUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CAGCUGGGUCCCUCUUCAAUU
chainId: B, chainSeq: UUGAAGAGGGACCCAGCUGUG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/ARHGDIB_2-915801c8/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-915801c8/inputs/seq.fa: 2
curr_seq: _CAGCUGGGUCCCUCUUCAAUU_
curr_seq: _UUGAAGAGGGACCCAGCUGUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CAGCUGGGUCCCUCUUCAAUU
chainId: B, chainSeq: UUGAAGAGGGACCCAGCUGUG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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/ARHGDIB_2-915801c8/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-915801c8/inputs/seq.fa: 2
curr_seq: _CAGCUGGGUCCCUCUUCAAUU_
curr_seq: _UUGAAGAGGGACCCAGCUGUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CAGCUGGGUCCCUCUUCAAUU
chainId: B, chainSeq: UUGAAGAGGGACCCAGCUGUG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
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: 646.036678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.817915 (E_RNA)
where:
Base-Base interactions energy: -6.652
where: short stacking energy: -6.652
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.105 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 646.036678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.817915 (E_RNA)
where:
Base-Base interactions energy: -6.652
where: short stacking energy: -6.652
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.105 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 646.036678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.817915 (E_RNA)
where:
Base-Base interactions energy: -6.652
where: short stacking energy: -6.652
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.105 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 646.036678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.817915 (E_RNA)
where:
Base-Base interactions energy: -6.652
where: short stacking energy: -6.652
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.105 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 646.036678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.817915 (E_RNA)
where:
Base-Base interactions energy: -6.652
where: short stacking energy: -6.652
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.105 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 646.036678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.817915 (E_RNA)
where:
Base-Base interactions energy: -6.652
where: short stacking energy: -6.652
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.105 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 646.036678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.817915 (E_RNA)
where:
Base-Base interactions energy: -6.652
where: short stacking energy: -6.652
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.105 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 646.036678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.817915 (E_RNA)
where:
Base-Base interactions energy: -6.652
where: short stacking energy: -6.652
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.105 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 646.036678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.817915 (E_RNA)
where:
Base-Base interactions energy: -6.652
where: short stacking energy: -6.652
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.105 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 646.036678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 646.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.817915 (E_RNA)
where:
Base-Base interactions energy: -6.652
where: short stacking energy: -6.652
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 749.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 67.105 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -425.719686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.719686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.375456 (E_RNA)
where:
Base-Base interactions energy: -308.900
where: short stacking energy: -115.396
Base-Backbone interact. energy: 0.759
local terms energy: -123.234723
where:
bonds (distance) C4'-P energy: -26.552
bonds (distance) P-C4' energy: -30.547
flat angles C4'-P-C4' energy: -15.852
flat angles P-C4'-P energy: -22.891
tors. eta vs tors. theta energy: -27.393
Dist. restrs. and SS energy: 5.656 (S_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: -356.504799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.504799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.448891 (E_RNA)
where:
Base-Base interactions energy: -263.790
where: short stacking energy: -96.401
Base-Backbone interact. energy: -0.015
local terms energy: -101.726697
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -13.350
flat angles C4'-P-C4' energy: -23.743
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -22.520
Dist. restrs. and SS energy: 8.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -354.450196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.450196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.228422 (E_RNA)
where:
Base-Base interactions energy: -275.601
where: short stacking energy: -83.765
Base-Backbone interact. energy: 1.317
local terms energy: -92.064972
where:
bonds (distance) C4'-P energy: -19.991
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -18.666
flat angles P-C4'-P energy: -9.774
tors. eta vs tors. theta energy: -15.618
Dist. restrs. and SS energy: 9.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -321.981693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.981693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.376414 (E_RNA)
where:
Base-Base interactions energy: -238.329
where: short stacking energy: -80.271
Base-Backbone interact. energy: 0.211
local terms energy: -90.258033
where:
bonds (distance) C4'-P energy: -20.513
bonds (distance) P-C4' energy: -24.300
flat angles C4'-P-C4' energy: -13.639
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -13.894
Dist. restrs. and SS energy: 6.395 (S_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: -367.655095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.655095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.515295 (E_RNA)
where:
Base-Base interactions energy: -268.060
where: short stacking energy: -92.309
Base-Backbone interact. energy: 0.285
local terms energy: -108.740127
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -26.332
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -12.234
tors. eta vs tors. theta energy: -20.324
Dist. restrs. and SS energy: 8.860 (S_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: -323.361138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.361138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.869859 (E_RNA)
where:
Base-Base interactions energy: -237.037
where: short stacking energy: -77.958
Base-Backbone interact. energy: -0.274
local terms energy: -96.558754
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -25.862
flat angles C4'-P-C4' energy: -13.345
flat angles P-C4'-P energy: -14.606
tors. eta vs tors. theta energy: -15.763
Dist. restrs. and SS energy: 10.509 (S_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: -331.108032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.108032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.276734 (E_RNA)
where:
Base-Base interactions energy: -236.796
where: short stacking energy: -77.929
Base-Backbone interact. energy: -0.276
local terms energy: -101.204873
where:
bonds (distance) C4'-P energy: -19.213
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -18.957
flat angles P-C4'-P energy: -14.557
tors. eta vs tors. theta energy: -20.883
Dist. restrs. and SS energy: 7.169 (S_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: -329.557580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.557580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.950330 (E_RNA)
where:
Base-Base interactions energy: -236.259
where: short stacking energy: -100.803
Base-Backbone interact. energy: -1.432
local terms energy: -106.083117
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -15.824
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -25.593
Dist. restrs. and SS energy: 12.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -303.831460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.831460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.822150 (E_RNA)
where:
Base-Base interactions energy: -220.217
where: short stacking energy: -74.700
Base-Backbone interact. energy: -0.169
local terms energy: -90.436066
where:
bonds (distance) C4'-P energy: -20.369
bonds (distance) P-C4' energy: -25.526
flat angles C4'-P-C4' energy: -25.144
flat angles P-C4'-P energy: -2.354
tors. eta vs tors. theta energy: -17.043
Dist. restrs. and SS energy: 6.991 (S_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: -251.142447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.142447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.841672 (E_RNA)
where:
Base-Base interactions energy: -182.088
where: short stacking energy: -67.629
Base-Backbone interact. energy: -0.243
local terms energy: -87.130140
where:
bonds (distance) C4'-P energy: -12.246
bonds (distance) P-C4' energy: -25.531
flat angles C4'-P-C4' energy: -27.308
flat angles P-C4'-P energy: -14.350
tors. eta vs tors. theta energy: -7.696
Dist. restrs. and SS energy: 17.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -432.073629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.073629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.120182 (E_RNA)
where:
Base-Base interactions energy: -311.752
where: short stacking energy: -114.590
Base-Backbone interact. energy: -1.448
local terms energy: -126.919625
where:
bonds (distance) C4'-P energy: -20.592
bonds (distance) P-C4' energy: -31.342
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -25.619
Dist. restrs. and SS energy: 8.047 (S_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: -387.749551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.749551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.505875 (E_RNA)
where:
Base-Base interactions energy: -288.102
where: short stacking energy: -95.589
Base-Backbone interact. energy: -0.754
local terms energy: -107.650229
where:
bonds (distance) C4'-P energy: -30.243
bonds (distance) P-C4' energy: -26.713
flat angles C4'-P-C4' energy: -18.788
flat angles P-C4'-P energy: -10.534
tors. eta vs tors. theta energy: -21.372
Dist. restrs. and SS energy: 8.756 (S_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: -416.948729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.948729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.572369 (E_RNA)
where:
Base-Base interactions energy: -311.366
where: short stacking energy: -125.666
Base-Backbone interact. energy: -0.233
local terms energy: -113.406196
where:
bonds (distance) C4'-P energy: -21.386
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -19.817
flat angles P-C4'-P energy: -15.338
tors. eta vs tors. theta energy: -29.370
Dist. restrs. and SS energy: 7.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -402.949511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.949511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.993485 (E_RNA)
where:
Base-Base interactions energy: -294.124
where: short stacking energy: -104.135
Base-Backbone interact. energy: -0.083
local terms energy: -112.786804
where:
bonds (distance) C4'-P energy: -25.017
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -10.563
tors. eta vs tors. theta energy: -20.285
Dist. restrs. and SS energy: 4.044 (S_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: -413.536163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.536163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.582417 (E_RNA)
where:
Base-Base interactions energy: -299.766
where: short stacking energy: -116.737
Base-Backbone interact. energy: -0.247
local terms energy: -116.734297
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -27.054
flat angles C4'-P-C4' energy: -20.815
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -26.029
Dist. restrs. and SS energy: 3.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -428.839260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.839260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.111749 (E_RNA)
where:
Base-Base interactions energy: -306.631
where: short stacking energy: -110.464
Base-Backbone interact. energy: -0.183
local terms energy: -127.064990
where:
bonds (distance) C4'-P energy: -30.686
bonds (distance) P-C4' energy: -28.030
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -12.178
tors. eta vs tors. theta energy: -24.462
Dist. restrs. and SS energy: 4.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -354.157524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.157524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.923139 (E_RNA)
where:
Base-Base interactions energy: -261.193
where: short stacking energy: -93.170
Base-Backbone interact. energy: 0.735
local terms energy: -106.581800
where:
bonds (distance) C4'-P energy: -25.434
bonds (distance) P-C4' energy: -25.089
flat angles C4'-P-C4' energy: -22.314
flat angles P-C4'-P energy: -16.682
tors. eta vs tors. theta energy: -17.063
Dist. restrs. and SS energy: 9.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.116 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -346.062772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.062772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.385596 (E_RNA)
where:
Base-Base interactions energy: -264.020
where: short stacking energy: -98.629
Base-Backbone interact. energy: -0.375
local terms energy: -90.991036
where:
bonds (distance) C4'-P energy: -18.455
bonds (distance) P-C4' energy: -18.059
flat angles C4'-P-C4' energy: -21.448
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -19.385
Dist. restrs. and SS energy: 9.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -316.719461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.719461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.886320 (E_RNA)
where:
Base-Base interactions energy: -230.582
where: short stacking energy: -83.080
Base-Backbone interact. energy: 1.983
local terms energy: -105.286788
where:
bonds (distance) C4'-P energy: -20.999
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -23.750
flat angles P-C4'-P energy: -13.930
tors. eta vs tors. theta energy: -17.620
Dist. restrs. and SS energy: 17.167 (S_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: -275.997657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.997657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.303699 (E_RNA)
where:
Base-Base interactions energy: -184.215
where: short stacking energy: -82.634
Base-Backbone interact. energy: -0.508
local terms energy: -108.563011
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -23.447
flat angles C4'-P-C4' energy: -21.037
flat angles P-C4'-P energy: -16.814
tors. eta vs tors. theta energy: -23.151
Dist. restrs. and SS energy: 16.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -437.504356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.504356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.292000 (E_RNA)
where:
Base-Base interactions energy: -312.803
where: short stacking energy: -121.241
Base-Backbone interact. energy: 2.231
local terms energy: -136.719985
where:
bonds (distance) C4'-P energy: -22.747
bonds (distance) P-C4' energy: -32.620
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -28.164
Dist. restrs. and SS energy: 9.788 (S_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: 4
Temperature: 0.950000
Total energy: -399.590049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.590049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.954060 (E_RNA)
where:
Base-Base interactions energy: -301.148
where: short stacking energy: -108.433
Base-Backbone interact. energy: -1.229
local terms energy: -114.072824
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -31.903
flat angles C4'-P-C4' energy: -24.057
flat angles P-C4'-P energy: -17.833
tors. eta vs tors. theta energy: -16.671
Dist. restrs. and SS energy: 16.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -430.242583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.242583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.632552 (E_RNA)
where:
Base-Base interactions energy: -310.033
where: short stacking energy: -119.895
Base-Backbone interact. energy: -0.671
local terms energy: -128.928401
where:
bonds (distance) C4'-P energy: -27.321
bonds (distance) P-C4' energy: -27.903
flat angles C4'-P-C4' energy: -27.429
flat angles P-C4'-P energy: -19.633
tors. eta vs tors. theta energy: -26.642
Dist. restrs. and SS energy: 9.390 (S_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: -416.345331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.345331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.608331 (E_RNA)
where:
Base-Base interactions energy: -304.422
where: short stacking energy: -107.499
Base-Backbone interact. energy: -0.387
local terms energy: -115.799604
where:
bonds (distance) C4'-P energy: -21.663
bonds (distance) P-C4' energy: -29.823
flat angles C4'-P-C4' energy: -21.483
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -26.294
Dist. restrs. and SS energy: 4.263 (S_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: -468.318340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.318340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.926232 (E_RNA)
where:
Base-Base interactions energy: -333.193
where: short stacking energy: -117.201
Base-Backbone interact. energy: -0.255
local terms energy: -137.477996
where:
bonds (distance) C4'-P energy: -29.674
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -15.969
tors. eta vs tors. theta energy: -30.230
Dist. restrs. and SS energy: 2.608 (S_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: -430.420890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.420890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.756753 (E_RNA)
where:
Base-Base interactions energy: -322.730
where: short stacking energy: -114.442
Base-Backbone interact. energy: -1.467
local terms energy: -114.195032
where:
bonds (distance) C4'-P energy: -24.349
bonds (distance) P-C4' energy: -25.279
flat angles C4'-P-C4' energy: -23.697
flat angles P-C4'-P energy: -17.229
tors. eta vs tors. theta energy: -23.641
Dist. restrs. and SS energy: 7.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -397.826276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.826276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.276958 (E_RNA)
where:
Base-Base interactions energy: -295.362
where: short stacking energy: -112.523
Base-Backbone interact. energy: 0.932
local terms energy: -113.965798
where:
bonds (distance) C4'-P energy: -18.373
bonds (distance) P-C4' energy: -30.811
flat angles C4'-P-C4' energy: -23.631
flat angles P-C4'-P energy: -12.614
tors. eta vs tors. theta energy: -28.537
Dist. restrs. and SS energy: 8.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -395.488076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.488076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.512028 (E_RNA)
where:
Base-Base interactions energy: -287.148
where: short stacking energy: -99.293
Base-Backbone interact. energy: -0.695
local terms energy: -113.669101
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -32.281
flat angles C4'-P-C4' energy: -16.018
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -25.826
Dist. restrs. and SS energy: 6.024 (S_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: -337.093403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.093403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.769294 (E_RNA)
where:
Base-Base interactions energy: -251.981
where: short stacking energy: -93.815
Base-Backbone interact. energy: -0.770
local terms energy: -100.828382
where:
bonds (distance) C4'-P energy: -19.312
bonds (distance) P-C4' energy: -23.980
flat angles C4'-P-C4' energy: -17.819
flat angles P-C4'-P energy: -13.591
tors. eta vs tors. theta energy: -26.126
Dist. restrs. and SS energy: 15.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -336.805674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.805674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.816822 (E_RNA)
where:
Base-Base interactions energy: -242.889
where: short stacking energy: -93.858
Base-Backbone interact. energy: -1.045
local terms energy: -102.882609
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -16.404
flat angles P-C4'-P energy: -9.436
tors. eta vs tors. theta energy: -23.465
Dist. restrs. and SS energy: 10.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -430.459387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.459387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.424312 (E_RNA)
where:
Base-Base interactions energy: -312.776
where: short stacking energy: -106.724
Base-Backbone interact. energy: 0.455
local terms energy: -121.102747
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -20.661
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -24.685
Dist. restrs. and SS energy: 2.965 (S_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: -429.277320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.277320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.154227 (E_RNA)
where:
Base-Base interactions energy: -310.442
where: short stacking energy: -114.983
Base-Backbone interact. energy: -0.177
local terms energy: -126.536006
where:
bonds (distance) C4'-P energy: -29.378
bonds (distance) P-C4' energy: -30.610
flat angles C4'-P-C4' energy: -25.325
flat angles P-C4'-P energy: -14.789
tors. eta vs tors. theta energy: -26.434
Dist. restrs. and SS energy: 7.877 (S_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: 5
Temperature: 1.000000
Total energy: -397.583419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.583419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.344600 (E_RNA)
where:
Base-Base interactions energy: -302.205
where: short stacking energy: -108.009
Base-Backbone interact. energy: -0.161
local terms energy: -99.433695
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -23.255
flat angles C4'-P-C4' energy: -20.117
flat angles P-C4'-P energy: -8.972
tors. eta vs tors. theta energy: -19.398
Dist. restrs. and SS energy: 3.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -461.403666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.403666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.614393 (E_RNA)
where:
Base-Base interactions energy: -343.563
where: short stacking energy: -118.720
Base-Backbone interact. energy: 0.205
local terms energy: -120.256324
where:
bonds (distance) C4'-P energy: -23.007
bonds (distance) P-C4' energy: -22.869
flat angles C4'-P-C4' energy: -27.920
flat angles P-C4'-P energy: -18.354
tors. eta vs tors. theta energy: -28.106
Dist. restrs. and SS energy: 2.211 (S_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: -391.236375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.236375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.209965 (E_RNA)
where:
Base-Base interactions energy: -289.205
where: short stacking energy: -98.798
Base-Backbone interact. energy: -0.440
local terms energy: -107.565025
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -24.206
flat angles C4'-P-C4' energy: -21.007
flat angles P-C4'-P energy: -11.518
tors. eta vs tors. theta energy: -25.986
Dist. restrs. and SS energy: 5.974 (S_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: -443.215221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.215221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.690790 (E_RNA)
where:
Base-Base interactions energy: -335.671
where: short stacking energy: -122.262
Base-Backbone interact. energy: -0.450
local terms energy: -112.570316
where:
bonds (distance) C4'-P energy: -24.160
bonds (distance) P-C4' energy: -23.749
flat angles C4'-P-C4' energy: -19.960
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -24.441
Dist. restrs. and SS energy: 5.476 (S_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: 5
Temperature: 1.200000
Total energy: -403.728288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.728288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.190809 (E_RNA)
where:
Base-Base interactions energy: -291.495
where: short stacking energy: -116.342
Base-Backbone interact. energy: -0.644
local terms energy: -118.052224
where:
bonds (distance) C4'-P energy: -25.644
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -22.992
flat angles P-C4'-P energy: -13.643
tors. eta vs tors. theta energy: -25.593
Dist. restrs. and SS energy: 6.463 (S_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: -359.856131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.856131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.758227 (E_RNA)
where:
Base-Base interactions energy: -253.355
where: short stacking energy: -86.176
Base-Backbone interact. energy: 0.069
local terms energy: -123.553635
where:
bonds (distance) C4'-P energy: -23.559
bonds (distance) P-C4' energy: -31.121
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -24.306
Dist. restrs. and SS energy: 16.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -387.307494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.307494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.760317 (E_RNA)
where:
Base-Base interactions energy: -289.648
where: short stacking energy: -95.252
Base-Backbone interact. energy: -0.293
local terms energy: -99.820180
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -7.893
flat angles C4'-P-C4' energy: -24.670
flat angles P-C4'-P energy: -10.145
tors. eta vs tors. theta energy: -27.554
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -333.092256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.092256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.248597 (E_RNA)
where:
Base-Base interactions energy: -241.741
where: short stacking energy: -87.310
Base-Backbone interact. energy: 0.730
local terms energy: -99.237777
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -24.247
flat angles C4'-P-C4' energy: -20.822
flat angles P-C4'-P energy: -6.342
tors. eta vs tors. theta energy: -22.197
Dist. restrs. and SS energy: 7.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -467.121947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.121947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.894679 (E_RNA)
where:
Base-Base interactions energy: -341.894
where: short stacking energy: -111.487
Base-Backbone interact. energy: -0.248
local terms energy: -127.752694
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -31.829
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -15.666
tors. eta vs tors. theta energy: -23.734
Dist. restrs. and SS energy: 2.773 (S_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: 6
Temperature: 0.950000
Total energy: -443.201154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.201154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.399624 (E_RNA)
where:
Base-Base interactions energy: -320.120
where: short stacking energy: -113.695
Base-Backbone interact. energy: -0.675
local terms energy: -125.604090
where:
bonds (distance) C4'-P energy: -27.081
bonds (distance) P-C4' energy: -31.663
flat angles C4'-P-C4' energy: -21.265
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -23.276
Dist. restrs. and SS energy: 3.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -490.985511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.985511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.619679 (E_RNA)
where:
Base-Base interactions energy: -355.474
where: short stacking energy: -131.448
Base-Backbone interact. energy: -0.347
local terms energy: -136.798499
where:
bonds (distance) C4'-P energy: -28.966
bonds (distance) P-C4' energy: -28.435
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -29.763
Dist. restrs. and SS energy: 1.634 (S_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: 6
Temperature: 1.050000
Total energy: -426.721572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.721572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.902013 (E_RNA)
where:
Base-Base interactions energy: -323.775
where: short stacking energy: -111.729
Base-Backbone interact. energy: -0.081
local terms energy: -107.173398
where:
bonds (distance) C4'-P energy: -21.717
bonds (distance) P-C4' energy: -18.084
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -26.718
Dist. restrs. and SS energy: 4.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -452.824029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.824029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.775238 (E_RNA)
where:
Base-Base interactions energy: -349.410
where: short stacking energy: -130.502
Base-Backbone interact. energy: -0.092
local terms energy: -108.272915
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -26.993
flat angles C4'-P-C4' energy: -19.842
flat angles P-C4'-P energy: -12.510
tors. eta vs tors. theta energy: -30.303
Dist. restrs. and SS energy: 4.951 (S_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: -394.382565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.382565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.103545 (E_RNA)
where:
Base-Base interactions energy: -293.632
where: short stacking energy: -96.426
Base-Backbone interact. energy: 2.610
local terms energy: -110.081072
where:
bonds (distance) C4'-P energy: -25.422
bonds (distance) P-C4' energy: -24.688
flat angles C4'-P-C4' energy: -27.493
flat angles P-C4'-P energy: -11.729
tors. eta vs tors. theta energy: -20.748
Dist. restrs. and SS energy: 6.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -438.270697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.270697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.862027 (E_RNA)
where:
Base-Base interactions energy: -322.733
where: short stacking energy: -119.339
Base-Backbone interact. energy: -0.673
local terms energy: -118.694276
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -22.413
flat angles C4'-P-C4' energy: -22.241
flat angles P-C4'-P energy: -17.819
tors. eta vs tors. theta energy: -31.697
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -384.525955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.525955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.530949 (E_RNA)
where:
Base-Base interactions energy: -279.703
where: short stacking energy: -92.512
Base-Backbone interact. energy: -0.361
local terms energy: -117.466687
where:
bonds (distance) C4'-P energy: -18.835
bonds (distance) P-C4' energy: -31.711
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -14.718
tors. eta vs tors. theta energy: -22.328
Dist. restrs. and SS energy: 13.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -394.393008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.393008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.034867 (E_RNA)
where:
Base-Base interactions energy: -284.630
where: short stacking energy: -99.435
Base-Backbone interact. energy: -0.471
local terms energy: -122.933086
where:
bonds (distance) C4'-P energy: -27.518
bonds (distance) P-C4' energy: -30.715
flat angles C4'-P-C4' energy: -17.969
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -29.068
Dist. restrs. and SS energy: 13.642 (S_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: 6
Temperature: 1.350000
Total energy: -334.304877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.304877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.756293 (E_RNA)
where:
Base-Base interactions energy: -232.810
where: short stacking energy: -92.482
Base-Backbone interact. energy: -1.038
local terms energy: -107.908448
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -26.519
flat angles C4'-P-C4' energy: -19.295
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -26.210
Dist. restrs. and SS energy: 7.451 (S_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: -464.300822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.300822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.607162 (E_RNA)
where:
Base-Base interactions energy: -342.941
where: short stacking energy: -116.659
Base-Backbone interact. energy: -0.583
local terms energy: -125.082919
where:
bonds (distance) C4'-P energy: -25.891
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -31.118
flat angles P-C4'-P energy: -10.699
tors. eta vs tors. theta energy: -27.662
Dist. restrs. and SS energy: 4.306 (S_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: -503.569664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.569664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.805012 (E_RNA)
where:
Base-Base interactions energy: -376.457
where: short stacking energy: -141.059
Base-Backbone interact. energy: -0.182
local terms energy: -127.165796
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -29.240
flat angles C4'-P-C4' energy: -27.796
flat angles P-C4'-P energy: -11.112
tors. eta vs tors. theta energy: -35.081
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -433.601246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.601246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.448615 (E_RNA)
where:
Base-Base interactions energy: -317.598
where: short stacking energy: -120.511
Base-Backbone interact. energy: -0.337
local terms energy: -119.513432
where:
bonds (distance) C4'-P energy: -22.970
bonds (distance) P-C4' energy: -28.081
flat angles C4'-P-C4' energy: -25.110
flat angles P-C4'-P energy: -19.457
tors. eta vs tors. theta energy: -23.895
Dist. restrs. and SS energy: 3.847 (S_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: 7
Temperature: 1.050000
Total energy: -440.417071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.417071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.502286 (E_RNA)
where:
Base-Base interactions energy: -331.234
where: short stacking energy: -113.979
Base-Backbone interact. energy: -0.375
local terms energy: -114.699325
where:
bonds (distance) C4'-P energy: -27.955
bonds (distance) P-C4' energy: -22.862
flat angles C4'-P-C4' energy: -14.403
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -28.498
Dist. restrs. and SS energy: 5.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -432.989422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.989422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.749079 (E_RNA)
where:
Base-Base interactions energy: -327.590
where: short stacking energy: -122.314
Base-Backbone interact. energy: 3.047
local terms energy: -116.534018
where:
bonds (distance) C4'-P energy: -22.000
bonds (distance) P-C4' energy: -25.172
flat angles C4'-P-C4' energy: -24.607
flat angles P-C4'-P energy: -14.264
tors. eta vs tors. theta energy: -30.491
Dist. restrs. and SS energy: 7.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -462.073053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.073053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.317068 (E_RNA)
where:
Base-Base interactions energy: -323.492
where: short stacking energy: -126.338
Base-Backbone interact. energy: -0.869
local terms energy: -140.955790
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -31.118
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -14.241
tors. eta vs tors. theta energy: -35.968
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -358.331824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.331824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.841121 (E_RNA)
where:
Base-Base interactions energy: -276.122
where: short stacking energy: -98.904
Base-Backbone interact. energy: -0.621
local terms energy: -90.098052
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -13.121
flat angles C4'-P-C4' energy: -19.257
flat angles P-C4'-P energy: -9.261
tors. eta vs tors. theta energy: -23.660
Dist. restrs. and SS energy: 8.509 (S_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: -405.124364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.124364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.283234 (E_RNA)
where:
Base-Base interactions energy: -311.308
where: short stacking energy: -113.804
Base-Backbone interact. energy: -0.501
local terms energy: -98.474746
where:
bonds (distance) C4'-P energy: -18.949
bonds (distance) P-C4' energy: -19.988
flat angles C4'-P-C4' energy: -20.207
flat angles P-C4'-P energy: -9.240
tors. eta vs tors. theta energy: -30.091
Dist. restrs. and SS energy: 5.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -380.074456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.074456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.452826 (E_RNA)
where:
Base-Base interactions energy: -289.982
where: short stacking energy: -100.628
Base-Backbone interact. energy: 1.337
local terms energy: -102.807781
where:
bonds (distance) C4'-P energy: -21.127
bonds (distance) P-C4' energy: -23.658
flat angles C4'-P-C4' energy: -22.187
flat angles P-C4'-P energy: -13.126
tors. eta vs tors. theta energy: -22.709
Dist. restrs. and SS energy: 11.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -360.391437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.391437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.061275 (E_RNA)
where:
Base-Base interactions energy: -260.513
where: short stacking energy: -97.081
Base-Backbone interact. energy: -0.122
local terms energy: -110.611713
where:
bonds (distance) C4'-P energy: -19.735
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -22.459
flat angles P-C4'-P energy: -7.479
tors. eta vs tors. theta energy: -28.729
Dist. restrs. and SS energy: 7.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -540.730769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.730769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.272924 (E_RNA)
where:
Base-Base interactions energy: -389.541
where: short stacking energy: -149.631
Base-Backbone interact. energy: -0.761
local terms energy: -151.458119
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -31.675
flat angles C4'-P-C4' energy: -34.970
flat angles P-C4'-P energy: -19.596
tors. eta vs tors. theta energy: -40.564
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -451.811856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.811856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.603376 (E_RNA)
where:
Base-Base interactions energy: -340.603
where: short stacking energy: -118.867
Base-Backbone interact. energy: -0.154
local terms energy: -115.846616
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -17.817
flat angles P-C4'-P energy: -14.984
tors. eta vs tors. theta energy: -27.861
Dist. restrs. and SS energy: 4.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -448.388101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.388101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.875933 (E_RNA)
where:
Base-Base interactions energy: -335.618
where: short stacking energy: -118.869
Base-Backbone interact. energy: -0.274
local terms energy: -116.983289
where:
bonds (distance) C4'-P energy: -25.095
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -26.254
flat angles P-C4'-P energy: -12.366
tors. eta vs tors. theta energy: -27.100
Dist. restrs. and SS energy: 4.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -433.262255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.262255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.427898 (E_RNA)
where:
Base-Base interactions energy: -317.140
where: short stacking energy: -112.404
Base-Backbone interact. energy: -0.680
local terms energy: -119.607516
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -30.526
flat angles C4'-P-C4' energy: -23.404
flat angles P-C4'-P energy: -15.727
tors. eta vs tors. theta energy: -24.365
Dist. restrs. and SS energy: 4.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -457.120527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.120527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.017488 (E_RNA)
where:
Base-Base interactions energy: -323.412
where: short stacking energy: -124.436
Base-Backbone interact. energy: -0.513
local terms energy: -137.092043
where:
bonds (distance) C4'-P energy: -29.148
bonds (distance) P-C4' energy: -32.317
flat angles C4'-P-C4' energy: -32.094
flat angles P-C4'-P energy: -11.444
tors. eta vs tors. theta energy: -32.089
Dist. restrs. and SS energy: 3.897 (S_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: 8
Temperature: 1.150000
Total energy: -431.417778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.417778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.984075 (E_RNA)
where:
Base-Base interactions energy: -324.702
where: short stacking energy: -124.257
Base-Backbone interact. energy: -0.293
local terms energy: -117.988388
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -19.000
flat angles C4'-P-C4' energy: -21.176
flat angles P-C4'-P energy: -16.797
tors. eta vs tors. theta energy: -31.591
Dist. restrs. and SS energy: 11.566 (S_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: -438.012388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.012388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.500332 (E_RNA)
where:
Base-Base interactions energy: -319.588
where: short stacking energy: -111.385
Base-Backbone interact. energy: -0.192
local terms energy: -120.935856
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -29.278
flat angles C4'-P-C4' energy: -26.374
flat angles P-C4'-P energy: -11.031
tors. eta vs tors. theta energy: -28.047
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -364.916143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.916143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.823854 (E_RNA)
where:
Base-Base interactions energy: -268.868
where: short stacking energy: -91.084
Base-Backbone interact. energy: -0.672
local terms energy: -109.284084
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -24.449
flat angles C4'-P-C4' energy: -24.656
flat angles P-C4'-P energy: -15.438
tors. eta vs tors. theta energy: -19.726
Dist. restrs. and SS energy: 13.908 (S_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: 8
Temperature: 1.300000
Total energy: -369.004553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.004553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.166381 (E_RNA)
where:
Base-Base interactions energy: -270.179
where: short stacking energy: -106.139
Base-Backbone interact. energy: -0.325
local terms energy: -106.661979
where:
bonds (distance) C4'-P energy: -14.750
bonds (distance) P-C4' energy: -28.427
flat angles C4'-P-C4' energy: -18.818
flat angles P-C4'-P energy: -13.090
tors. eta vs tors. theta energy: -31.577
Dist. restrs. and SS energy: 8.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -358.122496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.122496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.997113 (E_RNA)
where:
Base-Base interactions energy: -254.918
where: short stacking energy: -92.277
Base-Backbone interact. energy: -0.007
local terms energy: -111.072116
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -22.539
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -22.937
Dist. restrs. and SS energy: 7.875 (S_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: -552.160407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.160407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.573456 (E_RNA)
where:
Base-Base interactions energy: -401.348
where: short stacking energy: -146.440
Base-Backbone interact. energy: -0.190
local terms energy: -151.036341
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -40.124
Dist. restrs. and SS energy: 0.413 (S_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: 9
Temperature: 0.950000
Total energy: -467.089033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.089033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.517309 (E_RNA)
where:
Base-Base interactions energy: -348.161
where: short stacking energy: -123.232
Base-Backbone interact. energy: -0.170
local terms energy: -120.186418
where:
bonds (distance) C4'-P energy: -28.860
bonds (distance) P-C4' energy: -27.169
flat angles C4'-P-C4' energy: -23.292
flat angles P-C4'-P energy: -16.751
tors. eta vs tors. theta energy: -24.114
Dist. restrs. and SS energy: 1.428 (S_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: -464.327207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.327207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.864255 (E_RNA)
where:
Base-Base interactions energy: -349.585
where: short stacking energy: -114.167
Base-Backbone interact. energy: -0.309
local terms energy: -115.970290
where:
bonds (distance) C4'-P energy: -21.651
bonds (distance) P-C4' energy: -28.485
flat angles C4'-P-C4' energy: -26.105
flat angles P-C4'-P energy: -13.902
tors. eta vs tors. theta energy: -25.827
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -464.394943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.394943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.386082 (E_RNA)
where:
Base-Base interactions energy: -329.684
where: short stacking energy: -116.758
Base-Backbone interact. energy: -0.024
local terms energy: -139.677956
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -28.968
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -30.772
Dist. restrs. and SS energy: 4.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -427.353820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.353820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.744873 (E_RNA)
where:
Base-Base interactions energy: -313.476
where: short stacking energy: -108.323
Base-Backbone interact. energy: 1.033
local terms energy: -116.302503
where:
bonds (distance) C4'-P energy: -21.802
bonds (distance) P-C4' energy: -29.854
flat angles C4'-P-C4' energy: -27.167
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -22.429
Dist. restrs. and SS energy: 1.391 (S_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: 9
Temperature: 1.150000
Total energy: -444.898147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.898147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.217658 (E_RNA)
where:
Base-Base interactions energy: -338.263
where: short stacking energy: -129.841
Base-Backbone interact. energy: -0.115
local terms energy: -112.938377
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -15.050
flat angles P-C4'-P energy: -17.563
tors. eta vs tors. theta energy: -30.337
Dist. restrs. and SS energy: 6.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -436.834549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.834549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.675428 (E_RNA)
where:
Base-Base interactions energy: -328.798
where: short stacking energy: -112.868
Base-Backbone interact. energy: 0.452
local terms energy: -113.507295
where:
bonds (distance) C4'-P energy: -18.862
bonds (distance) P-C4' energy: -25.499
flat angles C4'-P-C4' energy: -27.507
flat angles P-C4'-P energy: -12.271
tors. eta vs tors. theta energy: -29.369
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -420.143325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.143325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.182530 (E_RNA)
where:
Base-Base interactions energy: -314.899
where: short stacking energy: -112.408
Base-Backbone interact. energy: -0.444
local terms energy: -111.840130
where:
bonds (distance) C4'-P energy: -16.274
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -24.714
flat angles P-C4'-P energy: -12.998
tors. eta vs tors. theta energy: -30.603
Dist. restrs. and SS energy: 7.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -319.908167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.908167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.826887 (E_RNA)
where:
Base-Base interactions energy: -238.662
where: short stacking energy: -84.261
Base-Backbone interact. energy: -0.759
local terms energy: -90.406324
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -25.271
flat angles C4'-P-C4' energy: -10.493
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -15.257
Dist. restrs. and SS energy: 9.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -368.733045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.733045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.688995 (E_RNA)
where:
Base-Base interactions energy: -265.586
where: short stacking energy: -95.974
Base-Backbone interact. energy: -0.063
local terms energy: -114.182775
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -22.321
flat angles P-C4'-P energy: -13.983
tors. eta vs tors. theta energy: -21.742
Dist. restrs. and SS energy: 10.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -554.336411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.336411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.560598 (E_RNA)
where:
Base-Base interactions energy: -405.867
where: short stacking energy: -155.174
Base-Backbone interact. energy: -0.211
local terms energy: -148.482649
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -41.039
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -468.927638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.927638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.669353 (E_RNA)
where:
Base-Base interactions energy: -342.604
where: short stacking energy: -111.720
Base-Backbone interact. energy: -0.796
local terms energy: -126.269424
where:
bonds (distance) C4'-P energy: -29.626
bonds (distance) P-C4' energy: -32.954
flat angles C4'-P-C4' energy: -24.827
flat angles P-C4'-P energy: -10.140
tors. eta vs tors. theta energy: -28.722
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -458.275493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.275493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.350499 (E_RNA)
where:
Base-Base interactions energy: -344.030
where: short stacking energy: -120.877
Base-Backbone interact. energy: -0.209
local terms energy: -116.111705
where:
bonds (distance) C4'-P energy: -24.966
bonds (distance) P-C4' energy: -25.048
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -10.249
tors. eta vs tors. theta energy: -27.231
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -477.235254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.235254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.342764 (E_RNA)
where:
Base-Base interactions energy: -349.076
where: short stacking energy: -126.410
Base-Backbone interact. energy: -0.825
local terms energy: -128.442135
where:
bonds (distance) C4'-P energy: -23.249
bonds (distance) P-C4' energy: -28.450
flat angles C4'-P-C4' energy: -26.758
flat angles P-C4'-P energy: -18.589
tors. eta vs tors. theta energy: -31.396
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -441.327426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.327426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.448383 (E_RNA)
where:
Base-Base interactions energy: -326.256
where: short stacking energy: -118.046
Base-Backbone interact. energy: -1.111
local terms energy: -123.792748
where:
bonds (distance) C4'-P energy: -27.451
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -26.873
flat angles P-C4'-P energy: -10.876
tors. eta vs tors. theta energy: -27.553
Dist. restrs. and SS energy: 5.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.711 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -480.777913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.777913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.878342 (E_RNA)
where:
Base-Base interactions energy: -353.976
where: short stacking energy: -129.733
Base-Backbone interact. energy: 0.398
local terms energy: -130.300868
where:
bonds (distance) C4'-P energy: -18.206
bonds (distance) P-C4' energy: -29.974
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -22.324
tors. eta vs tors. theta energy: -32.508
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -442.044985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.044985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.984261 (E_RNA)
where:
Base-Base interactions energy: -315.023
where: short stacking energy: -120.166
Base-Backbone interact. energy: 1.404
local terms energy: -131.365455
where:
bonds (distance) C4'-P energy: -23.213
bonds (distance) P-C4' energy: -34.160
flat angles C4'-P-C4' energy: -26.858
flat angles P-C4'-P energy: -17.754
tors. eta vs tors. theta energy: -29.381
Dist. restrs. and SS energy: 2.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -425.920832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.920832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.263359 (E_RNA)
where:
Base-Base interactions energy: -322.997
where: short stacking energy: -123.161
Base-Backbone interact. energy: -0.083
local terms energy: -105.184317
where:
bonds (distance) C4'-P energy: -16.559
bonds (distance) P-C4' energy: -22.050
flat angles C4'-P-C4' energy: -18.242
flat angles P-C4'-P energy: -15.848
tors. eta vs tors. theta energy: -32.485
Dist. restrs. and SS energy: 2.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -404.514919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.514919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.435751 (E_RNA)
where:
Base-Base interactions energy: -298.697
where: short stacking energy: -108.222
Base-Backbone interact. energy: -0.279
local terms energy: -113.459931
where:
bonds (distance) C4'-P energy: -21.775
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -24.592
flat angles P-C4'-P energy: -10.760
tors. eta vs tors. theta energy: -25.799
Dist. restrs. and SS energy: 7.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -324.563233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.563233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.829490 (E_RNA)
where:
Base-Base interactions energy: -241.462
where: short stacking energy: -80.784
Base-Backbone interact. energy: -0.429
local terms energy: -94.348763
where:
bonds (distance) C4'-P energy: -22.339
bonds (distance) P-C4' energy: -24.107
flat angles C4'-P-C4' energy: -20.379
flat angles P-C4'-P energy: -8.031
tors. eta vs tors. theta energy: -19.493
Dist. restrs. and SS energy: 10.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -548.018626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.018626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.443737 (E_RNA)
where:
Base-Base interactions energy: -394.570
where: short stacking energy: -151.188
Base-Backbone interact. energy: -0.250
local terms energy: -153.623306
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -32.853
flat angles C4'-P-C4' energy: -27.322
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -41.799
Dist. restrs. and SS energy: 0.425 (S_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: 11
Temperature: 0.950000
Total energy: -475.892412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.892412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.229109 (E_RNA)
where:
Base-Base interactions energy: -341.442
where: short stacking energy: -126.542
Base-Backbone interact. energy: -0.015
local terms energy: -138.772568
where:
bonds (distance) C4'-P energy: -31.451
bonds (distance) P-C4' energy: -28.708
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -29.043
Dist. restrs. and SS energy: 4.337 (S_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: 11
Temperature: 1.000000
Total energy: -461.533497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.533497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.108317 (E_RNA)
where:
Base-Base interactions energy: -335.727
where: short stacking energy: -124.188
Base-Backbone interact. energy: 1.086
local terms energy: -132.468075
where:
bonds (distance) C4'-P energy: -31.297
bonds (distance) P-C4' energy: -25.133
flat angles C4'-P-C4' energy: -26.221
flat angles P-C4'-P energy: -17.233
tors. eta vs tors. theta energy: -32.584
Dist. restrs. and SS energy: 5.575 (S_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: 11
Temperature: 1.050000
Total energy: -460.643540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.643540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.938181 (E_RNA)
where:
Base-Base interactions energy: -330.034
where: short stacking energy: -119.864
Base-Backbone interact. energy: 0.948
local terms energy: -137.153712
where:
bonds (distance) C4'-P energy: -29.650
bonds (distance) P-C4' energy: -26.175
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -28.542
Dist. restrs. and SS energy: 5.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -465.894973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.894973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.376900 (E_RNA)
where:
Base-Base interactions energy: -347.682
where: short stacking energy: -128.586
Base-Backbone interact. energy: -0.043
local terms energy: -121.651663
where:
bonds (distance) C4'-P energy: -20.915
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -20.607
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -31.543
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -431.026403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.026403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.185183 (E_RNA)
where:
Base-Base interactions energy: -324.170
where: short stacking energy: -113.019
Base-Backbone interact. energy: -0.978
local terms energy: -110.037435
where:
bonds (distance) C4'-P energy: -19.137
bonds (distance) P-C4' energy: -25.005
flat angles C4'-P-C4' energy: -23.225
flat angles P-C4'-P energy: -13.770
tors. eta vs tors. theta energy: -28.900
Dist. restrs. and SS energy: 4.159 (S_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: 11
Temperature: 1.200000
Total energy: -465.450251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.450251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.192388 (E_RNA)
where:
Base-Base interactions energy: -351.162
where: short stacking energy: -125.738
Base-Backbone interact. energy: 0.085
local terms energy: -115.115206
where:
bonds (distance) C4'-P energy: -17.036
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -14.571
tors. eta vs tors. theta energy: -25.901
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -449.157508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.157508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.632214 (E_RNA)
where:
Base-Base interactions energy: -325.803
where: short stacking energy: -123.780
Base-Backbone interact. energy: 0.648
local terms energy: -130.477289
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -28.889
flat angles C4'-P-C4' energy: -24.408
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -32.019
Dist. restrs. and SS energy: 6.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -416.503384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.503384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.800648 (E_RNA)
where:
Base-Base interactions energy: -302.228
where: short stacking energy: -123.999
Base-Backbone interact. energy: 1.638
local terms energy: -124.210634
where:
bonds (distance) C4'-P energy: -25.604
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -26.743
flat angles P-C4'-P energy: -15.120
tors. eta vs tors. theta energy: -27.203
Dist. restrs. and SS energy: 8.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -369.716478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.716478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.719587 (E_RNA)
where:
Base-Base interactions energy: -286.963
where: short stacking energy: -100.286
Base-Backbone interact. energy: -0.179
local terms energy: -89.577161
where:
bonds (distance) C4'-P energy: -13.613
bonds (distance) P-C4' energy: -13.845
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -15.346
tors. eta vs tors. theta energy: -25.881
Dist. restrs. and SS energy: 7.003 (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: 7
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -561.474477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.474477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.603853 (E_RNA)
where:
Base-Base interactions energy: -405.239
where: short stacking energy: -153.465
Base-Backbone interact. energy: -0.010
local terms energy: -159.599275
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -29.589
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -47.100
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.244 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -481.229894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.229894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.428399 (E_RNA)
where:
Base-Base interactions energy: -345.508
where: short stacking energy: -126.107
Base-Backbone interact. energy: -0.030
local terms energy: -137.890416
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -29.449
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -28.973
Dist. restrs. and SS energy: 2.199 (S_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: -479.391241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.391241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.823616 (E_RNA)
where:
Base-Base interactions energy: -344.951
where: short stacking energy: -130.392
Base-Backbone interact. energy: -0.492
local terms energy: -139.380954
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -28.646
flat angles C4'-P-C4' energy: -24.633
flat angles P-C4'-P energy: -23.392
tors. eta vs tors. theta energy: -33.954
Dist. restrs. and SS energy: 5.432 (S_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: 12
Temperature: 1.050000
Total energy: -494.397752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.397752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.726865 (E_RNA)
where:
Base-Base interactions energy: -359.667
where: short stacking energy: -134.042
Base-Backbone interact. energy: -0.839
local terms energy: -136.220793
where:
bonds (distance) C4'-P energy: -30.772
bonds (distance) P-C4' energy: -29.020
flat angles C4'-P-C4' energy: -25.468
flat angles P-C4'-P energy: -17.731
tors. eta vs tors. theta energy: -33.230
Dist. restrs. and SS energy: 2.329 (S_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: -459.968278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.968278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.516557 (E_RNA)
where:
Base-Base interactions energy: -339.930
where: short stacking energy: -122.665
Base-Backbone interact. energy: 0.409
local terms energy: -125.995521
where:
bonds (distance) C4'-P energy: -22.219
bonds (distance) P-C4' energy: -29.293
flat angles C4'-P-C4' energy: -23.714
flat angles P-C4'-P energy: -20.362
tors. eta vs tors. theta energy: -30.408
Dist. restrs. and SS energy: 5.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -449.085729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.085729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.132335 (E_RNA)
where:
Base-Base interactions energy: -333.729
where: short stacking energy: -122.833
Base-Backbone interact. energy: -0.167
local terms energy: -121.849515
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -24.715
flat angles C4'-P-C4' energy: -22.227
flat angles P-C4'-P energy: -14.289
tors. eta vs tors. theta energy: -34.632
Dist. restrs. and SS energy: 5.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -468.009196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.009196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.526218 (E_RNA)
where:
Base-Base interactions energy: -346.088
where: short stacking energy: -129.171
Base-Backbone interact. energy: 1.369
local terms energy: -125.807217
where:
bonds (distance) C4'-P energy: -24.158
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -31.393
Dist. restrs. and SS energy: 2.517 (S_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: -434.540886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.540886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.975217 (E_RNA)
where:
Base-Base interactions energy: -311.747
where: short stacking energy: -106.119
Base-Backbone interact. energy: -0.961
local terms energy: -124.266493
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -27.381
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -24.591
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -426.342116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.342116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.772778 (E_RNA)
where:
Base-Base interactions energy: -304.212
where: short stacking energy: -120.164
Base-Backbone interact. energy: 0.390
local terms energy: -126.951066
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -24.868
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -16.975
tors. eta vs tors. theta energy: -32.277
Dist. restrs. and SS energy: 4.431 (S_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: -390.969947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.969947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.436901 (E_RNA)
where:
Base-Base interactions energy: -287.908
where: short stacking energy: -112.736
Base-Backbone interact. energy: -1.352
local terms energy: -104.177563
where:
bonds (distance) C4'-P energy: -21.027
bonds (distance) P-C4' energy: -17.514
flat angles C4'-P-C4' energy: -21.101
flat angles P-C4'-P energy: -15.738
tors. eta vs tors. theta energy: -28.797
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -579.275720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.275720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.498645 (E_RNA)
where:
Base-Base interactions energy: -419.019
where: short stacking energy: -169.481
Base-Backbone interact. energy: -0.001
local terms energy: -160.478046
where:
bonds (distance) C4'-P energy: -28.569
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -30.805
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -46.727
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: 2, replica: 5
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -486.829047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.829047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.920355 (E_RNA)
where:
Base-Base interactions energy: -360.173
where: short stacking energy: -133.200
Base-Backbone interact. energy: -0.047
local terms energy: -128.699937
where:
bonds (distance) C4'-P energy: -22.018
bonds (distance) P-C4' energy: -24.483
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -31.787
Dist. restrs. and SS energy: 2.091 (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: 13
Temperature: 1.000000
Total energy: -495.193848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.193848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.484281 (E_RNA)
where:
Base-Base interactions energy: -360.922
where: short stacking energy: -134.403
Base-Backbone interact. energy: 3.182
local terms energy: -139.743740
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -29.702
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -36.787
Dist. restrs. and SS energy: 2.290 (S_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: -465.275133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.275133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.861547 (E_RNA)
where:
Base-Base interactions energy: -342.995
where: short stacking energy: -130.409
Base-Backbone interact. energy: 0.013
local terms energy: -126.880069
where:
bonds (distance) C4'-P energy: -28.502
bonds (distance) P-C4' energy: -22.398
flat angles C4'-P-C4' energy: -25.898
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -31.255
Dist. restrs. and SS energy: 4.586 (S_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: 13
Temperature: 1.100000
Total energy: -492.620972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.620972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.139677 (E_RNA)
where:
Base-Base interactions energy: -374.847
where: short stacking energy: -135.399
Base-Backbone interact. energy: 0.504
local terms energy: -121.796572
where:
bonds (distance) C4'-P energy: -22.132
bonds (distance) P-C4' energy: -23.683
flat angles C4'-P-C4' energy: -25.149
flat angles P-C4'-P energy: -16.440
tors. eta vs tors. theta energy: -34.393
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -481.577035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.577035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.076596 (E_RNA)
where:
Base-Base interactions energy: -349.522
where: short stacking energy: -126.749
Base-Backbone interact. energy: 0.032
local terms energy: -132.585843
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -28.493
flat angles P-C4'-P energy: -20.330
tors. eta vs tors. theta energy: -31.111
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -435.487046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.487046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.543629 (E_RNA)
where:
Base-Base interactions energy: -308.160
where: short stacking energy: -118.764
Base-Backbone interact. energy: 0.046
local terms energy: -133.429932
where:
bonds (distance) C4'-P energy: -22.960
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -27.592
flat angles P-C4'-P energy: -16.003
tors. eta vs tors. theta energy: -38.479
Dist. restrs. and SS energy: 6.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -434.676081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.676081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.458808 (E_RNA)
where:
Base-Base interactions energy: -319.890
where: short stacking energy: -121.087
Base-Backbone interact. energy: 1.184
local terms energy: -123.752589
where:
bonds (distance) C4'-P energy: -29.471
bonds (distance) P-C4' energy: -27.517
flat angles C4'-P-C4' energy: -22.862
flat angles P-C4'-P energy: -15.486
tors. eta vs tors. theta energy: -28.417
Dist. restrs. and SS energy: 7.783 (S_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: -431.061423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.061423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.148054 (E_RNA)
where:
Base-Base interactions energy: -315.319
where: short stacking energy: -112.710
Base-Backbone interact. energy: 0.200
local terms energy: -119.028517
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -19.575
flat angles C4'-P-C4' energy: -28.424
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -27.958
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -402.190963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.190963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.135841 (E_RNA)
where:
Base-Base interactions energy: -300.321
where: short stacking energy: -117.729
Base-Backbone interact. energy: 2.043
local terms energy: -115.696830
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -11.124
tors. eta vs tors. theta energy: -31.459
Dist. restrs. and SS energy: 8.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.839 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -574.929140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.929140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.021004 (E_RNA)
where:
Base-Base interactions energy: -421.928
where: short stacking energy: -162.491
Base-Backbone interact. energy: -0.010
local terms energy: -153.224622
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -29.031
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -19.599
tors. eta vs tors. theta energy: -49.086
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -494.936368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.936368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.956225 (E_RNA)
where:
Base-Base interactions energy: -363.495
where: short stacking energy: -133.725
Base-Backbone interact. energy: -0.004
local terms energy: -132.457018
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -25.851
flat angles P-C4'-P energy: -15.328
tors. eta vs tors. theta energy: -32.822
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -508.405263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.405263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.634139 (E_RNA)
where:
Base-Base interactions energy: -375.028
where: short stacking energy: -148.314
Base-Backbone interact. energy: -0.441
local terms energy: -135.165458
where:
bonds (distance) C4'-P energy: -22.565
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -36.335
Dist. restrs. and SS energy: 2.229 (S_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: -472.866070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.866070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.091770 (E_RNA)
where:
Base-Base interactions energy: -342.754
where: short stacking energy: -130.600
Base-Backbone interact. energy: -0.129
local terms energy: -132.208297
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -21.814
flat angles P-C4'-P energy: -24.191
tors. eta vs tors. theta energy: -28.816
Dist. restrs. and SS energy: 2.226 (S_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: 14
Temperature: 1.100000
Total energy: -507.148072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.148072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.455120 (E_RNA)
where:
Base-Base interactions energy: -383.347
where: short stacking energy: -145.114
Base-Backbone interact. energy: 0.274
local terms energy: -124.381224
where:
bonds (distance) C4'-P energy: -19.375
bonds (distance) P-C4' energy: -23.889
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -18.065
tors. eta vs tors. theta energy: -35.060
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -473.704074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.704074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.354117 (E_RNA)
where:
Base-Base interactions energy: -344.970
where: short stacking energy: -136.350
Base-Backbone interact. energy: -0.019
local terms energy: -132.365558
where:
bonds (distance) C4'-P energy: -20.178
bonds (distance) P-C4' energy: -27.302
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -33.580
Dist. restrs. and SS energy: 3.650 (S_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: -450.590616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.590616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.849139 (E_RNA)
where:
Base-Base interactions energy: -337.527
where: short stacking energy: -129.629
Base-Backbone interact. energy: -0.034
local terms energy: -119.288110
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -20.012
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -17.752
tors. eta vs tors. theta energy: -28.606
Dist. restrs. and SS energy: 6.259 (S_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: 14
Temperature: 1.250000
Total energy: -441.335589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.335589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.421811 (E_RNA)
where:
Base-Base interactions energy: -330.480
where: short stacking energy: -126.882
Base-Backbone interact. energy: 0.076
local terms energy: -118.018659
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -20.446
flat angles P-C4'-P energy: -19.537
tors. eta vs tors. theta energy: -36.781
Dist. restrs. and SS energy: 7.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -433.111185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.111185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.306291 (E_RNA)
where:
Base-Base interactions energy: -328.650
where: short stacking energy: -125.439
Base-Backbone interact. energy: 0.957
local terms energy: -106.612520
where:
bonds (distance) C4'-P energy: -15.557
bonds (distance) P-C4' energy: -14.708
flat angles C4'-P-C4' energy: -27.291
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -32.212
Dist. restrs. and SS energy: 1.195 (S_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: 14
Temperature: 1.350000
Total energy: -381.218219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.218219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.179295 (E_RNA)
where:
Base-Base interactions energy: -285.594
where: short stacking energy: -108.498
Base-Backbone interact. energy: 2.304
local terms energy: -105.889445
where:
bonds (distance) C4'-P energy: -15.990
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -11.988
tors. eta vs tors. theta energy: -23.048
Dist. restrs. and SS energy: 7.961 (S_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: -576.550615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.550615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.615117 (E_RNA)
where:
Base-Base interactions energy: -418.835
where: short stacking energy: -160.795
Base-Backbone interact. energy: -0.022
local terms energy: -157.758311
where:
bonds (distance) C4'-P energy: -30.155
bonds (distance) P-C4' energy: -26.709
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -46.614
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: 4
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -518.382263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.382263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.839773 (E_RNA)
where:
Base-Base interactions energy: -384.384
where: short stacking energy: -148.158
Base-Backbone interact. energy: -1.117
local terms energy: -134.339477
where:
bonds (distance) C4'-P energy: -28.922
bonds (distance) P-C4' energy: -23.449
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -38.562
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -493.362569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.362569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.605953 (E_RNA)
where:
Base-Base interactions energy: -361.456
where: short stacking energy: -129.473
Base-Backbone interact. energy: -0.124
local terms energy: -133.228599
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -31.747
flat angles C4'-P-C4' energy: -25.266
flat angles P-C4'-P energy: -16.571
tors. eta vs tors. theta energy: -34.553
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -525.885291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.885291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.517339 (E_RNA)
where:
Base-Base interactions energy: -389.417
where: short stacking energy: -151.512
Base-Backbone interact. energy: -0.101
local terms energy: -136.999388
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -39.543
Dist. restrs. and SS energy: 0.632 (S_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: -464.610397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.610397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.986599 (E_RNA)
where:
Base-Base interactions energy: -342.520
where: short stacking energy: -129.752
Base-Backbone interact. energy: -0.282
local terms energy: -125.184447
where:
bonds (distance) C4'-P energy: -20.205
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -13.534
tors. eta vs tors. theta energy: -31.893
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -466.331774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.331774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.109823 (E_RNA)
where:
Base-Base interactions energy: -342.434
where: short stacking energy: -140.028
Base-Backbone interact. energy: -0.283
local terms energy: -128.479509
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -21.797
flat angles C4'-P-C4' energy: -28.549
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -40.424
Dist. restrs. and SS energy: 4.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -452.831340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.831340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.460168 (E_RNA)
where:
Base-Base interactions energy: -332.802
where: short stacking energy: -136.592
Base-Backbone interact. energy: 0.522
local terms energy: -127.180176
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -22.939
flat angles P-C4'-P energy: -17.130
tors. eta vs tors. theta energy: -36.029
Dist. restrs. and SS energy: 6.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -439.801720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.801720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.984722 (E_RNA)
where:
Base-Base interactions energy: -329.165
where: short stacking energy: -119.802
Base-Backbone interact. energy: 0.905
local terms energy: -115.724362
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -24.553
flat angles C4'-P-C4' energy: -22.835
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -28.476
Dist. restrs. and SS energy: 4.183 (S_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: 15
Temperature: 1.300000
Total energy: -426.562252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.562252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.236517 (E_RNA)
where:
Base-Base interactions energy: -313.941
where: short stacking energy: -121.781
Base-Backbone interact. energy: -0.463
local terms energy: -117.832758
where:
bonds (distance) C4'-P energy: -10.940
bonds (distance) P-C4' energy: -23.432
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -34.192
Dist. restrs. and SS energy: 5.674 (S_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: 15
Temperature: 1.350000
Total energy: -395.003195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.003195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.406585 (E_RNA)
where:
Base-Base interactions energy: -283.162
where: short stacking energy: -109.771
Base-Backbone interact. energy: 0.006
local terms energy: -119.066518
where:
bonds (distance) C4'-P energy: -29.778
bonds (distance) P-C4' energy: -25.055
flat angles C4'-P-C4' energy: -18.130
flat angles P-C4'-P energy: -17.544
tors. eta vs tors. theta energy: -28.561
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -573.459198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.459198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.501483 (E_RNA)
where:
Base-Base interactions energy: -422.572
where: short stacking energy: -164.355
Base-Backbone interact. energy: -0.020
local terms energy: -150.909618
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -28.402
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -46.802
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -519.759890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.759890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.984221 (E_RNA)
where:
Base-Base interactions energy: -377.216
where: short stacking energy: -143.004
Base-Backbone interact. energy: -0.389
local terms energy: -144.378865
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -19.412
tors. eta vs tors. theta energy: -35.917
Dist. restrs. and SS energy: 2.224 (S_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: -535.289501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.289501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.535787 (E_RNA)
where:
Base-Base interactions energy: -384.324
where: short stacking energy: -143.923
Base-Backbone interact. energy: -0.351
local terms energy: -150.861751
where:
bonds (distance) C4'-P energy: -29.903
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -33.424
flat angles P-C4'-P energy: -20.848
tors. eta vs tors. theta energy: -35.784
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -513.488052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.488052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.514412 (E_RNA)
where:
Base-Base interactions energy: -388.196
where: short stacking energy: -139.204
Base-Backbone interact. energy: -0.049
local terms energy: -132.269242
where:
bonds (distance) C4'-P energy: -21.102
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -35.253
Dist. restrs. and SS energy: 7.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -469.406419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.406419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.842394 (E_RNA)
where:
Base-Base interactions energy: -352.164
where: short stacking energy: -129.670
Base-Backbone interact. energy: -0.273
local terms energy: -122.236635
where:
bonds (distance) C4'-P energy: -23.001
bonds (distance) P-C4' energy: -20.364
flat angles C4'-P-C4' energy: -27.238
flat angles P-C4'-P energy: -18.767
tors. eta vs tors. theta energy: -32.867
Dist. restrs. and SS energy: 4.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -451.814617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.814617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.418207 (E_RNA)
where:
Base-Base interactions energy: -330.832
where: short stacking energy: -125.116
Base-Backbone interact. energy: -0.012
local terms energy: -124.574194
where:
bonds (distance) C4'-P energy: -21.510
bonds (distance) P-C4' energy: -22.227
flat angles C4'-P-C4' energy: -29.510
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -31.343
Dist. restrs. and SS energy: 3.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -444.069063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.069063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.380786 (E_RNA)
where:
Base-Base interactions energy: -325.150
where: short stacking energy: -116.026
Base-Backbone interact. energy: -0.010
local terms energy: -123.686114
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -18.472
flat angles C4'-P-C4' energy: -28.025
flat angles P-C4'-P energy: -15.504
tors. eta vs tors. theta energy: -35.822
Dist. restrs. and SS energy: 4.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -471.802063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.802063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.050272 (E_RNA)
where:
Base-Base interactions energy: -340.932
where: short stacking energy: -130.132
Base-Backbone interact. energy: -0.901
local terms energy: -131.217705
where:
bonds (distance) C4'-P energy: -29.454
bonds (distance) P-C4' energy: -20.653
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -19.198
tors. eta vs tors. theta energy: -33.174
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -428.751618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.751618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.967560 (E_RNA)
where:
Base-Base interactions energy: -316.207
where: short stacking energy: -113.258
Base-Backbone interact. energy: -0.511
local terms energy: -116.249498
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -23.236
flat angles C4'-P-C4' energy: -20.938
flat angles P-C4'-P energy: -12.589
tors. eta vs tors. theta energy: -30.766
Dist. restrs. and SS energy: 4.216 (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: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -399.853429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.853429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.527460 (E_RNA)
where:
Base-Base interactions energy: -289.882
where: short stacking energy: -99.660
Base-Backbone interact. energy: -0.153
local terms energy: -112.492952
where:
bonds (distance) C4'-P energy: -28.178
bonds (distance) P-C4' energy: -21.335
flat angles C4'-P-C4' energy: -13.821
flat angles P-C4'-P energy: -16.379
tors. eta vs tors. theta energy: -32.781
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -582.883981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.883981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.222361 (E_RNA)
where:
Base-Base interactions energy: -416.085
where: short stacking energy: -165.027
Base-Backbone interact. energy: -0.005
local terms energy: -168.934575
where:
bonds (distance) C4'-P energy: -31.926
bonds (distance) P-C4' energy: -32.740
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -49.065
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -529.492708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.492708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.224453 (E_RNA)
where:
Base-Base interactions energy: -385.625
where: short stacking energy: -147.949
Base-Backbone interact. energy: 3.429
local terms energy: -148.028654
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -30.320
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -23.790
tors. eta vs tors. theta energy: -33.717
Dist. restrs. and SS energy: 0.732 (S_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: 17
Temperature: 1.000000
Total energy: -527.990267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.990267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.038849 (E_RNA)
where:
Base-Base interactions energy: -386.288
where: short stacking energy: -145.805
Base-Backbone interact. energy: -0.428
local terms energy: -143.322429
where:
bonds (distance) C4'-P energy: -25.258
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -27.769
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -39.224
Dist. restrs. and SS energy: 2.049 (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: 5
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -524.720269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.720269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.808945 (E_RNA)
where:
Base-Base interactions energy: -396.466
where: short stacking energy: -137.758
Base-Backbone interact. energy: 0.624
local terms energy: -132.966375
where:
bonds (distance) C4'-P energy: -20.749
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -35.667
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -487.127314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.127314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.969434 (E_RNA)
where:
Base-Base interactions energy: -364.723
where: short stacking energy: -138.778
Base-Backbone interact. energy: -0.301
local terms energy: -127.945432
where:
bonds (distance) C4'-P energy: -22.575
bonds (distance) P-C4' energy: -20.032
flat angles C4'-P-C4' energy: -21.103
flat angles P-C4'-P energy: -26.202
tors. eta vs tors. theta energy: -38.033
Dist. restrs. and SS energy: 5.842 (S_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: 17
Temperature: 1.150000
Total energy: -457.024125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.024125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.095016 (E_RNA)
where:
Base-Base interactions energy: -338.489
where: short stacking energy: -131.047
Base-Backbone interact. energy: 0.942
local terms energy: -125.548299
where:
bonds (distance) C4'-P energy: -30.425
bonds (distance) P-C4' energy: -22.936
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -11.706
tors. eta vs tors. theta energy: -30.439
Dist. restrs. and SS energy: 6.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -469.748483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.748483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.974033 (E_RNA)
where:
Base-Base interactions energy: -342.615
where: short stacking energy: -130.791
Base-Backbone interact. energy: -0.092
local terms energy: -131.267241
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -25.530
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -31.289
Dist. restrs. and SS energy: 4.226 (S_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: -468.248314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.248314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.957968 (E_RNA)
where:
Base-Base interactions energy: -350.744
where: short stacking energy: -129.295
Base-Backbone interact. energy: 0.801
local terms energy: -119.015244
where:
bonds (distance) C4'-P energy: -19.607
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -21.228
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -34.547
Dist. restrs. and SS energy: 0.710 (S_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: 17
Temperature: 1.300000
Total energy: -424.357523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.357523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.519154 (E_RNA)
where:
Base-Base interactions energy: -313.960
where: short stacking energy: -119.653
Base-Backbone interact. energy: -0.472
local terms energy: -116.087080
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -23.817
flat angles C4'-P-C4' energy: -17.702
flat angles P-C4'-P energy: -15.576
tors. eta vs tors. theta energy: -30.824
Dist. restrs. and SS energy: 6.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -416.670587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.670587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.909601 (E_RNA)
where:
Base-Base interactions energy: -312.330
where: short stacking energy: -113.920
Base-Backbone interact. energy: 0.543
local terms energy: -115.361820
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -21.743
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -32.462
Dist. restrs. and SS energy: 8.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -590.933020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.933020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.129611 (E_RNA)
where:
Base-Base interactions energy: -423.655
where: short stacking energy: -164.829
Base-Backbone interact. energy: -0.245
local terms energy: -167.628278
where:
bonds (distance) C4'-P energy: -25.301
bonds (distance) P-C4' energy: -34.344
flat angles C4'-P-C4' energy: -31.993
flat angles P-C4'-P energy: -25.550
tors. eta vs tors. theta energy: -50.439
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -545.703354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.703354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.314544 (E_RNA)
where:
Base-Base interactions energy: -396.801
where: short stacking energy: -153.343
Base-Backbone interact. energy: -0.504
local terms energy: -149.009120
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -30.708
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -19.649
tors. eta vs tors. theta energy: -39.720
Dist. restrs. and SS energy: 0.611 (S_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: 18
Temperature: 1.000000
Total energy: -527.772842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.772842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.622571 (E_RNA)
where:
Base-Base interactions energy: -392.643
where: short stacking energy: -153.277
Base-Backbone interact. energy: -0.383
local terms energy: -137.596519
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -23.175
flat angles C4'-P-C4' energy: -25.814
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -39.729
Dist. restrs. and SS energy: 2.850 (S_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: 18
Temperature: 1.050000
Total energy: -506.031557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.031557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.653475 (E_RNA)
where:
Base-Base interactions energy: -376.782
where: short stacking energy: -137.228
Base-Backbone interact. energy: 0.043
local terms energy: -135.914324
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -27.625
flat angles P-C4'-P energy: -16.597
tors. eta vs tors. theta energy: -36.759
Dist. restrs. and SS energy: 6.622 (S_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: 18
Temperature: 1.100000
Total energy: -481.405597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.405597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.418435 (E_RNA)
where:
Base-Base interactions energy: -348.766
where: short stacking energy: -122.264
Base-Backbone interact. energy: -0.344
local terms energy: -135.137324
where:
bonds (distance) C4'-P energy: -23.485
bonds (distance) P-C4' energy: -26.704
flat angles C4'-P-C4' energy: -26.216
flat angles P-C4'-P energy: -24.201
tors. eta vs tors. theta energy: -34.532
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -467.670304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.670304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.606090 (E_RNA)
where:
Base-Base interactions energy: -347.940
where: short stacking energy: -129.483
Base-Backbone interact. energy: -0.264
local terms energy: -120.401689
where:
bonds (distance) C4'-P energy: -17.797
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -25.375
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -30.549
Dist. restrs. and SS energy: 0.936 (S_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: 18
Temperature: 1.200000
Total energy: -460.961791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.961791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.745745 (E_RNA)
where:
Base-Base interactions energy: -339.489
where: short stacking energy: -121.992
Base-Backbone interact. energy: -1.417
local terms energy: -120.839156
where:
bonds (distance) C4'-P energy: -21.349
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -22.025
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -30.014
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -443.083188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.083188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.997309 (E_RNA)
where:
Base-Base interactions energy: -315.341
where: short stacking energy: -115.548
Base-Backbone interact. energy: 0.435
local terms energy: -135.091401
where:
bonds (distance) C4'-P energy: -26.625
bonds (distance) P-C4' energy: -23.845
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -18.558
tors. eta vs tors. theta energy: -35.280
Dist. restrs. and SS energy: 6.914 (S_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: 18
Temperature: 1.300000
Total energy: -438.596410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.596410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.768029 (E_RNA)
where:
Base-Base interactions energy: -330.865
where: short stacking energy: -115.271
Base-Backbone interact. energy: -1.361
local terms energy: -110.541332
where:
bonds (distance) C4'-P energy: -25.816
bonds (distance) P-C4' energy: -19.462
flat angles C4'-P-C4' energy: -12.439
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -33.001
Dist. restrs. and SS energy: 4.172 (S_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: 18
Temperature: 1.350000
Total energy: -406.280467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.280467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.620397 (E_RNA)
where:
Base-Base interactions energy: -310.795
where: short stacking energy: -114.365
Base-Backbone interact. energy: -0.663
local terms energy: -100.163002
where:
bonds (distance) C4'-P energy: -23.061
bonds (distance) P-C4' energy: -11.719
flat angles C4'-P-C4' energy: -20.598
flat angles P-C4'-P energy: -17.260
tors. eta vs tors. theta energy: -27.525
Dist. restrs. and SS energy: 5.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -591.186948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.186948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.475174 (E_RNA)
where:
Base-Base interactions energy: -427.096
where: short stacking energy: -167.900
Base-Backbone interact. energy: -0.010
local terms energy: -165.353668
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -26.672
flat angles C4'-P-C4' energy: -34.466
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -50.542
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -529.736314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.736314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.097558 (E_RNA)
where:
Base-Base interactions energy: -392.682
where: short stacking energy: -157.430
Base-Backbone interact. energy: -0.667
local terms energy: -139.748966
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -28.997
flat angles C4'-P-C4' energy: -27.448
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -38.733
Dist. restrs. and SS energy: 3.361 (S_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: -543.042747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.042747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.528594 (E_RNA)
where:
Base-Base interactions energy: -401.931
where: short stacking energy: -155.256
Base-Backbone interact. energy: 0.194
local terms energy: -141.790933
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -28.194
flat angles C4'-P-C4' energy: -30.517
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -36.224
Dist. restrs. and SS energy: 0.486 (S_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: 19
Temperature: 1.050000
Total energy: -526.594356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.594356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.324503 (E_RNA)
where:
Base-Base interactions energy: -383.561
where: short stacking energy: -137.911
Base-Backbone interact. energy: -0.267
local terms energy: -144.496393
where:
bonds (distance) C4'-P energy: -27.732
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -25.710
flat angles P-C4'-P energy: -25.894
tors. eta vs tors. theta energy: -37.142
Dist. restrs. and SS energy: 1.730 (S_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: 19
Temperature: 1.100000
Total energy: -472.268816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.268816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.903923 (E_RNA)
where:
Base-Base interactions energy: -344.483
where: short stacking energy: -133.014
Base-Backbone interact. energy: -0.126
local terms energy: -130.295404
where:
bonds (distance) C4'-P energy: -27.652
bonds (distance) P-C4' energy: -22.629
flat angles C4'-P-C4' energy: -24.875
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -32.880
Dist. restrs. and SS energy: 2.635 (S_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: 19
Temperature: 1.150000
Total energy: -470.020794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.020794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.365354 (E_RNA)
where:
Base-Base interactions energy: -348.981
where: short stacking energy: -120.564
Base-Backbone interact. energy: 0.047
local terms energy: -122.431136
where:
bonds (distance) C4'-P energy: -27.789
bonds (distance) P-C4' energy: -28.055
flat angles C4'-P-C4' energy: -19.375
flat angles P-C4'-P energy: -16.755
tors. eta vs tors. theta energy: -30.458
Dist. restrs. and SS energy: 1.345 (S_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: -455.249684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.249684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.368103 (E_RNA)
where:
Base-Base interactions energy: -331.737
where: short stacking energy: -114.543
Base-Backbone interact. energy: -0.031
local terms energy: -124.600836
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -24.201
flat angles P-C4'-P energy: -16.609
tors. eta vs tors. theta energy: -30.563
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -459.399715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.399715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.402930 (E_RNA)
where:
Base-Base interactions energy: -326.997
where: short stacking energy: -123.666
Base-Backbone interact. energy: -0.821
local terms energy: -135.678382
where:
bonds (distance) C4'-P energy: -32.332
bonds (distance) P-C4' energy: -21.294
flat angles C4'-P-C4' energy: -31.649
flat angles P-C4'-P energy: -14.366
tors. eta vs tors. theta energy: -36.037
Dist. restrs. and SS energy: 4.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -432.467123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.467123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.523818 (E_RNA)
where:
Base-Base interactions energy: -319.753
where: short stacking energy: -123.662
Base-Backbone interact. energy: -0.707
local terms energy: -122.063362
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -26.464
flat angles C4'-P-C4' energy: -24.968
flat angles P-C4'-P energy: -16.599
tors. eta vs tors. theta energy: -28.749
Dist. restrs. and SS energy: 10.057 (S_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: 19
Temperature: 1.350000
Total energy: -406.669912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.669912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.828337 (E_RNA)
where:
Base-Base interactions energy: -298.082
where: short stacking energy: -112.114
Base-Backbone interact. energy: -1.600
local terms energy: -118.146767
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -21.559
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -29.929
Dist. restrs. and SS energy: 11.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -593.212228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.212228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.331657 (E_RNA)
where:
Base-Base interactions energy: -425.742
where: short stacking energy: -174.423
Base-Backbone interact. energy: -0.001
local terms energy: -167.589137
where:
bonds (distance) C4'-P energy: -27.280
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -33.580
flat angles P-C4'-P energy: -27.186
tors. eta vs tors. theta energy: -49.750
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -534.882059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.882059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.443238 (E_RNA)
where:
Base-Base interactions energy: -392.793
where: short stacking energy: -146.700
Base-Backbone interact. energy: -0.488
local terms energy: -145.161404
where:
bonds (distance) C4'-P energy: -29.633
bonds (distance) P-C4' energy: -23.497
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -17.492
tors. eta vs tors. theta energy: -41.508
Dist. restrs. and SS energy: 3.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -543.224842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.224842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.302771 (E_RNA)
where:
Base-Base interactions energy: -395.379
where: short stacking energy: -150.184
Base-Backbone interact. energy: 0.648
local terms energy: -148.571596
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -22.880
tors. eta vs tors. theta energy: -37.707
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -524.598723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.598723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.808531 (E_RNA)
where:
Base-Base interactions energy: -392.477
where: short stacking energy: -141.179
Base-Backbone interact. energy: 2.432
local terms energy: -135.764067
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -22.121
flat angles C4'-P-C4' energy: -30.797
flat angles P-C4'-P energy: -25.214
tors. eta vs tors. theta energy: -35.208
Dist. restrs. and SS energy: 1.210 (S_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: 20
Temperature: 1.100000
Total energy: -491.974630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.974630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.172840 (E_RNA)
where:
Base-Base interactions energy: -351.982
where: short stacking energy: -137.055
Base-Backbone interact. energy: 0.732
local terms energy: -141.922748
where:
bonds (distance) C4'-P energy: -29.928
bonds (distance) P-C4' energy: -23.902
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -34.586
Dist. restrs. and SS energy: 1.198 (S_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: 20
Temperature: 1.150000
Total energy: -481.615537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.580037 (E_RNA)
where:
Base-Base interactions energy: -356.631
where: short stacking energy: -138.540
Base-Backbone interact. energy: -0.245
local terms energy: -130.118476
where:
bonds (distance) C4'-P energy: -29.538
bonds (distance) P-C4' energy: -18.996
flat angles C4'-P-C4' energy: -25.971
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -36.772
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.414 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -459.469126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.469126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.504016 (E_RNA)
where:
Base-Base interactions energy: -329.613
where: short stacking energy: -125.120
Base-Backbone interact. energy: -0.102
local terms energy: -131.788595
where:
bonds (distance) C4'-P energy: -28.053
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -19.812
flat angles P-C4'-P energy: -26.018
tors. eta vs tors. theta energy: -29.304
Dist. restrs. and SS energy: 2.035 (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: 9
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -448.397115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.397115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.025648 (E_RNA)
where:
Base-Base interactions energy: -319.145
where: short stacking energy: -120.755
Base-Backbone interact. energy: -0.096
local terms energy: -132.784698
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -28.564
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -31.746
Dist. restrs. and SS energy: 3.629 (S_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: 20
Temperature: 1.300000
Total energy: -456.719413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.719413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.873654 (E_RNA)
where:
Base-Base interactions energy: -337.425
where: short stacking energy: -124.962
Base-Backbone interact. energy: -0.077
local terms energy: -121.371552
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -24.172
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -15.802
tors. eta vs tors. theta energy: -31.034
Dist. restrs. and SS energy: 2.154 (S_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: 20
Temperature: 1.350000
Total energy: -435.704604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.704604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.889154 (E_RNA)
where:
Base-Base interactions energy: -324.808
where: short stacking energy: -118.811
Base-Backbone interact. energy: -0.441
local terms energy: -116.640825
where:
bonds (distance) C4'-P energy: -19.475
bonds (distance) P-C4' energy: -18.173
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -32.260
Dist. restrs. and SS energy: 6.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -587.641947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.641947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.927223 (E_RNA)
where:
Base-Base interactions energy: -424.932
where: short stacking energy: -171.094
Base-Backbone interact. energy: -0.002
local terms energy: -162.993571
where:
bonds (distance) C4'-P energy: -24.082
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -48.901
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -540.845604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.845604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.223996 (E_RNA)
where:
Base-Base interactions energy: -409.570
where: short stacking energy: -157.615
Base-Backbone interact. energy: -0.269
local terms energy: -131.384773
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -22.530
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -35.977
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -533.050985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.050985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.618895 (E_RNA)
where:
Base-Base interactions energy: -388.826
where: short stacking energy: -145.889
Base-Backbone interact. energy: -0.573
local terms energy: -147.219463
where:
bonds (distance) C4'-P energy: -25.429
bonds (distance) P-C4' energy: -27.577
flat angles C4'-P-C4' energy: -34.496
flat angles P-C4'-P energy: -20.743
tors. eta vs tors. theta energy: -38.976
Dist. restrs. and SS energy: 3.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -520.079049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.079049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.769347 (E_RNA)
where:
Base-Base interactions energy: -383.100
where: short stacking energy: -142.859
Base-Backbone interact. energy: -0.452
local terms energy: -138.217625
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -37.780
Dist. restrs. and SS energy: 1.690 (S_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: 21
Temperature: 1.100000
Total energy: -487.750627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.750627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.809693 (E_RNA)
where:
Base-Base interactions energy: -357.636
where: short stacking energy: -140.622
Base-Backbone interact. energy: -0.032
local terms energy: -132.142084
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -28.797
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -15.183
tors. eta vs tors. theta energy: -34.157
Dist. restrs. and SS energy: 2.059 (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: 8
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -463.992929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.992929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.783312 (E_RNA)
where:
Base-Base interactions energy: -330.340
where: short stacking energy: -124.707
Base-Backbone interact. energy: -0.079
local terms energy: -135.364277
where:
bonds (distance) C4'-P energy: -28.680
bonds (distance) P-C4' energy: -22.200
flat angles C4'-P-C4' energy: -29.991
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -35.008
Dist. restrs. and SS energy: 1.790 (S_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: 21
Temperature: 1.200000
Total energy: -490.262539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.262539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.926263 (E_RNA)
where:
Base-Base interactions energy: -366.090
where: short stacking energy: -137.246
Base-Backbone interact. energy: -0.632
local terms energy: -125.246063
where:
bonds (distance) C4'-P energy: -20.240
bonds (distance) P-C4' energy: -26.362
flat angles C4'-P-C4' energy: -23.372
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: -37.080
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -537.951531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.951531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.319188 (E_RNA)
where:
Base-Base interactions energy: -396.090
where: short stacking energy: -149.229
Base-Backbone interact. energy: -0.002
local terms energy: -142.227812
where:
bonds (distance) C4'-P energy: -20.414
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -26.738
flat angles P-C4'-P energy: -22.448
tors. eta vs tors. theta energy: -43.834
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -450.555873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.555873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.918895 (E_RNA)
where:
Base-Base interactions energy: -325.098
where: short stacking energy: -123.175
Base-Backbone interact. energy: 2.175
local terms energy: -129.995514
where:
bonds (distance) C4'-P energy: -27.334
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -15.574
flat angles P-C4'-P energy: -24.758
tors. eta vs tors. theta energy: -31.279
Dist. restrs. and SS energy: 2.363 (S_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: 21
Temperature: 1.350000
Total energy: -458.839649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.839649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.671427 (E_RNA)
where:
Base-Base interactions energy: -342.549
where: short stacking energy: -136.463
Base-Backbone interact. energy: -2.410
local terms energy: -118.850136
where:
bonds (distance) C4'-P energy: -19.743
bonds (distance) P-C4' energy: -22.867
flat angles C4'-P-C4' energy: -19.957
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -39.801
Dist. restrs. and SS energy: 4.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -584.342981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.342981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.597592 (E_RNA)
where:
Base-Base interactions energy: -424.270
where: short stacking energy: -170.100
Base-Backbone interact. energy: -0.001
local terms energy: -160.327332
where:
bonds (distance) C4'-P energy: -29.382
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -50.773
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -549.362301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.362301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.482507 (E_RNA)
where:
Base-Base interactions energy: -397.818
where: short stacking energy: -153.526
Base-Backbone interact. energy: 0.459
local terms energy: -152.123811
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -32.421
flat angles C4'-P-C4' energy: -34.551
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -36.457
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -539.311476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.311476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.788920 (E_RNA)
where:
Base-Base interactions energy: -399.770
where: short stacking energy: -152.947
Base-Backbone interact. energy: -0.008
local terms energy: -140.010778
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -24.917
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -15.728
tors. eta vs tors. theta energy: -41.726
Dist. restrs. and SS energy: 0.477 (S_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: 22
Temperature: 1.050000
Total energy: -518.662795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.662795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.877936 (E_RNA)
where:
Base-Base interactions energy: -378.443
where: short stacking energy: -140.896
Base-Backbone interact. energy: -0.363
local terms energy: -143.071564
where:
bonds (distance) C4'-P energy: -28.357
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -29.092
flat angles P-C4'-P energy: -22.765
tors. eta vs tors. theta energy: -36.764
Dist. restrs. and SS energy: 3.215 (S_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: 22
Temperature: 1.100000
Total energy: -480.577392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.577392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.404990 (E_RNA)
where:
Base-Base interactions energy: -347.310
where: short stacking energy: -125.341
Base-Backbone interact. energy: -0.270
local terms energy: -133.825163
where:
bonds (distance) C4'-P energy: -28.448
bonds (distance) P-C4' energy: -22.869
flat angles C4'-P-C4' energy: -31.185
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -31.928
Dist. restrs. and SS energy: 0.828 (S_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: 22
Temperature: 1.150000
Total energy: -467.966453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.966453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.014226 (E_RNA)
where:
Base-Base interactions energy: -340.803
where: short stacking energy: -127.049
Base-Backbone interact. energy: 0.039
local terms energy: -129.250777
where:
bonds (distance) C4'-P energy: -24.685
bonds (distance) P-C4' energy: -22.950
flat angles C4'-P-C4' energy: -26.906
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -33.009
Dist. restrs. and SS energy: 2.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -540.883453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.883453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.468179 (E_RNA)
where:
Base-Base interactions energy: -395.725
where: short stacking energy: -158.052
Base-Backbone interact. energy: -0.085
local terms energy: -145.658266
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -25.958
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -46.261
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -518.034015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.034015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.285765 (E_RNA)
where:
Base-Base interactions energy: -386.615
where: short stacking energy: -144.253
Base-Backbone interact. energy: -0.177
local terms energy: -132.325180
where:
bonds (distance) C4'-P energy: -18.951
bonds (distance) P-C4' energy: -27.403
flat angles C4'-P-C4' energy: -22.136
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -41.462
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -443.181309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.181309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.294814 (E_RNA)
where:
Base-Base interactions energy: -329.699
where: short stacking energy: -123.889
Base-Backbone interact. energy: 1.364
local terms energy: -117.960112
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -23.780
flat angles C4'-P-C4' energy: -23.060
flat angles P-C4'-P energy: -16.660
tors. eta vs tors. theta energy: -32.871
Dist. restrs. and SS energy: 3.114 (S_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: 22
Temperature: 1.350000
Total energy: -459.635139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.635139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.988654 (E_RNA)
where:
Base-Base interactions energy: -347.245
where: short stacking energy: -129.913
Base-Backbone interact. energy: 0.662
local terms energy: -114.405809
where:
bonds (distance) C4'-P energy: -16.435
bonds (distance) P-C4' energy: -21.800
flat angles C4'-P-C4' energy: -26.044
flat angles P-C4'-P energy: -14.980
tors. eta vs tors. theta energy: -35.147
Dist. restrs. and SS energy: 1.354 (S_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: 23
Temperature: 0.900000
Total energy: -596.232544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.232544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.419168 (E_RNA)
where:
Base-Base interactions energy: -432.551
where: short stacking energy: -174.811
Base-Backbone interact. energy: -0.041
local terms energy: -163.826981
where:
bonds (distance) C4'-P energy: -21.607
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -36.444
flat angles P-C4'-P energy: -27.608
tors. eta vs tors. theta energy: -51.150
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -549.269097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.269097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.565233 (E_RNA)
where:
Base-Base interactions energy: -401.803
where: short stacking energy: -149.984
Base-Backbone interact. energy: -0.352
local terms energy: -147.410439
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -19.412
tors. eta vs tors. theta energy: -42.545
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -539.759430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.759430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.143178 (E_RNA)
where:
Base-Base interactions energy: -401.577
where: short stacking energy: -151.541
Base-Backbone interact. energy: 2.836
local terms energy: -141.402202
where:
bonds (distance) C4'-P energy: -30.143
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -33.302
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -36.468
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -516.435874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.435874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.485920 (E_RNA)
where:
Base-Base interactions energy: -371.334
where: short stacking energy: -138.766
Base-Backbone interact. energy: -0.418
local terms energy: -146.734657
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -30.684
flat angles P-C4'-P energy: -22.509
tors. eta vs tors. theta energy: -36.306
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -481.105198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.315456 (E_RNA)
where:
Base-Base interactions energy: -362.311
where: short stacking energy: -136.811
Base-Backbone interact. energy: 0.177
local terms energy: -120.181083
where:
bonds (distance) C4'-P energy: -22.983
bonds (distance) P-C4' energy: -18.223
flat angles C4'-P-C4' energy: -24.799
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -34.356
Dist. restrs. and SS energy: 1.210 (S_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: 23
Temperature: 1.150000
Total energy: -550.559613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.559613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.872758 (E_RNA)
where:
Base-Base interactions energy: -406.140
where: short stacking energy: -157.442
Base-Backbone interact. energy: 1.265
local terms energy: -145.997417
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -19.624
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -48.769
Dist. restrs. and SS energy: 0.313 (S_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: 23
Temperature: 1.200000
Total energy: -477.284095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.284095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.670380 (E_RNA)
where:
Base-Base interactions energy: -341.337
where: short stacking energy: -125.485
Base-Backbone interact. energy: 0.025
local terms energy: -139.357589
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -26.320
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -36.806
Dist. restrs. and SS energy: 3.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -514.913231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.913231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.203889 (E_RNA)
where:
Base-Base interactions energy: -379.487
where: short stacking energy: -148.260
Base-Backbone interact. energy: -0.649
local terms energy: -136.068014
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -23.228
flat angles C4'-P-C4' energy: -26.508
flat angles P-C4'-P energy: -19.945
tors. eta vs tors. theta energy: -39.300
Dist. restrs. and SS energy: 1.291 (S_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: 23
Temperature: 1.300000
Total energy: -456.010154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.010154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.964381 (E_RNA)
where:
Base-Base interactions energy: -333.652
where: short stacking energy: -129.918
Base-Backbone interact. energy: -1.243
local terms energy: -126.213261
where:
bonds (distance) C4'-P energy: -18.186
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -26.913
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -33.941
Dist. restrs. and SS energy: 4.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -432.372825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.372825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.428394 (E_RNA)
where:
Base-Base interactions energy: -324.278
where: short stacking energy: -126.496
Base-Backbone interact. energy: -0.138
local terms energy: -111.011874
where:
bonds (distance) C4'-P energy: -13.424
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -25.111
flat angles P-C4'-P energy: -11.017
tors. eta vs tors. theta energy: -36.101
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -591.014842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.014842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.106956 (E_RNA)
where:
Base-Base interactions energy: -426.301
where: short stacking energy: -168.067
Base-Backbone interact. energy: -0.001
local terms energy: -164.804770
where:
bonds (distance) C4'-P energy: -31.715
bonds (distance) P-C4' energy: -26.452
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -26.117
tors. eta vs tors. theta energy: -47.505
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -549.293773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.293773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.743495 (E_RNA)
where:
Base-Base interactions energy: -404.012
where: short stacking energy: -151.920
Base-Backbone interact. energy: 0.058
local terms energy: -145.790072
where:
bonds (distance) C4'-P energy: -22.528
bonds (distance) P-C4' energy: -33.555
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -37.909
Dist. restrs. and SS energy: 0.450 (S_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: 24
Temperature: 1.000000
Total energy: -526.355484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.355484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.339096 (E_RNA)
where:
Base-Base interactions energy: -387.684
where: short stacking energy: -143.588
Base-Backbone interact. energy: -0.781
local terms energy: -138.873768
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -29.672
flat angles C4'-P-C4' energy: -25.637
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -36.843
Dist. restrs. and SS energy: 0.984 (S_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: -532.905397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.905397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.078702 (E_RNA)
where:
Base-Base interactions energy: -397.188
where: short stacking energy: -150.164
Base-Backbone interact. energy: -0.252
local terms energy: -135.639549
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -37.852
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: 5, replica: 6
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -563.390053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.390053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.590485 (E_RNA)
where:
Base-Base interactions energy: -407.850
where: short stacking energy: -161.880
Base-Backbone interact. energy: -0.328
local terms energy: -155.412488
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -24.839
flat angles C4'-P-C4' energy: -34.940
flat angles P-C4'-P energy: -24.391
tors. eta vs tors. theta energy: -44.126
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: 6, replica: 10
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -478.384147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.384147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.795860 (E_RNA)
where:
Base-Base interactions energy: -352.481
where: short stacking energy: -127.607
Base-Backbone interact. energy: 0.352
local terms energy: -127.667325
where:
bonds (distance) C4'-P energy: -24.553
bonds (distance) P-C4' energy: -26.771
flat angles C4'-P-C4' energy: -24.391
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -31.992
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -502.695828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.695828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.725859 (E_RNA)
where:
Base-Base interactions energy: -366.138
where: short stacking energy: -139.963
Base-Backbone interact. energy: -0.002
local terms energy: -139.349644
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -24.345
flat angles C4'-P-C4' energy: -29.929
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -36.463
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -450.065364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.065364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.131510 (E_RNA)
where:
Base-Base interactions energy: -328.029
where: short stacking energy: -123.946
Base-Backbone interact. energy: -1.546
local terms energy: -122.555619
where:
bonds (distance) C4'-P energy: -21.910
bonds (distance) P-C4' energy: -23.195
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -19.615
tors. eta vs tors. theta energy: -32.382
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -454.813413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.813413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.343781 (E_RNA)
where:
Base-Base interactions energy: -328.821
where: short stacking energy: -128.372
Base-Backbone interact. energy: 0.316
local terms energy: -127.838808
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -23.110
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -31.134
Dist. restrs. and SS energy: 1.530 (S_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: -438.804957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.804957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.260140 (E_RNA)
where:
Base-Base interactions energy: -324.711
where: short stacking energy: -122.292
Base-Backbone interact. energy: -0.905
local terms energy: -117.862589
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -23.360
flat angles C4'-P-C4' energy: -16.978
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -30.128
Dist. restrs. and SS energy: 4.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -588.555500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.555500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.588605 (E_RNA)
where:
Base-Base interactions energy: -429.062
where: short stacking energy: -170.418
Base-Backbone interact. energy: -0.002
local terms energy: -159.524875
where:
bonds (distance) C4'-P energy: -28.991
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -47.533
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: 5
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -574.046130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.046130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.341477 (E_RNA)
where:
Base-Base interactions energy: -418.444
where: short stacking energy: -163.813
Base-Backbone interact. energy: -0.036
local terms energy: -155.861233
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -25.206
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -23.433
tors. eta vs tors. theta energy: -46.414
Dist. restrs. and SS energy: 0.295 (S_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: 25
Temperature: 1.000000
Total energy: -538.572700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.572700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.597521 (E_RNA)
where:
Base-Base interactions energy: -387.310
where: short stacking energy: -144.167
Base-Backbone interact. energy: 0.270
local terms energy: -152.556580
where:
bonds (distance) C4'-P energy: -27.433
bonds (distance) P-C4' energy: -30.364
flat angles C4'-P-C4' energy: -33.846
flat angles P-C4'-P energy: -24.958
tors. eta vs tors. theta energy: -35.956
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -555.407183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.407183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.733234 (E_RNA)
where:
Base-Base interactions energy: -401.524
where: short stacking energy: -165.091
Base-Backbone interact. energy: -0.005
local terms energy: -154.204452
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -28.677
flat angles C4'-P-C4' energy: -31.217
flat angles P-C4'-P energy: -24.712
tors. eta vs tors. theta energy: -45.806
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -525.043836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.043836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.318925 (E_RNA)
where:
Base-Base interactions energy: -380.572
where: short stacking energy: -145.261
Base-Backbone interact. energy: 0.974
local terms energy: -145.720633
where:
bonds (distance) C4'-P energy: -29.298
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -31.383
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -36.824
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: 6, replica: 3
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -524.491989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.491989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.737808 (E_RNA)
where:
Base-Base interactions energy: -388.773
where: short stacking energy: -152.621
Base-Backbone interact. energy: -0.115
local terms energy: -137.334980
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -24.554
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -16.789
tors. eta vs tors. theta energy: -40.656
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -475.180931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.180931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.128940 (E_RNA)
where:
Base-Base interactions energy: -348.445
where: short stacking energy: -135.914
Base-Backbone interact. energy: -1.231
local terms energy: -127.453646
where:
bonds (distance) C4'-P energy: -18.361
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -15.672
tors. eta vs tors. theta energy: -35.936
Dist. restrs. and SS energy: 1.948 (S_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: 25
Temperature: 1.250000
Total energy: -478.732821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.732821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.998014 (E_RNA)
where:
Base-Base interactions energy: -362.935
where: short stacking energy: -141.796
Base-Backbone interact. energy: 2.496
local terms energy: -119.559424
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -19.237
flat angles C4'-P-C4' energy: -26.641
flat angles P-C4'-P energy: -20.774
tors. eta vs tors. theta energy: -31.430
Dist. restrs. and SS energy: 1.265 (S_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: 25
Temperature: 1.300000
Total energy: -433.887357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.887357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.622088 (E_RNA)
where:
Base-Base interactions energy: -312.350
where: short stacking energy: -104.135
Base-Backbone interact. energy: 2.458
local terms energy: -125.730225
where:
bonds (distance) C4'-P energy: -27.756
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -25.586
flat angles P-C4'-P energy: -12.536
tors. eta vs tors. theta energy: -28.550
Dist. restrs. and SS energy: 1.735 (S_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: -455.498069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.498069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.615428 (E_RNA)
where:
Base-Base interactions energy: -345.290
where: short stacking energy: -129.425
Base-Backbone interact. energy: -1.342
local terms energy: -110.982529
where:
bonds (distance) C4'-P energy: -17.173
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -20.957
flat angles P-C4'-P energy: -17.407
tors. eta vs tors. theta energy: -34.956
Dist. restrs. and SS energy: 2.117 (S_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: 26
Temperature: 0.900000
Total energy: -591.255918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.255918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.423887 (E_RNA)
where:
Base-Base interactions energy: -426.196
where: short stacking energy: -167.489
Base-Backbone interact. energy: -0.042
local terms energy: -165.186587
where:
bonds (distance) C4'-P energy: -30.957
bonds (distance) P-C4' energy: -32.748
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -46.461
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -574.649993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.649993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.771174 (E_RNA)
where:
Base-Base interactions energy: -418.961
where: short stacking energy: -161.286
Base-Backbone interact. energy: -0.009
local terms energy: -156.435376
where:
bonds (distance) C4'-P energy: -29.245
bonds (distance) P-C4' energy: -31.079
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -43.971
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -573.955831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.955831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.155497 (E_RNA)
where:
Base-Base interactions energy: -416.900
where: short stacking energy: -163.420
Base-Backbone interact. energy: -0.001
local terms energy: -157.254475
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -31.494
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -45.787
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: 4, replica: 1
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -528.355436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.355436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.525514 (E_RNA)
where:
Base-Base interactions energy: -395.557
where: short stacking energy: -150.984
Base-Backbone interact. energy: 2.023
local terms energy: -134.991986
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -23.459
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -35.349
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: 5, replica: 3
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -526.960988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.960988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.103786 (E_RNA)
where:
Base-Base interactions energy: -394.673
where: short stacking energy: -154.141
Base-Backbone interact. energy: -0.050
local terms energy: -132.380268
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -25.114
flat angles C4'-P-C4' energy: -21.145
flat angles P-C4'-P energy: -22.002
tors. eta vs tors. theta energy: -42.439
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: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -515.199976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.199976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.728883 (E_RNA)
where:
Base-Base interactions energy: -379.305
where: short stacking energy: -147.636
Base-Backbone interact. energy: -0.483
local terms energy: -135.940086
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -21.445
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -18.186
tors. eta vs tors. theta energy: -39.051
Dist. restrs. and SS energy: 0.529 (S_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: 26
Temperature: 1.200000
Total energy: -481.089608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.089608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.932999 (E_RNA)
where:
Base-Base interactions energy: -347.968
where: short stacking energy: -135.955
Base-Backbone interact. energy: -0.327
local terms energy: -133.637696
where:
bonds (distance) C4'-P energy: -18.736
bonds (distance) P-C4' energy: -31.127
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -33.305
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -466.985013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.985013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.813656 (E_RNA)
where:
Base-Base interactions energy: -346.743
where: short stacking energy: -137.364
Base-Backbone interact. energy: 2.204
local terms energy: -123.274092
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -21.606
flat angles C4'-P-C4' energy: -27.485
flat angles P-C4'-P energy: -19.043
tors. eta vs tors. theta energy: -33.550
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -425.692127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.692127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.934449 (E_RNA)
where:
Base-Base interactions energy: -316.474
where: short stacking energy: -123.134
Base-Backbone interact. energy: 1.695
local terms energy: -114.155075
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -21.033
flat angles P-C4'-P energy: -17.201
tors. eta vs tors. theta energy: -30.064
Dist. restrs. and SS energy: 3.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -423.756545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.756545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.399905 (E_RNA)
where:
Base-Base interactions energy: -315.157
where: short stacking energy: -120.710
Base-Backbone interact. energy: -0.221
local terms energy: -115.205557
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -18.281
flat angles C4'-P-C4' energy: -25.873
flat angles P-C4'-P energy: -14.754
tors. eta vs tors. theta energy: -33.181
Dist. restrs. and SS energy: 5.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -591.400311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.400311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.750912 (E_RNA)
where:
Base-Base interactions energy: -425.148
where: short stacking energy: -169.635
Base-Backbone interact. energy: -0.158
local terms energy: -166.445268
where:
bonds (distance) C4'-P energy: -31.476
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -48.205
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: 2, replica: 6
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -566.566567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.566567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.768432 (E_RNA)
where:
Base-Base interactions energy: -412.048
where: short stacking energy: -157.053
Base-Backbone interact. energy: 0.051
local terms energy: -154.771760
where:
bonds (distance) C4'-P energy: -21.193
bonds (distance) P-C4' energy: -29.421
flat angles C4'-P-C4' energy: -35.021
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -43.205
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -573.428011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.428011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.644677 (E_RNA)
where:
Base-Base interactions energy: -410.278
where: short stacking energy: -165.868
Base-Backbone interact. energy: -1.488
local terms energy: -161.879155
where:
bonds (distance) C4'-P energy: -29.448
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -25.786
tors. eta vs tors. theta energy: -48.290
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: 4, replica: 1
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -523.958225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.958225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.434484 (E_RNA)
where:
Base-Base interactions energy: -388.102
where: short stacking energy: -146.752
Base-Backbone interact. energy: -0.150
local terms energy: -136.182734
where:
bonds (distance) C4'-P energy: -21.276
bonds (distance) P-C4' energy: -34.417
flat angles C4'-P-C4' energy: -28.858
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -36.425
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -522.571660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.571660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.030785 (E_RNA)
where:
Base-Base interactions energy: -386.052
where: short stacking energy: -148.873
Base-Backbone interact. energy: -0.010
local terms energy: -136.968737
where:
bonds (distance) C4'-P energy: -22.680
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -38.966
Dist. restrs. and SS energy: 0.459 (S_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: 27
Temperature: 1.150000
Total energy: -519.841480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.841480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.346209 (E_RNA)
where:
Base-Base interactions energy: -376.625
where: short stacking energy: -140.738
Base-Backbone interact. energy: 0.491
local terms energy: -144.212220
where:
bonds (distance) C4'-P energy: -28.703
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -19.068
tors. eta vs tors. theta energy: -38.473
Dist. restrs. and SS energy: 0.505 (S_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: 27
Temperature: 1.200000
Total energy: -484.340899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.340899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.483535 (E_RNA)
where:
Base-Base interactions energy: -353.279
where: short stacking energy: -137.111
Base-Backbone interact. energy: 0.456
local terms energy: -133.661379
where:
bonds (distance) C4'-P energy: -28.094
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -26.129
flat angles P-C4'-P energy: -17.892
tors. eta vs tors. theta energy: -36.001
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -467.984555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.984555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.923827 (E_RNA)
where:
Base-Base interactions energy: -355.236
where: short stacking energy: -135.894
Base-Backbone interact. energy: -0.174
local terms energy: -113.513549
where:
bonds (distance) C4'-P energy: -19.362
bonds (distance) P-C4' energy: -16.641
flat angles C4'-P-C4' energy: -26.743
flat angles P-C4'-P energy: -17.028
tors. eta vs tors. theta energy: -33.740
Dist. restrs. and SS energy: 0.939 (S_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: 27
Temperature: 1.300000
Total energy: -449.830154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.830154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.621986 (E_RNA)
where:
Base-Base interactions energy: -334.380
where: short stacking energy: -128.292
Base-Backbone interact. energy: 6.310
local terms energy: -124.552530
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -21.805
flat angles C4'-P-C4' energy: -22.009
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -32.472
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -415.105742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.105742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.698604 (E_RNA)
where:
Base-Base interactions energy: -301.115
where: short stacking energy: -114.373
Base-Backbone interact. energy: 1.024
local terms energy: -118.607599
where:
bonds (distance) C4'-P energy: -21.337
bonds (distance) P-C4' energy: -26.807
flat angles C4'-P-C4' energy: -26.721
flat angles P-C4'-P energy: -15.328
tors. eta vs tors. theta energy: -28.415
Dist. restrs. and SS energy: 3.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -588.271793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.271793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.602032 (E_RNA)
where:
Base-Base interactions energy: -426.768
where: short stacking energy: -168.668
Base-Backbone interact. energy: -0.296
local terms energy: -161.537879
where:
bonds (distance) C4'-P energy: -31.289
bonds (distance) P-C4' energy: -22.502
flat angles C4'-P-C4' energy: -32.118
flat angles P-C4'-P energy: -26.252
tors. eta vs tors. theta energy: -49.378
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -588.728568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.728568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.781269 (E_RNA)
where:
Base-Base interactions energy: -418.510
where: short stacking energy: -163.347
Base-Backbone interact. energy: -0.786
local terms energy: -169.485204
where:
bonds (distance) C4'-P energy: -29.978
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -35.541
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -50.701
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -569.011006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.011006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.064827 (E_RNA)
where:
Base-Base interactions energy: -414.787
where: short stacking energy: -161.393
Base-Backbone interact. energy: -0.005
local terms energy: -154.272707
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -45.035
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -513.727952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.727952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.786429 (E_RNA)
where:
Base-Base interactions energy: -380.091
where: short stacking energy: -150.317
Base-Backbone interact. energy: -0.142
local terms energy: -134.553760
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -29.731
flat angles C4'-P-C4' energy: -25.906
flat angles P-C4'-P energy: -18.782
tors. eta vs tors. theta energy: -36.186
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -525.840037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.840037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.201101 (E_RNA)
where:
Base-Base interactions energy: -387.287
where: short stacking energy: -144.616
Base-Backbone interact. energy: -0.909
local terms energy: -138.005212
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -28.413
flat angles C4'-P-C4' energy: -26.062
flat angles P-C4'-P energy: -17.988
tors. eta vs tors. theta energy: -39.895
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -511.994292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.994292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.323253 (E_RNA)
where:
Base-Base interactions energy: -374.707
where: short stacking energy: -139.269
Base-Backbone interact. energy: -0.185
local terms energy: -138.345754
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -29.159
flat angles C4'-P-C4' energy: -24.759
flat angles P-C4'-P energy: -15.937
tors. eta vs tors. theta energy: -41.743
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -478.258454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.258454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.429232 (E_RNA)
where:
Base-Base interactions energy: -346.294
where: short stacking energy: -135.466
Base-Backbone interact. energy: 0.097
local terms energy: -134.232674
where:
bonds (distance) C4'-P energy: -24.520
bonds (distance) P-C4' energy: -26.849
flat angles C4'-P-C4' energy: -30.964
flat angles P-C4'-P energy: -14.488
tors. eta vs tors. theta energy: -37.412
Dist. restrs. and SS energy: 2.171 (S_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: 28
Temperature: 1.250000
Total energy: -471.205754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.205754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.067136 (E_RNA)
where:
Base-Base interactions energy: -339.751
where: short stacking energy: -121.877
Base-Backbone interact. energy: 0.049
local terms energy: -132.365113
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -32.969
flat angles C4'-P-C4' energy: -21.362
flat angles P-C4'-P energy: -19.728
tors. eta vs tors. theta energy: -31.297
Dist. restrs. and SS energy: 0.861 (S_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: 28
Temperature: 1.300000
Total energy: -450.916874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.916874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.774922 (E_RNA)
where:
Base-Base interactions energy: -347.304
where: short stacking energy: -124.521
Base-Backbone interact. energy: 0.011
local terms energy: -105.482228
where:
bonds (distance) C4'-P energy: -18.559
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -22.003
flat angles P-C4'-P energy: -13.366
tors. eta vs tors. theta energy: -31.795
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -481.866633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.866633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.351834 (E_RNA)
where:
Base-Base interactions energy: -355.116
where: short stacking energy: -135.403
Base-Backbone interact. energy: 0.966
local terms energy: -128.201728
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -22.648
flat angles C4'-P-C4' energy: -24.361
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -38.045
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -591.729484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.729484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.936468 (E_RNA)
where:
Base-Base interactions energy: -424.513
where: short stacking energy: -171.011
Base-Backbone interact. energy: -0.049
local terms energy: -167.374828
where:
bonds (distance) C4'-P energy: -30.206
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -33.860
flat angles P-C4'-P energy: -27.991
tors. eta vs tors. theta energy: -47.427
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: 2, replica: 5
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -580.701695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.701695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.005390 (E_RNA)
where:
Base-Base interactions energy: -419.029
where: short stacking energy: -166.040
Base-Backbone interact. energy: -0.156
local terms energy: -161.820488
where:
bonds (distance) C4'-P energy: -28.581
bonds (distance) P-C4' energy: -28.698
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -49.176
Dist. restrs. and SS energy: 0.304 (S_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: 29
Temperature: 1.000000
Total energy: -569.501888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.501888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.685466 (E_RNA)
where:
Base-Base interactions energy: -416.704
where: short stacking energy: -161.971
Base-Backbone interact. energy: -0.005
local terms energy: -152.977382
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -25.235
flat angles C4'-P-C4' energy: -30.664
flat angles P-C4'-P energy: -26.555
tors. eta vs tors. theta energy: -44.224
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: 4, replica: 4
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -534.433869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.433869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.964801 (E_RNA)
where:
Base-Base interactions energy: -401.468
where: short stacking energy: -155.597
Base-Backbone interact. energy: -1.012
local terms energy: -132.484968
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -37.676
Dist. restrs. and SS energy: 0.531 (S_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: 29
Temperature: 1.100000
Total energy: -502.838588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.838588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.247545 (E_RNA)
where:
Base-Base interactions energy: -368.212
where: short stacking energy: -133.932
Base-Backbone interact. energy: -0.419
local terms energy: -134.616903
where:
bonds (distance) C4'-P energy: -29.732
bonds (distance) P-C4' energy: -17.793
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -33.682
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -488.576674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.576674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.884802 (E_RNA)
where:
Base-Base interactions energy: -353.384
where: short stacking energy: -135.757
Base-Backbone interact. energy: -0.282
local terms energy: -138.218237
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -27.699
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -35.598
Dist. restrs. and SS energy: 3.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -530.957509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.957509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.999965 (E_RNA)
where:
Base-Base interactions energy: -390.449
where: short stacking energy: -148.857
Base-Backbone interact. energy: -0.669
local terms energy: -139.881053
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -23.058
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -42.944
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -465.615391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.615391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.844339 (E_RNA)
where:
Base-Base interactions energy: -335.382
where: short stacking energy: -132.868
Base-Backbone interact. energy: -0.451
local terms energy: -132.011966
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -27.831
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -21.973
tors. eta vs tors. theta energy: -34.559
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -454.042755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.042755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.440273 (E_RNA)
where:
Base-Base interactions energy: -342.465
where: short stacking energy: -127.468
Base-Backbone interact. energy: -0.127
local terms energy: -113.847979
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -17.931
flat angles C4'-P-C4' energy: -28.192
flat angles P-C4'-P energy: -11.785
tors. eta vs tors. theta energy: -33.059
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -475.257619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.257619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.081249 (E_RNA)
where:
Base-Base interactions energy: -344.912
where: short stacking energy: -132.681
Base-Backbone interact. energy: -0.780
local terms energy: -132.389013
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -22.279
flat angles C4'-P-C4' energy: -22.798
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -41.321
Dist. restrs. and SS energy: 2.824 (S_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: -591.829968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.829968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.983040 (E_RNA)
where:
Base-Base interactions energy: -422.245
where: short stacking energy: -159.331
Base-Backbone interact. energy: -0.239
local terms energy: -169.498806
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -33.872
flat angles C4'-P-C4' energy: -30.463
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -49.907
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: 2, replica: 5
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -582.857753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.857753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.938279 (E_RNA)
where:
Base-Base interactions energy: -419.883
where: short stacking energy: -164.198
Base-Backbone interact. energy: -0.004
local terms energy: -163.051188
where:
bonds (distance) C4'-P energy: -29.139
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -48.238
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: 30
Temperature: 1.000000
Total energy: -576.278641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.278641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.531917 (E_RNA)
where:
Base-Base interactions energy: -419.031
where: short stacking energy: -165.638
Base-Backbone interact. energy: -0.080
local terms energy: -157.421706
where:
bonds (distance) C4'-P energy: -28.366
bonds (distance) P-C4' energy: -25.721
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -24.194
tors. eta vs tors. theta energy: -46.905
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: 4, replica: 4
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -531.665863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.665863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.737719 (E_RNA)
where:
Base-Base interactions energy: -399.591
where: short stacking energy: -151.968
Base-Backbone interact. energy: -0.048
local terms energy: -132.098718
where:
bonds (distance) C4'-P energy: -19.858
bonds (distance) P-C4' energy: -22.822
flat angles C4'-P-C4' energy: -30.596
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -37.851
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: 5, replica: 1
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -494.368564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.368564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.141379 (E_RNA)
where:
Base-Base interactions energy: -363.456
where: short stacking energy: -137.251
Base-Backbone interact. energy: 0.590
local terms energy: -132.274899
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -28.242
flat angles P-C4'-P energy: -20.216
tors. eta vs tors. theta energy: -33.166
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -480.533215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.533215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.440827 (E_RNA)
where:
Base-Base interactions energy: -358.347
where: short stacking energy: -141.827
Base-Backbone interact. energy: 1.266
local terms energy: -125.360261
where:
bonds (distance) C4'-P energy: -19.424
bonds (distance) P-C4' energy: -22.250
flat angles C4'-P-C4' energy: -25.515
flat angles P-C4'-P energy: -22.472
tors. eta vs tors. theta energy: -35.699
Dist. restrs. and SS energy: 1.908 (S_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: 30
Temperature: 1.200000
Total energy: -540.154318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.154318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.638995 (E_RNA)
where:
Base-Base interactions energy: -399.139
where: short stacking energy: -160.417
Base-Backbone interact. energy: -0.081
local terms energy: -141.418712
where:
bonds (distance) C4'-P energy: -18.327
bonds (distance) P-C4' energy: -29.271
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -13.760
tors. eta vs tors. theta energy: -46.541
Dist. restrs. and SS energy: 0.485 (S_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: 30
Temperature: 1.250000
Total energy: -460.109652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.109652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.014225 (E_RNA)
where:
Base-Base interactions energy: -341.326
where: short stacking energy: -135.952
Base-Backbone interact. energy: 4.074
local terms energy: -126.762294
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -29.255
flat angles C4'-P-C4' energy: -29.470
flat angles P-C4'-P energy: -15.915
tors. eta vs tors. theta energy: -34.471
Dist. restrs. and SS energy: 3.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -467.265631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.265631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.732835 (E_RNA)
where:
Base-Base interactions energy: -342.238
where: short stacking energy: -131.042
Base-Backbone interact. energy: -0.173
local terms energy: -126.320967
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -21.914
flat angles C4'-P-C4' energy: -26.610
flat angles P-C4'-P energy: -14.566
tors. eta vs tors. theta energy: -38.527
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -445.623227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.623227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.630306 (E_RNA)
where:
Base-Base interactions energy: -325.873
where: short stacking energy: -126.301
Base-Backbone interact. energy: 3.563
local terms energy: -125.320793
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -23.197
flat angles C4'-P-C4' energy: -27.198
flat angles P-C4'-P energy: -17.258
tors. eta vs tors. theta energy: -34.035
Dist. restrs. and SS energy: 2.007 (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: 6
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -596.934641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.934641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.146985 (E_RNA)
where:
Base-Base interactions energy: -427.367
where: short stacking energy: -172.859
Base-Backbone interact. energy: -0.002
local terms energy: -169.777778
where:
bonds (distance) C4'-P energy: -30.001
bonds (distance) P-C4' energy: -34.107
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -25.195
tors. eta vs tors. theta energy: -48.715
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -581.902151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.902151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.032687 (E_RNA)
where:
Base-Base interactions energy: -426.837
where: short stacking energy: -160.771
Base-Backbone interact. energy: -0.001
local terms energy: -155.194623
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -26.974
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -25.460
tors. eta vs tors. theta energy: -44.178
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -579.703951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.703951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.766361 (E_RNA)
where:
Base-Base interactions energy: -418.201
where: short stacking energy: -159.182
Base-Backbone interact. energy: -0.002
local terms energy: -161.563964
where:
bonds (distance) C4'-P energy: -22.921
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -35.301
flat angles P-C4'-P energy: -27.122
tors. eta vs tors. theta energy: -50.960
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: 1
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -522.332375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.332375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.681918 (E_RNA)
where:
Base-Base interactions energy: -388.916
where: short stacking energy: -151.588
Base-Backbone interact. energy: -0.073
local terms energy: -133.693196
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -21.732
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -16.997
tors. eta vs tors. theta energy: -39.083
Dist. restrs. and SS energy: 0.350 (S_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: 31
Temperature: 1.100000
Total energy: -534.237307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.237307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.392454 (E_RNA)
where:
Base-Base interactions energy: -386.328
where: short stacking energy: -145.599
Base-Backbone interact. energy: -0.976
local terms energy: -147.088447
where:
bonds (distance) C4'-P energy: -29.735
bonds (distance) P-C4' energy: -28.467
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -40.649
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: 6, replica: 3
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -565.570316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.570316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.070586 (E_RNA)
where:
Base-Base interactions energy: -403.686
where: short stacking energy: -158.207
Base-Backbone interact. energy: -0.280
local terms energy: -162.105412
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -25.953
tors. eta vs tors. theta energy: -46.797
Dist. restrs. and SS energy: 0.500 (S_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: 31
Temperature: 1.200000
Total energy: -476.215838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.215838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.846138 (E_RNA)
where:
Base-Base interactions energy: -354.667
where: short stacking energy: -128.523
Base-Backbone interact. energy: 0.988
local terms energy: -123.166884
where:
bonds (distance) C4'-P energy: -22.567
bonds (distance) P-C4' energy: -25.583
flat angles C4'-P-C4' energy: -27.127
flat angles P-C4'-P energy: -17.216
tors. eta vs tors. theta energy: -30.673
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -496.492631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.492631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.041272 (E_RNA)
where:
Base-Base interactions energy: -359.698
where: short stacking energy: -135.125
Base-Backbone interact. energy: -0.257
local terms energy: -137.085990
where:
bonds (distance) C4'-P energy: -26.154
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -27.482
flat angles P-C4'-P energy: -17.614
tors. eta vs tors. theta energy: -37.960
Dist. restrs. and SS energy: 0.549 (S_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: 31
Temperature: 1.300000
Total energy: -456.257666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.257666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.562456 (E_RNA)
where:
Base-Base interactions energy: -331.745
where: short stacking energy: -129.031
Base-Backbone interact. energy: 0.351
local terms energy: -128.168459
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -23.000
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -32.512
Dist. restrs. and SS energy: 3.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -444.234511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.234511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.483505 (E_RNA)
where:
Base-Base interactions energy: -341.540
where: short stacking energy: -130.511
Base-Backbone interact. energy: 2.433
local terms energy: -107.376030
where:
bonds (distance) C4'-P energy: -20.761
bonds (distance) P-C4' energy: -14.177
flat angles C4'-P-C4' energy: -24.587
flat angles P-C4'-P energy: -15.027
tors. eta vs tors. theta energy: -32.824
Dist. restrs. and SS energy: 2.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -588.377932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.377932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.521123 (E_RNA)
where:
Base-Base interactions energy: -417.402
where: short stacking energy: -162.014
Base-Backbone interact. energy: -0.042
local terms energy: -171.081260
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -33.290
flat angles C4'-P-C4' energy: -33.926
flat angles P-C4'-P energy: -26.408
tors. eta vs tors. theta energy: -48.672
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -605.068024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.068024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.264982 (E_RNA)
where:
Base-Base interactions energy: -431.146
where: short stacking energy: -171.623
Base-Backbone interact. energy: -0.005
local terms energy: -174.114885
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -33.257
flat angles C4'-P-C4' energy: -34.136
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -51.978
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -574.124857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.124857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.229012 (E_RNA)
where:
Base-Base interactions energy: -416.417
where: short stacking energy: -165.331
Base-Backbone interact. energy: -0.098
local terms energy: -157.713387
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -33.171
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -23.358
tors. eta vs tors. theta energy: -50.494
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -531.555389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.555389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.781656 (E_RNA)
where:
Base-Base interactions energy: -397.347
where: short stacking energy: -156.298
Base-Backbone interact. energy: 0.466
local terms energy: -134.900372
where:
bonds (distance) C4'-P energy: -20.082
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -26.490
flat angles P-C4'-P energy: -20.246
tors. eta vs tors. theta energy: -39.570
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: 5, replica: 3
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -561.273629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.273629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.350831 (E_RNA)
where:
Base-Base interactions energy: -404.871
where: short stacking energy: -157.547
Base-Backbone interact. energy: -0.671
local terms energy: -155.808851
where:
bonds (distance) C4'-P energy: -23.281
bonds (distance) P-C4' energy: -31.869
flat angles C4'-P-C4' energy: -34.612
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -46.774
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -522.177713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.177713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.957172 (E_RNA)
where:
Base-Base interactions energy: -383.069
where: short stacking energy: -145.877
Base-Backbone interact. energy: -0.486
local terms energy: -139.402028
where:
bonds (distance) C4'-P energy: -17.163
bonds (distance) P-C4' energy: -31.660
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -36.125
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -519.633105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.633105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.428616 (E_RNA)
where:
Base-Base interactions energy: -375.314
where: short stacking energy: -138.772
Base-Backbone interact. energy: -0.184
local terms energy: -144.930447
where:
bonds (distance) C4'-P energy: -31.293
bonds (distance) P-C4' energy: -29.870
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -13.155
tors. eta vs tors. theta energy: -39.176
Dist. restrs. and SS energy: 0.796 (S_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: 32
Temperature: 1.250000
Total energy: -455.883647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.883647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.340687 (E_RNA)
where:
Base-Base interactions energy: -327.679
where: short stacking energy: -121.417
Base-Backbone interact. energy: -0.365
local terms energy: -133.297160
where:
bonds (distance) C4'-P energy: -21.651
bonds (distance) P-C4' energy: -29.722
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -18.480
tors. eta vs tors. theta energy: -31.142
Dist. restrs. and SS energy: 5.457 (S_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: 32
Temperature: 1.300000
Total energy: -467.490847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.490847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.044890 (E_RNA)
where:
Base-Base interactions energy: -349.062
where: short stacking energy: -138.476
Base-Backbone interact. energy: 0.405
local terms energy: -120.388134
where:
bonds (distance) C4'-P energy: -22.746
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -21.296
flat angles P-C4'-P energy: -13.923
tors. eta vs tors. theta energy: -35.660
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -457.210917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.210917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.118756 (E_RNA)
where:
Base-Base interactions energy: -326.463
where: short stacking energy: -119.867
Base-Backbone interact. energy: 1.075
local terms energy: -133.730661
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -28.117
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -32.052
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -587.321206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.321206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.662398 (E_RNA)
where:
Base-Base interactions energy: -418.217
where: short stacking energy: -161.923
Base-Backbone interact. energy: -0.383
local terms energy: -169.063174
where:
bonds (distance) C4'-P energy: -28.989
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -26.801
tors. eta vs tors. theta energy: -50.480
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: 2, replica: 5
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -584.298780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.298780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.469474 (E_RNA)
where:
Base-Base interactions energy: -425.105
where: short stacking energy: -167.954
Base-Backbone interact. energy: -0.247
local terms energy: -159.738863
where:
bonds (distance) C4'-P energy: -31.676
bonds (distance) P-C4' energy: -29.464
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -47.585
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -575.852366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.852366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.133038 (E_RNA)
where:
Base-Base interactions energy: -422.068
where: short stacking energy: -164.938
Base-Backbone interact. energy: -0.001
local terms energy: -154.063806
where:
bonds (distance) C4'-P energy: -23.209
bonds (distance) P-C4' energy: -30.849
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -48.462
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: 4, replica: 1
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -532.660410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.660410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.410806 (E_RNA)
where:
Base-Base interactions energy: -392.262
where: short stacking energy: -149.106
Base-Backbone interact. energy: 1.048
local terms energy: -142.196544
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -27.152
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -41.077
Dist. restrs. and SS energy: 0.750 (S_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: 33
Temperature: 1.100000
Total energy: -555.560133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.560133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.910980 (E_RNA)
where:
Base-Base interactions energy: -411.620
where: short stacking energy: -163.708
Base-Backbone interact. energy: -0.335
local terms energy: -143.955763
where:
bonds (distance) C4'-P energy: -20.416
bonds (distance) P-C4' energy: -24.680
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -19.055
tors. eta vs tors. theta energy: -47.533
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: 6, replica: 2
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -533.953435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.953435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.086131 (E_RNA)
where:
Base-Base interactions energy: -399.439
where: short stacking energy: -155.611
Base-Backbone interact. energy: -1.245
local terms energy: -133.401877
where:
bonds (distance) C4'-P energy: -19.955
bonds (distance) P-C4' energy: -18.751
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -42.332
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: 7, replica: 4
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -511.613744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.613744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.756608 (E_RNA)
where:
Base-Base interactions energy: -384.757
where: short stacking energy: -153.370
Base-Backbone interact. energy: -0.345
local terms energy: -127.654629
where:
bonds (distance) C4'-P energy: -14.499
bonds (distance) P-C4' energy: -23.139
flat angles C4'-P-C4' energy: -30.632
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -38.237
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -468.502938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.502938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.524788 (E_RNA)
where:
Base-Base interactions energy: -344.970
where: short stacking energy: -129.051
Base-Backbone interact. energy: -0.155
local terms energy: -124.399341
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -22.922
flat angles C4'-P-C4' energy: -28.679
flat angles P-C4'-P energy: -10.271
tors. eta vs tors. theta energy: -33.521
Dist. restrs. and SS energy: 1.022 (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: 10
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -435.316508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.316508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.210607 (E_RNA)
where:
Base-Base interactions energy: -327.182
where: short stacking energy: -119.940
Base-Backbone interact. energy: 0.096
local terms energy: -110.124889
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -18.929
flat angles C4'-P-C4' energy: -27.979
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -31.583
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -448.315658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.315658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.739023 (E_RNA)
where:
Base-Base interactions energy: -332.668
where: short stacking energy: -129.152
Base-Backbone interact. energy: 3.316
local terms energy: -119.387024
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -30.817
flat angles C4'-P-C4' energy: -21.370
flat angles P-C4'-P energy: -15.591
tors. eta vs tors. theta energy: -32.424
Dist. restrs. and SS energy: 0.423 (S_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: 34
Temperature: 0.900000
Total energy: -588.314079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.314079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.567468 (E_RNA)
where:
Base-Base interactions energy: -422.646
where: short stacking energy: -163.142
Base-Backbone interact. energy: -0.698
local terms energy: -165.224157
where:
bonds (distance) C4'-P energy: -22.609
bonds (distance) P-C4' energy: -32.539
flat angles C4'-P-C4' energy: -36.090
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -48.343
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: 2, replica: 5
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -586.674189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.674189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.707738 (E_RNA)
where:
Base-Base interactions energy: -426.872
where: short stacking energy: -165.199
Base-Backbone interact. energy: -0.014
local terms energy: -159.821968
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -33.918
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -47.617
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: 6
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -577.786362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.786362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.919934 (E_RNA)
where:
Base-Base interactions energy: -417.760
where: short stacking energy: -163.580
Base-Backbone interact. energy: -0.085
local terms energy: -160.074785
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -37.212
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -49.125
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: 4, replica: 1
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -525.227178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.227178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.796187 (E_RNA)
where:
Base-Base interactions energy: -389.412
where: short stacking energy: -154.078
Base-Backbone interact. energy: 1.485
local terms energy: -137.869166
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: -37.883
Dist. restrs. and SS energy: 0.569 (S_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: 34
Temperature: 1.100000
Total energy: -560.974577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.974577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.069491 (E_RNA)
where:
Base-Base interactions energy: -411.223
where: short stacking energy: -165.137
Base-Backbone interact. energy: -0.243
local terms energy: -149.603901
where:
bonds (distance) C4'-P energy: -20.754
bonds (distance) P-C4' energy: -24.456
flat angles C4'-P-C4' energy: -35.580
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -46.858
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: 6, replica: 2
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -525.227855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.227855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.850781 (E_RNA)
where:
Base-Base interactions energy: -377.797
where: short stacking energy: -140.348
Base-Backbone interact. energy: -0.451
local terms energy: -147.601972
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -33.792
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -17.325
tors. eta vs tors. theta energy: -40.172
Dist. restrs. and SS energy: 0.623 (S_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: 34
Temperature: 1.200000
Total energy: -476.937790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.937790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.132231 (E_RNA)
where:
Base-Base interactions energy: -353.397
where: short stacking energy: -132.358
Base-Backbone interact. energy: 0.292
local terms energy: -125.027949
where:
bonds (distance) C4'-P energy: -24.536
bonds (distance) P-C4' energy: -16.185
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -35.924
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -501.940372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.940372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.382883 (E_RNA)
where:
Base-Base interactions energy: -376.856
where: short stacking energy: -140.322
Base-Backbone interact. energy: 0.681
local terms energy: -126.207555
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -15.326
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -19.964
tors. eta vs tors. theta energy: -36.324
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -466.827104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.827104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.268107 (E_RNA)
where:
Base-Base interactions energy: -344.251
where: short stacking energy: -122.711
Base-Backbone interact. energy: 0.626
local terms energy: -125.642454
where:
bonds (distance) C4'-P energy: -13.724
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -34.760
Dist. restrs. and SS energy: 2.441 (S_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: 34
Temperature: 1.350000
Total energy: -436.316872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.316872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.643135 (E_RNA)
where:
Base-Base interactions energy: -324.004
where: short stacking energy: -111.949
Base-Backbone interact. energy: -0.700
local terms energy: -114.939711
where:
bonds (distance) C4'-P energy: -15.431
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -22.857
flat angles P-C4'-P energy: -19.581
tors. eta vs tors. theta energy: -28.363
Dist. restrs. and SS energy: 3.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -593.861414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.861414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.997168 (E_RNA)
where:
Base-Base interactions energy: -427.188
where: short stacking energy: -173.861
Base-Backbone interact. energy: -0.008
local terms energy: -166.801627
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -36.380
flat angles P-C4'-P energy: -27.850
tors. eta vs tors. theta energy: -50.477
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: 2, replica: 5
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -578.388911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.388911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.592255 (E_RNA)
where:
Base-Base interactions energy: -413.310
where: short stacking energy: -162.014
Base-Backbone interact. energy: -0.001
local terms energy: -165.280848
where:
bonds (distance) C4'-P energy: -30.304
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -23.953
tors. eta vs tors. theta energy: -50.424
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -575.048732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.048732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.208145 (E_RNA)
where:
Base-Base interactions energy: -415.262
where: short stacking energy: -163.953
Base-Backbone interact. energy: -0.043
local terms energy: -159.902595
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -29.547
flat angles C4'-P-C4' energy: -34.569
flat angles P-C4'-P energy: -25.284
tors. eta vs tors. theta energy: -46.730
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: 4, replica: 3
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -569.657765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.657765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.743847 (E_RNA)
where:
Base-Base interactions energy: -419.521
where: short stacking energy: -165.233
Base-Backbone interact. energy: -0.032
local terms energy: -150.190265
where:
bonds (distance) C4'-P energy: -17.198
bonds (distance) P-C4' energy: -29.391
flat angles C4'-P-C4' energy: -30.184
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -48.970
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -519.437663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.437663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.735167 (E_RNA)
where:
Base-Base interactions energy: -380.007
where: short stacking energy: -148.039
Base-Backbone interact. energy: 2.853
local terms energy: -142.580834
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -26.804
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -38.696
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -544.263976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.263976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.376766 (E_RNA)
where:
Base-Base interactions energy: -399.414
where: short stacking energy: -153.958
Base-Backbone interact. energy: -1.232
local terms energy: -143.730739
where:
bonds (distance) C4'-P energy: -21.623
bonds (distance) P-C4' energy: -27.531
flat angles C4'-P-C4' energy: -25.319
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -44.673
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -473.212790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.212790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.818626 (E_RNA)
where:
Base-Base interactions energy: -339.484
where: short stacking energy: -127.259
Base-Backbone interact. energy: -0.068
local terms energy: -136.266496
where:
bonds (distance) C4'-P energy: -28.240
bonds (distance) P-C4' energy: -27.076
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -32.658
Dist. restrs. and SS energy: 2.606 (S_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: 35
Temperature: 1.250000
Total energy: -508.744987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.744987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.931601 (E_RNA)
where:
Base-Base interactions energy: -381.421
where: short stacking energy: -143.171
Base-Backbone interact. energy: -0.957
local terms energy: -126.553866
where:
bonds (distance) C4'-P energy: -21.559
bonds (distance) P-C4' energy: -16.946
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -16.235
tors. eta vs tors. theta energy: -41.577
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -454.203893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.203893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.684218 (E_RNA)
where:
Base-Base interactions energy: -329.535
where: short stacking energy: -118.190
Base-Backbone interact. energy: -0.562
local terms energy: -124.587181
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -22.471
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -28.236
Dist. restrs. and SS energy: 0.480 (S_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: 35
Temperature: 1.350000
Total energy: -447.466404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.466404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.334499 (E_RNA)
where:
Base-Base interactions energy: -334.004
where: short stacking energy: -123.639
Base-Backbone interact. energy: -0.349
local terms energy: -113.981870
where:
bonds (distance) C4'-P energy: -23.954
bonds (distance) P-C4' energy: -15.383
flat angles C4'-P-C4' energy: -23.647
flat angles P-C4'-P energy: -14.041
tors. eta vs tors. theta energy: -36.955
Dist. restrs. and SS energy: 0.868 (S_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: 36
Temperature: 0.900000
Total energy: -590.631928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.631928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.777535 (E_RNA)
where:
Base-Base interactions energy: -431.330
where: short stacking energy: -171.034
Base-Backbone interact. energy: -0.000
local terms energy: -159.580122
where:
bonds (distance) C4'-P energy: -23.878
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -25.419
tors. eta vs tors. theta energy: -50.043
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -579.614885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.614885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.008155 (E_RNA)
where:
Base-Base interactions energy: -422.565
where: short stacking energy: -166.045
Base-Backbone interact. energy: -0.026
local terms energy: -158.428900
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -29.756
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -46.821
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -565.381614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.381614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.627489 (E_RNA)
where:
Base-Base interactions energy: -417.208
where: short stacking energy: -163.957
Base-Backbone interact. energy: -0.002
local terms energy: -148.417608
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -21.437
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -48.482
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -559.993695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.993695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.034595 (E_RNA)
where:
Base-Base interactions energy: -407.956
where: short stacking energy: -159.373
Base-Backbone interact. energy: -0.096
local terms energy: -151.982458
where:
bonds (distance) C4'-P energy: -20.826
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -27.413
tors. eta vs tors. theta energy: -46.352
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -531.621952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.621952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.103625 (E_RNA)
where:
Base-Base interactions energy: -390.669
where: short stacking energy: -153.748
Base-Backbone interact. energy: 0.369
local terms energy: -141.804095
where:
bonds (distance) C4'-P energy: -21.323
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -35.359
Dist. restrs. and SS energy: 0.482 (S_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: -522.555955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.555955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.764190 (E_RNA)
where:
Base-Base interactions energy: -388.719
where: short stacking energy: -151.815
Base-Backbone interact. energy: -0.465
local terms energy: -133.580007
where:
bonds (distance) C4'-P energy: -16.304
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -28.240
flat angles P-C4'-P energy: -18.168
tors. eta vs tors. theta energy: -43.235
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -514.373809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.373809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.725731 (E_RNA)
where:
Base-Base interactions energy: -385.488
where: short stacking energy: -143.761
Base-Backbone interact. energy: -0.703
local terms energy: -130.362417
where:
bonds (distance) C4'-P energy: -22.471
bonds (distance) P-C4' energy: -30.166
flat angles C4'-P-C4' energy: -20.134
flat angles P-C4'-P energy: -20.853
tors. eta vs tors. theta energy: -36.737
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -466.749277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.749277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.662287 (E_RNA)
where:
Base-Base interactions energy: -348.686
where: short stacking energy: -132.434
Base-Backbone interact. energy: 0.113
local terms energy: -119.089951
where:
bonds (distance) C4'-P energy: -18.779
bonds (distance) P-C4' energy: -19.867
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -18.089
tors. eta vs tors. theta energy: -31.313
Dist. restrs. and SS energy: 0.913 (S_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: 36
Temperature: 1.300000
Total energy: -460.205134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.205134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.729143 (E_RNA)
where:
Base-Base interactions energy: -338.855
where: short stacking energy: -130.465
Base-Backbone interact. energy: -0.418
local terms energy: -123.456589
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -21.096
flat angles C4'-P-C4' energy: -26.944
flat angles P-C4'-P energy: -13.977
tors. eta vs tors. theta energy: -35.623
Dist. restrs. and SS energy: 2.524 (S_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: 36
Temperature: 1.350000
Total energy: -448.403379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.403379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.500123 (E_RNA)
where:
Base-Base interactions energy: -334.742
where: short stacking energy: -115.980
Base-Backbone interact. energy: 2.926
local terms energy: -117.684121
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -23.573
flat angles C4'-P-C4' energy: -27.441
flat angles P-C4'-P energy: -19.250
tors. eta vs tors. theta energy: -28.206
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -584.471939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.471939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.526361 (E_RNA)
where:
Base-Base interactions energy: -419.546
where: short stacking energy: -160.797
Base-Backbone interact. energy: -0.001
local terms energy: -164.979743
where:
bonds (distance) C4'-P energy: -26.275
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -36.300
flat angles P-C4'-P energy: -28.137
tors. eta vs tors. theta energy: -48.111
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: 7
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -573.646140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.646140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.862030 (E_RNA)
where:
Base-Base interactions energy: -421.032
where: short stacking energy: -171.890
Base-Backbone interact. energy: -0.006
local terms energy: -155.093142
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -27.314
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -20.507
tors. eta vs tors. theta energy: -48.125
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -577.691278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.691278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.838888 (E_RNA)
where:
Base-Base interactions energy: -420.885
where: short stacking energy: -163.450
Base-Backbone interact. energy: -0.025
local terms energy: -156.928756
where:
bonds (distance) C4'-P energy: -24.402
bonds (distance) P-C4' energy: -30.364
flat angles C4'-P-C4' energy: -33.376
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -44.313
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -568.372819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.372819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.480960 (E_RNA)
where:
Base-Base interactions energy: -423.421
where: short stacking energy: -157.698
Base-Backbone interact. energy: -0.019
local terms energy: -145.041024
where:
bonds (distance) C4'-P energy: -22.461
bonds (distance) P-C4' energy: -27.792
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -45.371
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -511.102371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.102371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.567602 (E_RNA)
where:
Base-Base interactions energy: -386.572
where: short stacking energy: -148.155
Base-Backbone interact. energy: 5.315
local terms energy: -130.310924
where:
bonds (distance) C4'-P energy: -17.608
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -38.133
Dist. restrs. and SS energy: 0.465 (S_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: 37
Temperature: 1.150000
Total energy: -530.122986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.122986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.444385 (E_RNA)
where:
Base-Base interactions energy: -394.575
where: short stacking energy: -154.766
Base-Backbone interact. energy: -0.523
local terms energy: -135.345645
where:
bonds (distance) C4'-P energy: -23.516
bonds (distance) P-C4' energy: -21.834
flat angles C4'-P-C4' energy: -27.936
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -39.625
Dist. restrs. and SS energy: 0.321 (S_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: -525.755207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.755207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.192012 (E_RNA)
where:
Base-Base interactions energy: -383.928
where: short stacking energy: -147.269
Base-Backbone interact. energy: -0.704
local terms energy: -141.560169
where:
bonds (distance) C4'-P energy: -23.890
bonds (distance) P-C4' energy: -29.987
flat angles C4'-P-C4' energy: -29.518
flat angles P-C4'-P energy: -17.146
tors. eta vs tors. theta energy: -41.018
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: 8, replica: 10
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -459.202819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.202819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.544714 (E_RNA)
where:
Base-Base interactions energy: -344.633
where: short stacking energy: -135.774
Base-Backbone interact. energy: 5.511
local terms energy: -121.423337
where:
bonds (distance) C4'-P energy: -18.519
bonds (distance) P-C4' energy: -17.761
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -31.344
Dist. restrs. and SS energy: 1.342 (S_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: 37
Temperature: 1.300000
Total energy: -451.897460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.897460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.916732 (E_RNA)
where:
Base-Base interactions energy: -342.157
where: short stacking energy: -127.819
Base-Backbone interact. energy: -0.011
local terms energy: -111.971493
where:
bonds (distance) C4'-P energy: -18.286
bonds (distance) P-C4' energy: -18.293
flat angles C4'-P-C4' energy: -23.561
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -30.336
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -452.864085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.864085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.013453 (E_RNA)
where:
Base-Base interactions energy: -330.875
where: short stacking energy: -113.879
Base-Backbone interact. energy: 0.714
local terms energy: -124.910532
where:
bonds (distance) C4'-P energy: -27.424
bonds (distance) P-C4' energy: -22.261
flat angles C4'-P-C4' energy: -29.731
flat angles P-C4'-P energy: -19.387
tors. eta vs tors. theta energy: -26.108
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -586.582929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.582929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.774097 (E_RNA)
where:
Base-Base interactions energy: -421.779
where: short stacking energy: -166.105
Base-Backbone interact. energy: -0.003
local terms energy: -164.991891
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -32.538
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -49.360
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: 5
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -585.846658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.846658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.130772 (E_RNA)
where:
Base-Base interactions energy: -424.369
where: short stacking energy: -168.907
Base-Backbone interact. energy: -0.291
local terms energy: -163.153012
where:
bonds (distance) C4'-P energy: -21.987
bonds (distance) P-C4' energy: -33.472
flat angles C4'-P-C4' energy: -36.434
flat angles P-C4'-P energy: -22.481
tors. eta vs tors. theta energy: -48.779
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -576.030872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.030872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.183501 (E_RNA)
where:
Base-Base interactions energy: -430.802
where: short stacking energy: -165.933
Base-Backbone interact. energy: -0.242
local terms energy: -145.140006
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -22.037
flat angles C4'-P-C4' energy: -31.714
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -46.908
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: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -556.380187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.380187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.709947 (E_RNA)
where:
Base-Base interactions energy: -399.339
where: short stacking energy: -153.111
Base-Backbone interact. energy: -0.007
local terms energy: -158.645164
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -30.161
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -25.416
tors. eta vs tors. theta energy: -43.638
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -547.885847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.885847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.150896 (E_RNA)
where:
Base-Base interactions energy: -398.132
where: short stacking energy: -156.555
Base-Backbone interact. energy: -0.255
local terms energy: -149.763111
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -19.682
tors. eta vs tors. theta energy: -42.076
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -515.966217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.966217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.356085 (E_RNA)
where:
Base-Base interactions energy: -387.111
where: short stacking energy: -150.345
Base-Backbone interact. energy: -0.290
local terms energy: -128.955430
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -24.142
flat angles C4'-P-C4' energy: -27.496
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -38.148
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -516.464401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.464401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.721333 (E_RNA)
where:
Base-Base interactions energy: -377.574
where: short stacking energy: -139.586
Base-Backbone interact. energy: -0.113
local terms energy: -139.033450
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -19.522
tors. eta vs tors. theta energy: -42.737
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: 8, replica: 10
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -469.270924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.270924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.544787 (E_RNA)
where:
Base-Base interactions energy: -346.869
where: short stacking energy: -127.904
Base-Backbone interact. energy: 2.868
local terms energy: -125.543656
where:
bonds (distance) C4'-P energy: -19.943
bonds (distance) P-C4' energy: -20.712
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -34.336
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -466.372677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.372677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.066603 (E_RNA)
where:
Base-Base interactions energy: -349.833
where: short stacking energy: -136.176
Base-Backbone interact. energy: 0.409
local terms energy: -118.641835
where:
bonds (distance) C4'-P energy: -20.295
bonds (distance) P-C4' energy: -19.739
flat angles C4'-P-C4' energy: -27.932
flat angles P-C4'-P energy: -17.172
tors. eta vs tors. theta energy: -33.504
Dist. restrs. and SS energy: 1.694 (S_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: 38
Temperature: 1.350000
Total energy: -441.365841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.365841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.360881 (E_RNA)
where:
Base-Base interactions energy: -335.712
where: short stacking energy: -117.959
Base-Backbone interact. energy: -0.233
local terms energy: -109.416412
where:
bonds (distance) C4'-P energy: -21.728
bonds (distance) P-C4' energy: -21.386
flat angles C4'-P-C4' energy: -20.947
flat angles P-C4'-P energy: -14.073
tors. eta vs tors. theta energy: -31.283
Dist. restrs. and SS energy: 3.995 (S_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: -584.875047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.875047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.095097 (E_RNA)
where:
Base-Base interactions energy: -419.690
where: short stacking energy: -164.164
Base-Backbone interact. energy: -0.027
local terms energy: -165.377331
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -34.976
flat angles P-C4'-P energy: -26.048
tors. eta vs tors. theta energy: -49.650
Dist. restrs. and SS energy: 0.220 (S_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: 39
Temperature: 0.950000
Total energy: -575.880302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.880302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.990878 (E_RNA)
where:
Base-Base interactions energy: -413.803
where: short stacking energy: -167.275
Base-Backbone interact. energy: -0.003
local terms energy: -162.578550
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -25.291
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -24.426
tors. eta vs tors. theta energy: -46.185
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -562.460797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.460797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.835840 (E_RNA)
where:
Base-Base interactions energy: -421.347
where: short stacking energy: -166.199
Base-Backbone interact. energy: -0.426
local terms energy: -141.433304
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -18.779
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -22.901
tors. eta vs tors. theta energy: -45.888
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -565.500001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.500001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.820733 (E_RNA)
where:
Base-Base interactions energy: -420.426
where: short stacking energy: -160.208
Base-Backbone interact. energy: -0.007
local terms energy: -145.388150
where:
bonds (distance) C4'-P energy: -19.614
bonds (distance) P-C4' energy: -25.806
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -47.300
Dist. restrs. and SS energy: 0.321 (S_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: -538.644065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.644065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.083385 (E_RNA)
where:
Base-Base interactions energy: -388.660
where: short stacking energy: -146.407
Base-Backbone interact. energy: 0.916
local terms energy: -151.339230
where:
bonds (distance) C4'-P energy: -28.708
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -25.402
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -43.425
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -523.210428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.210428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.899444 (E_RNA)
where:
Base-Base interactions energy: -385.108
where: short stacking energy: -149.779
Base-Backbone interact. energy: -0.587
local terms energy: -138.205242
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -28.744
flat angles P-C4'-P energy: -19.692
tors. eta vs tors. theta energy: -43.121
Dist. restrs. and SS energy: 0.689 (S_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: 39
Temperature: 1.200000
Total energy: -506.778098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.778098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.362581 (E_RNA)
where:
Base-Base interactions energy: -368.826
where: short stacking energy: -147.610
Base-Backbone interact. energy: -0.131
local terms energy: -138.404766
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -31.460
flat angles C4'-P-C4' energy: -28.851
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -37.346
Dist. restrs. and SS energy: 0.584 (S_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: 39
Temperature: 1.250000
Total energy: -486.690080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.690080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.392518 (E_RNA)
where:
Base-Base interactions energy: -354.199
where: short stacking energy: -129.926
Base-Backbone interact. energy: -0.239
local terms energy: -132.954654
where:
bonds (distance) C4'-P energy: -22.506
bonds (distance) P-C4' energy: -23.899
flat angles C4'-P-C4' energy: -27.215
flat angles P-C4'-P energy: -21.632
tors. eta vs tors. theta energy: -37.702
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -460.632344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.632344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.271751 (E_RNA)
where:
Base-Base interactions energy: -341.623
where: short stacking energy: -129.137
Base-Backbone interact. energy: -1.187
local terms energy: -121.461474
where:
bonds (distance) C4'-P energy: -17.918
bonds (distance) P-C4' energy: -27.183
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -14.972
tors. eta vs tors. theta energy: -31.363
Dist. restrs. and SS energy: 3.639 (S_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: 39
Temperature: 1.350000
Total energy: -436.074215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.074215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.339547 (E_RNA)
where:
Base-Base interactions energy: -325.175
where: short stacking energy: -113.496
Base-Backbone interact. energy: -0.784
local terms energy: -112.380465
where:
bonds (distance) C4'-P energy: -25.487
bonds (distance) P-C4' energy: -24.473
flat angles C4'-P-C4' energy: -24.280
flat angles P-C4'-P energy: -15.742
tors. eta vs tors. theta energy: -22.399
Dist. restrs. and SS energy: 2.265 (S_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: 40
Temperature: 0.900000
Total energy: -592.345292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.345292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.495841 (E_RNA)
where:
Base-Base interactions energy: -424.961
where: short stacking energy: -167.969
Base-Backbone interact. energy: -0.001
local terms energy: -167.757454
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -35.780
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -47.975
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -579.671454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.671454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.965915 (E_RNA)
where:
Base-Base interactions energy: -426.548
where: short stacking energy: -167.813
Base-Backbone interact. energy: -0.058
local terms energy: -153.359838
where:
bonds (distance) C4'-P energy: -27.662
bonds (distance) P-C4' energy: -20.874
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -26.669
tors. eta vs tors. theta energy: -45.812
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -564.629847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.629847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.793706 (E_RNA)
where:
Base-Base interactions energy: -408.741
where: short stacking energy: -157.812
Base-Backbone interact. energy: -0.019
local terms energy: -156.034260
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -26.596
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -27.079
tors. eta vs tors. theta energy: -46.775
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: 4, replica: 6
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -560.628440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.628440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.935252 (E_RNA)
where:
Base-Base interactions energy: -416.042
where: short stacking energy: -157.843
Base-Backbone interact. energy: -0.209
local terms energy: -144.684498
where:
bonds (distance) C4'-P energy: -20.745
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -46.002
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -552.005037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.005037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.037219 (E_RNA)
where:
Base-Base interactions energy: -407.252
where: short stacking energy: -154.553
Base-Backbone interact. energy: -0.162
local terms energy: -144.623527
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -527.948872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.948872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.539176 (E_RNA)
where:
Base-Base interactions energy: -382.228
where: short stacking energy: -141.070
Base-Backbone interact. energy: -0.758
local terms energy: -145.552764
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -26.360
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -40.372
Dist. restrs. and SS energy: 0.590 (S_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: -507.440324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.440324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.787175 (E_RNA)
where:
Base-Base interactions energy: -370.413
where: short stacking energy: -141.680
Base-Backbone interact. energy: -0.381
local terms energy: -136.993181
where:
bonds (distance) C4'-P energy: -28.267
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -35.503
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -476.566707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.566707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.232915 (E_RNA)
where:
Base-Base interactions energy: -349.709
where: short stacking energy: -129.501
Base-Backbone interact. energy: -0.360
local terms energy: -128.163836
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -19.386
flat angles C4'-P-C4' energy: -28.720
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -35.634
Dist. restrs. and SS energy: 1.666 (S_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: 40
Temperature: 1.300000
Total energy: -460.326003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.326003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.077039 (E_RNA)
where:
Base-Base interactions energy: -352.448
where: short stacking energy: -129.249
Base-Backbone interact. energy: -0.657
local terms energy: -111.539251
where:
bonds (distance) C4'-P energy: -18.862
bonds (distance) P-C4' energy: -22.350
flat angles C4'-P-C4' energy: -22.251
flat angles P-C4'-P energy: -13.201
tors. eta vs tors. theta energy: -34.876
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -454.468668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.468668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.557108 (E_RNA)
where:
Base-Base interactions energy: -332.496
where: short stacking energy: -120.662
Base-Backbone interact. energy: 0.404
local terms energy: -123.464603
where:
bonds (distance) C4'-P energy: -23.216
bonds (distance) P-C4' energy: -21.547
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -18.073
tors. eta vs tors. theta energy: -29.601
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -589.711486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.711486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.894551 (E_RNA)
where:
Base-Base interactions energy: -423.895
where: short stacking energy: -169.985
Base-Backbone interact. energy: -0.000
local terms energy: -167.264687
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -35.792
flat angles P-C4'-P energy: -25.138
tors. eta vs tors. theta energy: -49.736
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -588.432402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.432402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.695892 (E_RNA)
where:
Base-Base interactions energy: -424.737
where: short stacking energy: -165.703
Base-Backbone interact. energy: -0.240
local terms energy: -163.719247
where:
bonds (distance) C4'-P energy: -30.835
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -48.397
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: 3, replica: 7
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -569.447744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.447744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.488516 (E_RNA)
where:
Base-Base interactions energy: -410.890
where: short stacking energy: -160.908
Base-Backbone interact. energy: -0.129
local terms energy: -160.396340
where:
bonds (distance) C4'-P energy: -26.039
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -45.630
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -545.321730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.321730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.568212 (E_RNA)
where:
Base-Base interactions energy: -400.174
where: short stacking energy: -144.429
Base-Backbone interact. energy: -0.423
local terms energy: -145.502734
where:
bonds (distance) C4'-P energy: -18.253
bonds (distance) P-C4' energy: -29.870
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -40.544
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -561.565331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.565331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.001732 (E_RNA)
where:
Base-Base interactions energy: -406.371
where: short stacking energy: -159.584
Base-Backbone interact. energy: -0.008
local terms energy: -156.785719
where:
bonds (distance) C4'-P energy: -30.019
bonds (distance) P-C4' energy: -23.211
flat angles C4'-P-C4' energy: -31.537
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -48.318
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -527.327622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.327622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.837735 (E_RNA)
where:
Base-Base interactions energy: -378.238
where: short stacking energy: -137.305
Base-Backbone interact. energy: -0.070
local terms energy: -149.530167
where:
bonds (distance) C4'-P energy: -29.137
bonds (distance) P-C4' energy: -24.817
flat angles C4'-P-C4' energy: -29.002
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -44.087
Dist. restrs. and SS energy: 0.510 (S_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: -500.960150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.960150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.337551 (E_RNA)
where:
Base-Base interactions energy: -373.670
where: short stacking energy: -145.908
Base-Backbone interact. energy: 0.717
local terms energy: -128.384692
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -34.507
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -478.606463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.606463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.569551 (E_RNA)
where:
Base-Base interactions energy: -340.031
where: short stacking energy: -127.487
Base-Backbone interact. energy: -1.320
local terms energy: -138.218126
where:
bonds (distance) C4'-P energy: -20.719
bonds (distance) P-C4' energy: -31.577
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -38.934
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -483.385465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.385465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.814363 (E_RNA)
where:
Base-Base interactions energy: -350.619
where: short stacking energy: -130.551
Base-Backbone interact. energy: 0.584
local terms energy: -134.779141
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -26.272
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -35.512
Dist. restrs. and SS energy: 1.429 (S_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: 41
Temperature: 1.350000
Total energy: -443.742490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.742490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.690826 (E_RNA)
where:
Base-Base interactions energy: -337.752
where: short stacking energy: -125.339
Base-Backbone interact. energy: -0.714
local terms energy: -109.224034
where:
bonds (distance) C4'-P energy: -20.799
bonds (distance) P-C4' energy: -21.108
flat angles C4'-P-C4' energy: -23.971
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -30.120
Dist. restrs. and SS energy: 3.948 (S_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: 42
Temperature: 0.900000
Total energy: -586.704647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.704647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.845859 (E_RNA)
where:
Base-Base interactions energy: -421.315
where: short stacking energy: -168.468
Base-Backbone interact. energy: -0.167
local terms energy: -165.364336
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -30.402
flat angles P-C4'-P energy: -26.004
tors. eta vs tors. theta energy: -46.906
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -570.855144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.855144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.172805 (E_RNA)
where:
Base-Base interactions energy: -411.689
where: short stacking energy: -160.180
Base-Backbone interact. energy: -0.034
local terms energy: -159.449582
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -46.911
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -553.071385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.071385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.166359 (E_RNA)
where:
Base-Base interactions energy: -403.351
where: short stacking energy: -142.838
Base-Backbone interact. energy: -0.277
local terms energy: -151.196216
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -32.294
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -39.064
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -574.615246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.615246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.239421 (E_RNA)
where:
Base-Base interactions energy: -411.193
where: short stacking energy: -159.795
Base-Backbone interact. energy: 1.085
local terms energy: -165.130932
where:
bonds (distance) C4'-P energy: -34.149
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -48.764
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -553.811006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.811006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.104908 (E_RNA)
where:
Base-Base interactions energy: -407.421
where: short stacking energy: -159.493
Base-Backbone interact. energy: -0.003
local terms energy: -146.680824
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -26.478
flat angles C4'-P-C4' energy: -29.510
flat angles P-C4'-P energy: -20.281
tors. eta vs tors. theta energy: -45.594
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -543.372177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.372177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.684056 (E_RNA)
where:
Base-Base interactions energy: -400.616
where: short stacking energy: -148.551
Base-Backbone interact. energy: -0.067
local terms energy: -144.112405
where:
bonds (distance) C4'-P energy: -26.388
bonds (distance) P-C4' energy: -22.653
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -20.582
tors. eta vs tors. theta energy: -45.021
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -500.522315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.522315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.106017 (E_RNA)
where:
Base-Base interactions energy: -371.058
where: short stacking energy: -146.992
Base-Backbone interact. energy: -0.690
local terms energy: -129.358248
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -17.113
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -38.352
Dist. restrs. and SS energy: 0.584 (S_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: -495.629223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.629223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.987941 (E_RNA)
where:
Base-Base interactions energy: -369.358
where: short stacking energy: -137.315
Base-Backbone interact. energy: 0.908
local terms energy: -127.537907
where:
bonds (distance) C4'-P energy: -17.196
bonds (distance) P-C4' energy: -29.288
flat angles C4'-P-C4' energy: -29.669
flat angles P-C4'-P energy: -16.051
tors. eta vs tors. theta energy: -35.334
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: 9, replica: 9
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -463.664193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.664193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.465386 (E_RNA)
where:
Base-Base interactions energy: -336.387
where: short stacking energy: -126.456
Base-Backbone interact. energy: -0.160
local terms energy: -127.918309
where:
bonds (distance) C4'-P energy: -19.230
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -18.374
tors. eta vs tors. theta energy: -29.118
Dist. restrs. and SS energy: 0.801 (S_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: 42
Temperature: 1.350000
Total energy: -443.887770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.887770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.285424 (E_RNA)
where:
Base-Base interactions energy: -320.089
where: short stacking energy: -115.031
Base-Backbone interact. energy: -0.089
local terms energy: -126.107893
where:
bonds (distance) C4'-P energy: -20.296
bonds (distance) P-C4' energy: -29.915
flat angles C4'-P-C4' energy: -24.692
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -30.104
Dist. restrs. and SS energy: 2.398 (S_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: 43
Temperature: 0.900000
Total energy: -588.130260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.130260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.418761 (E_RNA)
where:
Base-Base interactions energy: -420.670
where: short stacking energy: -168.859
Base-Backbone interact. energy: -0.009
local terms energy: -167.740252
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -34.180
flat angles C4'-P-C4' energy: -35.079
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -49.559
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -559.336180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.336180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.670756 (E_RNA)
where:
Base-Base interactions energy: -404.701
where: short stacking energy: -157.982
Base-Backbone interact. energy: -0.041
local terms energy: -156.323748
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -30.093
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -26.482
tors. eta vs tors. theta energy: -42.606
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -574.462863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.462863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.657892 (E_RNA)
where:
Base-Base interactions energy: -414.106
where: short stacking energy: -164.449
Base-Backbone interact. energy: -0.025
local terms energy: -160.625276
where:
bonds (distance) C4'-P energy: -29.964
bonds (distance) P-C4' energy: -27.622
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -50.588
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -562.209712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.209712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.447065 (E_RNA)
where:
Base-Base interactions energy: -410.179
where: short stacking energy: -157.785
Base-Backbone interact. energy: -0.166
local terms energy: -154.157774
where:
bonds (distance) C4'-P energy: -19.528
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -48.961
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -553.844470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.844470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.906117 (E_RNA)
where:
Base-Base interactions energy: -406.233
where: short stacking energy: -157.596
Base-Backbone interact. energy: -0.161
local terms energy: -147.512342
where:
bonds (distance) C4'-P energy: -22.346
bonds (distance) P-C4' energy: -23.620
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -47.311
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: 6, replica: 2
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -536.110735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.110735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.596462 (E_RNA)
where:
Base-Base interactions energy: -391.143
where: short stacking energy: -152.601
Base-Backbone interact. energy: -0.256
local terms energy: -145.197563
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -24.919
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -42.363
Dist. restrs. and SS energy: 0.486 (S_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: 43
Temperature: 1.200000
Total energy: -492.978110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.978110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.564857 (E_RNA)
where:
Base-Base interactions energy: -368.013
where: short stacking energy: -136.982
Base-Backbone interact. energy: 2.776
local terms energy: -128.328088
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -24.120
flat angles C4'-P-C4' energy: -27.975
flat angles P-C4'-P energy: -16.939
tors. eta vs tors. theta energy: -34.486
Dist. restrs. and SS energy: 0.587 (S_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: 43
Temperature: 1.250000
Total energy: -476.363551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.363551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.134588 (E_RNA)
where:
Base-Base interactions energy: -349.066
where: short stacking energy: -132.050
Base-Backbone interact. energy: 1.218
local terms energy: -129.286907
where:
bonds (distance) C4'-P energy: -24.141
bonds (distance) P-C4' energy: -19.616
flat angles C4'-P-C4' energy: -33.635
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -37.944
Dist. restrs. and SS energy: 0.771 (S_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: 43
Temperature: 1.300000
Total energy: -483.165664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.165664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.542972 (E_RNA)
where:
Base-Base interactions energy: -359.064
where: short stacking energy: -134.074
Base-Backbone interact. energy: 2.133
local terms energy: -126.611573
where:
bonds (distance) C4'-P energy: -22.058
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -25.946
flat angles P-C4'-P energy: -14.693
tors. eta vs tors. theta energy: -34.799
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -439.180536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.180536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.140292 (E_RNA)
where:
Base-Base interactions energy: -329.258
where: short stacking energy: -131.755
Base-Backbone interact. energy: 2.954
local terms energy: -114.837077
where:
bonds (distance) C4'-P energy: -24.037
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -27.793
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -29.156
Dist. restrs. and SS energy: 1.960 (S_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: 44
Temperature: 0.900000
Total energy: -589.706874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.706874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.838004 (E_RNA)
where:
Base-Base interactions energy: -425.291
where: short stacking energy: -166.223
Base-Backbone interact. energy: -0.004
local terms energy: -164.543849
where:
bonds (distance) C4'-P energy: -28.711
bonds (distance) P-C4' energy: -35.583
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -46.893
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -567.463738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.463738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.898226 (E_RNA)
where:
Base-Base interactions energy: -406.464
where: short stacking energy: -158.437
Base-Backbone interact. energy: -0.159
local terms energy: -161.275341
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -28.863
flat angles C4'-P-C4' energy: -34.997
flat angles P-C4'-P energy: -26.358
tors. eta vs tors. theta energy: -46.785
Dist. restrs. and SS energy: 0.434 (S_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: -575.632674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.632674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.773692 (E_RNA)
where:
Base-Base interactions energy: -421.765
where: short stacking energy: -168.495
Base-Backbone interact. energy: -0.003
local terms energy: -154.005857
where:
bonds (distance) C4'-P energy: -21.143
bonds (distance) P-C4' energy: -30.661
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -47.816
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -565.387154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.387154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.832450 (E_RNA)
where:
Base-Base interactions energy: -415.262
where: short stacking energy: -160.165
Base-Backbone interact. energy: -0.123
local terms energy: -150.447104
where:
bonds (distance) C4'-P energy: -23.191
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -31.309
flat angles P-C4'-P energy: -22.758
tors. eta vs tors. theta energy: -47.261
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -552.885088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.885088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.577606 (E_RNA)
where:
Base-Base interactions energy: -410.073
where: short stacking energy: -158.841
Base-Backbone interact. energy: -0.066
local terms energy: -143.439317
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -26.491
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -16.693
tors. eta vs tors. theta energy: -47.705
Dist. restrs. and SS energy: 0.693 (S_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: -548.802599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.802599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.043716 (E_RNA)
where:
Base-Base interactions energy: -404.525
where: short stacking energy: -157.025
Base-Backbone interact. energy: -0.356
local terms energy: -144.163030
where:
bonds (distance) C4'-P energy: -21.859
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -46.301
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: 7, replica: 9
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -481.366193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.366193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.108203 (E_RNA)
where:
Base-Base interactions energy: -364.566
where: short stacking energy: -138.911
Base-Backbone interact. energy: -0.707
local terms energy: -118.580036
where:
bonds (distance) C4'-P energy: -16.908
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -22.637
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -35.373
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -483.132644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.132644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.499938 (E_RNA)
where:
Base-Base interactions energy: -350.751
where: short stacking energy: -126.477
Base-Backbone interact. energy: -0.571
local terms energy: -132.177629
where:
bonds (distance) C4'-P energy: -25.027
bonds (distance) P-C4' energy: -26.086
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -15.598
tors. eta vs tors. theta energy: -34.450
Dist. restrs. and SS energy: 0.367 (S_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: 44
Temperature: 1.300000
Total energy: -454.239057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.239057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.222636 (E_RNA)
where:
Base-Base interactions energy: -340.105
where: short stacking energy: -124.102
Base-Backbone interact. energy: -0.345
local terms energy: -114.772372
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -29.019
Dist. restrs. and SS energy: 0.984 (S_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: 44
Temperature: 1.350000
Total energy: -471.592950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.592950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.008380 (E_RNA)
where:
Base-Base interactions energy: -353.788
where: short stacking energy: -132.352
Base-Backbone interact. energy: 2.749
local terms energy: -120.969395
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -21.705
flat angles P-C4'-P energy: -23.353
tors. eta vs tors. theta energy: -34.307
Dist. restrs. and SS energy: 0.415 (S_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: 45
Temperature: 0.900000
Total energy: -585.587531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.587531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.748285 (E_RNA)
where:
Base-Base interactions energy: -420.634
where: short stacking energy: -165.161
Base-Backbone interact. energy: -0.005
local terms energy: -165.109790
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -25.347
flat angles C4'-P-C4' energy: -34.218
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -50.311
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: 2, replica: 4
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -561.023331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.023331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.155621 (E_RNA)
where:
Base-Base interactions energy: -405.602
where: short stacking energy: -157.774
Base-Backbone interact. energy: -0.003
local terms energy: -155.549897
where:
bonds (distance) C4'-P energy: -23.739
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -34.219
flat angles P-C4'-P energy: -27.329
tors. eta vs tors. theta energy: -44.103
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -574.184881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.184881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.308757 (E_RNA)
where:
Base-Base interactions energy: -423.657
where: short stacking energy: -162.703
Base-Backbone interact. energy: -0.014
local terms energy: -150.637937
where:
bonds (distance) C4'-P energy: -19.568
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -28.256
flat angles P-C4'-P energy: -24.345
tors. eta vs tors. theta energy: -48.329
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: 4, replica: 2
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -562.612489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.612489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.796794 (E_RNA)
where:
Base-Base interactions energy: -416.040
where: short stacking energy: -157.312
Base-Backbone interact. energy: -0.025
local terms energy: -146.731402
where:
bonds (distance) C4'-P energy: -15.455
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -33.204
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -48.941
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: 5, replica: 5
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -550.085150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.085150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.299190 (E_RNA)
where:
Base-Base interactions energy: -395.178
where: short stacking energy: -150.144
Base-Backbone interact. energy: -0.042
local terms energy: -155.079829
where:
bonds (distance) C4'-P energy: -28.830
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -44.144
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: 6, replica: 6
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -537.898146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.898146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.233184 (E_RNA)
where:
Base-Base interactions energy: -403.125
where: short stacking energy: -149.765
Base-Backbone interact. energy: -0.464
local terms energy: -134.644198
where:
bonds (distance) C4'-P energy: -18.188
bonds (distance) P-C4' energy: -25.369
flat angles C4'-P-C4' energy: -31.759
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -40.339
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -481.550390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.550390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.112243 (E_RNA)
where:
Base-Base interactions energy: -356.043
where: short stacking energy: -132.933
Base-Backbone interact. energy: -0.018
local terms energy: -127.369462
where:
bonds (distance) C4'-P energy: -16.398
bonds (distance) P-C4' energy: -27.100
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -33.911
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -476.861027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.861027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.842550 (E_RNA)
where:
Base-Base interactions energy: -357.777
where: short stacking energy: -131.838
Base-Backbone interact. energy: 0.434
local terms energy: -124.499759
where:
bonds (distance) C4'-P energy: -18.459
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -18.853
tors. eta vs tors. theta energy: -32.780
Dist. restrs. and SS energy: 4.982 (S_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: -463.415892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.415892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.233252 (E_RNA)
where:
Base-Base interactions energy: -354.232
where: short stacking energy: -130.642
Base-Backbone interact. energy: 6.260
local terms energy: -116.261831
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -22.683
flat angles C4'-P-C4' energy: -24.381
flat angles P-C4'-P energy: -15.360
tors. eta vs tors. theta energy: -29.901
Dist. restrs. and SS energy: 0.817 (S_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: 45
Temperature: 1.350000
Total energy: -459.075674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.075674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.037551 (E_RNA)
where:
Base-Base interactions energy: -345.942
where: short stacking energy: -129.807
Base-Backbone interact. energy: 3.380
local terms energy: -117.475601
where:
bonds (distance) C4'-P energy: -16.384
bonds (distance) P-C4' energy: -24.842
flat angles C4'-P-C4' energy: -31.978
flat angles P-C4'-P energy: -14.176
tors. eta vs tors. theta energy: -30.095
Dist. restrs. and SS energy: 0.962 (S_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: 46
Temperature: 0.900000
Total energy: -565.859071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.859071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.949839 (E_RNA)
where:
Base-Base interactions energy: -417.384
where: short stacking energy: -156.591
Base-Backbone interact. energy: -0.043
local terms energy: -148.522527
where:
bonds (distance) C4'-P energy: -22.354
bonds (distance) P-C4' energy: -24.601
flat angles C4'-P-C4' energy: -33.333
flat angles P-C4'-P energy: -24.024
tors. eta vs tors. theta energy: -44.211
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -592.179779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.179779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.289264 (E_RNA)
where:
Base-Base interactions energy: -430.921
where: short stacking energy: -174.666
Base-Backbone interact. energy: -0.293
local terms energy: -161.106796
where:
bonds (distance) C4'-P energy: -21.128
bonds (distance) P-C4' energy: -29.789
flat angles C4'-P-C4' energy: -34.323
flat angles P-C4'-P energy: -26.141
tors. eta vs tors. theta energy: -49.726
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -576.742959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.742959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.050040 (E_RNA)
where:
Base-Base interactions energy: -415.446
where: short stacking energy: -169.613
Base-Backbone interact. energy: -0.042
local terms energy: -161.562060
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -30.607
flat angles C4'-P-C4' energy: -32.010
flat angles P-C4'-P energy: -23.305
tors. eta vs tors. theta energy: -48.610
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -564.046075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.046075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.424159 (E_RNA)
where:
Base-Base interactions energy: -407.689
where: short stacking energy: -162.044
Base-Backbone interact. energy: -0.004
local terms energy: -156.732006
where:
bonds (distance) C4'-P energy: -31.112
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -48.947
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -564.618594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.618594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.890818 (E_RNA)
where:
Base-Base interactions energy: -409.827
where: short stacking energy: -155.386
Base-Backbone interact. energy: -0.364
local terms energy: -154.699973
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -26.939
tors. eta vs tors. theta energy: -45.693
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -543.465261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.465261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.806670 (E_RNA)
where:
Base-Base interactions energy: -404.894
where: short stacking energy: -157.665
Base-Backbone interact. energy: -0.013
local terms energy: -139.181793
where:
bonds (distance) C4'-P energy: -21.661
bonds (distance) P-C4' energy: -20.473
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -42.713
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -469.624503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.624503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.614852 (E_RNA)
where:
Base-Base interactions energy: -347.980
where: short stacking energy: -138.866
Base-Backbone interact. energy: -0.485
local terms energy: -125.148984
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -17.658
flat angles C4'-P-C4' energy: -27.198
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -33.070
Dist. restrs. and SS energy: 3.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -471.692479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.692479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.380522 (E_RNA)
where:
Base-Base interactions energy: -335.906
where: short stacking energy: -132.005
Base-Backbone interact. energy: 1.637
local terms energy: -139.111178
where:
bonds (distance) C4'-P energy: -20.276
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -29.049
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -35.098
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -470.761271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.761271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.378898 (E_RNA)
where:
Base-Base interactions energy: -354.757
where: short stacking energy: -141.444
Base-Backbone interact. energy: -1.400
local terms energy: -115.221811
where:
bonds (distance) C4'-P energy: -22.898
bonds (distance) P-C4' energy: -16.190
flat angles C4'-P-C4' energy: -27.129
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -32.161
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -456.878512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.878512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.775160 (E_RNA)
where:
Base-Base interactions energy: -333.558
where: short stacking energy: -125.020
Base-Backbone interact. energy: -0.045
local terms energy: -124.172083
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -22.039
flat angles C4'-P-C4' energy: -22.638
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -36.567
Dist. restrs. and SS energy: 0.897 (S_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: 47
Temperature: 0.900000
Total energy: -573.565865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.565865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.831936 (E_RNA)
where:
Base-Base interactions energy: -410.011
where: short stacking energy: -161.541
Base-Backbone interact. energy: -0.004
local terms energy: -164.040941
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -47.242
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -583.665762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.665762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.092915 (E_RNA)
where:
Base-Base interactions energy: -427.322
where: short stacking energy: -168.618
Base-Backbone interact. energy: -0.050
local terms energy: -156.721311
where:
bonds (distance) C4'-P energy: -18.095
bonds (distance) P-C4' energy: -30.357
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -50.020
Dist. restrs. and SS energy: 0.427 (S_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: 47
Temperature: 1.000000
Total energy: -574.341913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.341913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.720669 (E_RNA)
where:
Base-Base interactions energy: -418.288
where: short stacking energy: -168.357
Base-Backbone interact. energy: -0.003
local terms energy: -156.429209
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -23.296
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -27.286
tors. eta vs tors. theta energy: -48.450
Dist. restrs. and SS energy: 0.379 (S_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: 47
Temperature: 1.050000
Total energy: -570.982640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.982640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.254879 (E_RNA)
where:
Base-Base interactions energy: -412.452
where: short stacking energy: -161.533
Base-Backbone interact. energy: -0.131
local terms energy: -158.671631
where:
bonds (distance) C4'-P energy: -23.880
bonds (distance) P-C4' energy: -32.156
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -24.699
tors. eta vs tors. theta energy: -46.497
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -551.449087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.449087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.906951 (E_RNA)
where:
Base-Base interactions energy: -404.291
where: short stacking energy: -163.429
Base-Backbone interact. energy: -0.028
local terms energy: -147.944316
where:
bonds (distance) C4'-P energy: -14.606
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -20.984
tors. eta vs tors. theta energy: -49.721
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -485.958106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.958106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.532313 (E_RNA)
where:
Base-Base interactions energy: -352.131
where: short stacking energy: -132.118
Base-Backbone interact. energy: 0.704
local terms energy: -144.105039
where:
bonds (distance) C4'-P energy: -28.263
bonds (distance) P-C4' energy: -24.941
flat angles C4'-P-C4' energy: -32.933
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -37.646
Dist. restrs. and SS energy: 9.574 (S_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: -528.747702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.747702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.363652 (E_RNA)
where:
Base-Base interactions energy: -384.598
where: short stacking energy: -149.211
Base-Backbone interact. energy: -0.003
local terms energy: -144.763115
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -31.325
flat angles C4'-P-C4' energy: -23.538
flat angles P-C4'-P energy: -18.403
tors. eta vs tors. theta energy: -42.673
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -472.621409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.621409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.675444 (E_RNA)
where:
Base-Base interactions energy: -352.488
where: short stacking energy: -128.421
Base-Backbone interact. energy: 2.524
local terms energy: -124.711321
where:
bonds (distance) C4'-P energy: -19.069
bonds (distance) P-C4' energy: -25.785
flat angles C4'-P-C4' energy: -24.557
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -35.172
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -459.626683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.626683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.326461 (E_RNA)
where:
Base-Base interactions energy: -330.180
where: short stacking energy: -125.180
Base-Backbone interact. energy: -0.614
local terms energy: -131.532479
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -26.409
flat angles C4'-P-C4' energy: -23.540
flat angles P-C4'-P energy: -18.295
tors. eta vs tors. theta energy: -36.925
Dist. restrs. and SS energy: 2.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -485.870531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.870531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.483952 (E_RNA)
where:
Base-Base interactions energy: -362.180
where: short stacking energy: -142.168
Base-Backbone interact. energy: -0.087
local terms energy: -124.216920
where:
bonds (distance) C4'-P energy: -22.751
bonds (distance) P-C4' energy: -24.145
flat angles C4'-P-C4' energy: -25.766
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -33.251
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -577.540647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.540647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.830062 (E_RNA)
where:
Base-Base interactions energy: -411.743
where: short stacking energy: -161.616
Base-Backbone interact. energy: -0.049
local terms energy: -166.920228
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -31.160
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -29.195
tors. eta vs tors. theta energy: -48.290
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -584.603789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.603789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.707581 (E_RNA)
where:
Base-Base interactions energy: -423.329
where: short stacking energy: -165.841
Base-Backbone interact. energy: -0.281
local terms energy: -161.097444
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -32.133
flat angles C4'-P-C4' energy: -29.805
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -50.343
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -570.553703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.553703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.806788 (E_RNA)
where:
Base-Base interactions energy: -414.162
where: short stacking energy: -164.694
Base-Backbone interact. energy: -0.280
local terms energy: -156.364433
where:
bonds (distance) C4'-P energy: -29.244
bonds (distance) P-C4' energy: -25.782
flat angles C4'-P-C4' energy: -32.233
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -48.861
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: 4, replica: 6
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -571.192052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.192052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.778272 (E_RNA)
where:
Base-Base interactions energy: -413.015
where: short stacking energy: -165.360
Base-Backbone interact. energy: -0.015
local terms energy: -158.748070
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -28.329
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -25.932
tors. eta vs tors. theta energy: -46.384
Dist. restrs. and SS energy: 0.586 (S_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: -546.527767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.527767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.606559 (E_RNA)
where:
Base-Base interactions energy: -397.726
where: short stacking energy: -149.526
Base-Backbone interact. energy: -0.130
local terms energy: -148.750923
where:
bonds (distance) C4'-P energy: -29.241
bonds (distance) P-C4' energy: -23.230
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -45.557
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -490.174451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.174451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.536427 (E_RNA)
where:
Base-Base interactions energy: -358.879
where: short stacking energy: -133.341
Base-Backbone interact. energy: 0.515
local terms energy: -133.172917
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -25.474
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -31.321
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -528.966375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.966375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.276657 (E_RNA)
where:
Base-Base interactions energy: -383.648
where: short stacking energy: -147.573
Base-Backbone interact. energy: -0.161
local terms energy: -145.466924
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -20.829
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -44.248
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -469.981219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.981219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.184257 (E_RNA)
where:
Base-Base interactions energy: -351.147
where: short stacking energy: -126.654
Base-Backbone interact. energy: -0.039
local terms energy: -119.998198
where:
bonds (distance) C4'-P energy: -13.835
bonds (distance) P-C4' energy: -26.815
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -19.185
tors. eta vs tors. theta energy: -29.225
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -456.852304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.852304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.494602 (E_RNA)
where:
Base-Base interactions energy: -335.115
where: short stacking energy: -129.117
Base-Backbone interact. energy: -0.077
local terms energy: -124.189900
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -23.695
flat angles C4'-P-C4' energy: -24.194
flat angles P-C4'-P energy: -19.085
tors. eta vs tors. theta energy: -33.445
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -477.096139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.096139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.306342 (E_RNA)
where:
Base-Base interactions energy: -361.571
where: short stacking energy: -137.766
Base-Backbone interact. energy: 0.638
local terms energy: -116.372832
where:
bonds (distance) C4'-P energy: -12.201
bonds (distance) P-C4' energy: -19.832
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -18.686
tors. eta vs tors. theta energy: -36.045
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -573.462019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.462019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.984644 (E_RNA)
where:
Base-Base interactions energy: -417.900
where: short stacking energy: -162.605
Base-Backbone interact. energy: -0.001
local terms energy: -156.775462
where:
bonds (distance) C4'-P energy: -31.208
bonds (distance) P-C4' energy: -23.547
flat angles C4'-P-C4' energy: -29.434
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -46.436
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -582.934144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.934144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.385941 (E_RNA)
where:
Base-Base interactions energy: -420.543
where: short stacking energy: -168.385
Base-Backbone interact. energy: -0.004
local terms energy: -163.287482
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -26.946
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -25.215
tors. eta vs tors. theta energy: -49.267
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -573.994286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.994286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.152068 (E_RNA)
where:
Base-Base interactions energy: -422.729
where: short stacking energy: -167.941
Base-Backbone interact. energy: -0.003
local terms energy: -151.420097
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -25.512
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -48.580
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: 4, replica: 6
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -562.523079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.523079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.731591 (E_RNA)
where:
Base-Base interactions energy: -413.456
where: short stacking energy: -161.107
Base-Backbone interact. energy: -0.133
local terms energy: -149.142245
where:
bonds (distance) C4'-P energy: -22.154
bonds (distance) P-C4' energy: -25.634
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -23.848
tors. eta vs tors. theta energy: -47.599
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: 5, replica: 2
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -556.256694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.256694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.637421 (E_RNA)
where:
Base-Base interactions energy: -410.857
where: short stacking energy: -160.034
Base-Backbone interact. energy: -0.167
local terms energy: -145.613659
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -22.566
flat angles C4'-P-C4' energy: -31.459
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -45.211
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -534.018854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.018854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.155539 (E_RNA)
where:
Base-Base interactions energy: -383.151
where: short stacking energy: -144.136
Base-Backbone interact. energy: -0.103
local terms energy: -150.900793
where:
bonds (distance) C4'-P energy: -32.022
bonds (distance) P-C4' energy: -29.372
flat angles C4'-P-C4' energy: -27.015
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -42.334
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -481.466921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.466921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.987256 (E_RNA)
where:
Base-Base interactions energy: -352.415
where: short stacking energy: -132.079
Base-Backbone interact. energy: 2.830
local terms energy: -132.402187
where:
bonds (distance) C4'-P energy: -28.296
bonds (distance) P-C4' energy: -22.609
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -17.050
tors. eta vs tors. theta energy: -35.421
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -467.982959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.982959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.715649 (E_RNA)
where:
Base-Base interactions energy: -342.203
where: short stacking energy: -130.089
Base-Backbone interact. energy: -0.124
local terms energy: -126.994069
where:
bonds (distance) C4'-P energy: -22.001
bonds (distance) P-C4' energy: -24.965
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -31.922
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -477.002959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.002959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.831509 (E_RNA)
where:
Base-Base interactions energy: -357.336
where: short stacking energy: -131.599
Base-Backbone interact. energy: -0.220
local terms energy: -120.275910
where:
bonds (distance) C4'-P energy: -18.995
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -19.199
flat angles P-C4'-P energy: -16.578
tors. eta vs tors. theta energy: -35.912
Dist. restrs. and SS energy: 0.829 (S_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: 49
Temperature: 1.350000
Total energy: -454.248498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.248498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.400872 (E_RNA)
where:
Base-Base interactions energy: -334.084
where: short stacking energy: -126.226
Base-Backbone interact. energy: -0.162
local terms energy: -122.154220
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -30.416
flat angles P-C4'-P energy: -18.317
tors. eta vs tors. theta energy: -33.885
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -579.289189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.289189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.626106 (E_RNA)
where:
Base-Base interactions energy: -411.549
where: short stacking energy: -158.354
Base-Backbone interact. energy: -0.006
local terms energy: -168.071062
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -34.637
flat angles C4'-P-C4' energy: -34.808
flat angles P-C4'-P energy: -26.477
tors. eta vs tors. theta energy: -42.267
Dist. restrs. and SS energy: 0.337 (S_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: 50
Temperature: 0.950000
Total energy: -577.450794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.450794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.463630 (E_RNA)
where:
Base-Base interactions energy: -422.698
where: short stacking energy: -162.268
Base-Backbone interact. energy: -0.349
local terms energy: -154.416274
where:
bonds (distance) C4'-P energy: -28.163
bonds (distance) P-C4' energy: -24.975
flat angles C4'-P-C4' energy: -29.531
flat angles P-C4'-P energy: -25.793
tors. eta vs tors. theta energy: -45.955
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -577.003365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.003365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.721145 (E_RNA)
where:
Base-Base interactions energy: -420.622
where: short stacking energy: -168.633
Base-Backbone interact. energy: -0.004
local terms energy: -157.589604
where:
bonds (distance) C4'-P energy: -30.429
bonds (distance) P-C4' energy: -27.928
flat angles C4'-P-C4' energy: -30.084
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -49.001
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -563.503827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.503827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.677579 (E_RNA)
where:
Base-Base interactions energy: -408.491
where: short stacking energy: -157.404
Base-Backbone interact. energy: -0.001
local terms energy: -155.185855
where:
bonds (distance) C4'-P energy: -30.060
bonds (distance) P-C4' energy: -27.938
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -24.557
tors. eta vs tors. theta energy: -42.423
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: 5
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -559.512627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.512627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.970937 (E_RNA)
where:
Base-Base interactions energy: -406.561
where: short stacking energy: -159.953
Base-Backbone interact. energy: -0.086
local terms energy: -153.324770
where:
bonds (distance) C4'-P energy: -21.732
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -30.559
flat angles P-C4'-P energy: -23.362
tors. eta vs tors. theta energy: -49.657
Dist. restrs. and SS energy: 0.458 (S_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: 50
Temperature: 1.150000
Total energy: -552.401799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.401799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.625470 (E_RNA)
where:
Base-Base interactions energy: -407.954
where: short stacking energy: -159.333
Base-Backbone interact. energy: 0.421
local terms energy: -145.092353
where:
bonds (distance) C4'-P energy: -24.195
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -29.050
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -42.926
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -516.517686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.517686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.799860 (E_RNA)
where:
Base-Base interactions energy: -374.418
where: short stacking energy: -134.434
Base-Backbone interact. energy: 2.938
local terms energy: -145.320290
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -24.278
flat angles C4'-P-C4' energy: -31.253
flat angles P-C4'-P energy: -25.235
tors. eta vs tors. theta energy: -39.976
Dist. restrs. and SS energy: 0.282 (S_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: 50
Temperature: 1.250000
Total energy: -469.551576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.551576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.847932 (E_RNA)
where:
Base-Base interactions energy: -357.101
where: short stacking energy: -129.731
Base-Backbone interact. energy: 0.102
local terms energy: -113.849282
where:
bonds (distance) C4'-P energy: -17.839
bonds (distance) P-C4' energy: -21.773
flat angles C4'-P-C4' energy: -28.591
flat angles P-C4'-P energy: -15.966
tors. eta vs tors. theta energy: -29.680
Dist. restrs. and SS energy: 1.296 (S_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: 50
Temperature: 1.300000
Total energy: -491.839148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.839148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.239261 (E_RNA)
where:
Base-Base interactions energy: -372.801
where: short stacking energy: -144.151
Base-Backbone interact. energy: -0.129
local terms energy: -119.308457
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -25.451
flat angles C4'-P-C4' energy: -24.289
flat angles P-C4'-P energy: -9.771
tors. eta vs tors. theta energy: -35.069
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -489.023978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.023978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.527630 (E_RNA)
where:
Base-Base interactions energy: -367.079
where: short stacking energy: -141.860
Base-Backbone interact. energy: -1.352
local terms energy: -121.096987
where:
bonds (distance) C4'-P energy: -19.059
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -25.124
flat angles P-C4'-P energy: -23.739
tors. eta vs tors. theta energy: -33.540
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -567.308669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.308669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.440254 (E_RNA)
where:
Base-Base interactions energy: -412.090
where: short stacking energy: -161.315
Base-Backbone interact. energy: -0.011
local terms energy: -158.070620
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -34.441
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -45.368
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.732 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -579.746434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.746434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.900936 (E_RNA)
where:
Base-Base interactions energy: -417.648
where: short stacking energy: -166.549
Base-Backbone interact. energy: -0.012
local terms energy: -162.240315
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -24.967
tors. eta vs tors. theta energy: -50.882
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: 3, replica: 3
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -574.143698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.143698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.456993 (E_RNA)
where:
Base-Base interactions energy: -417.287
where: short stacking energy: -168.640
Base-Backbone interact. energy: -0.090
local terms energy: -157.079430
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -30.072
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -48.872
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -567.912688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.912688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.503877 (E_RNA)
where:
Base-Base interactions energy: -405.968
where: short stacking energy: -167.777
Base-Backbone interact. energy: -0.024
local terms energy: -162.512020
where:
bonds (distance) C4'-P energy: -30.874
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -49.725
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -565.005512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.005512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.271731 (E_RNA)
where:
Base-Base interactions energy: -413.345
where: short stacking energy: -166.652
Base-Backbone interact. energy: -0.044
local terms energy: -151.881990
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -19.115
flat angles C4'-P-C4' energy: -32.985
flat angles P-C4'-P energy: -26.984
tors. eta vs tors. theta energy: -46.657
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: 6, replica: 2
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -552.539075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.539075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.012179 (E_RNA)
where:
Base-Base interactions energy: -405.683
where: short stacking energy: -157.221
Base-Backbone interact. energy: -0.001
local terms energy: -147.495680
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -23.048
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -47.241
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -492.763588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.763588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.036864 (E_RNA)
where:
Base-Base interactions energy: -361.754
where: short stacking energy: -134.913
Base-Backbone interact. energy: 1.933
local terms energy: -133.215280
where:
bonds (distance) C4'-P energy: -22.233
bonds (distance) P-C4' energy: -26.170
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -34.298
Dist. restrs. and SS energy: 0.273 (S_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: 51
Temperature: 1.250000
Total energy: -494.119945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.119945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.265211 (E_RNA)
where:
Base-Base interactions energy: -356.632
where: short stacking energy: -133.709
Base-Backbone interact. energy: 0.144
local terms energy: -137.776887
where:
bonds (distance) C4'-P energy: -24.275
bonds (distance) P-C4' energy: -31.677
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -36.619
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: 9
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -460.370958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.370958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.741545 (E_RNA)
where:
Base-Base interactions energy: -343.628
where: short stacking energy: -126.934
Base-Backbone interact. energy: -0.102
local terms energy: -118.805146
where:
bonds (distance) C4'-P energy: -19.556
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -34.278
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -447.933675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.933675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.572959 (E_RNA)
where:
Base-Base interactions energy: -317.099
where: short stacking energy: -119.341
Base-Backbone interact. energy: -1.089
local terms energy: -136.385458
where:
bonds (distance) C4'-P energy: -22.955
bonds (distance) P-C4' energy: -32.901
flat angles C4'-P-C4' energy: -26.551
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -34.774
Dist. restrs. and SS energy: 6.639 (S_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: 52
Temperature: 0.900000
Total energy: -589.810660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.810660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.932109 (E_RNA)
where:
Base-Base interactions energy: -427.253
where: short stacking energy: -167.690
Base-Backbone interact. energy: -0.000
local terms energy: -162.713284
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -27.091
tors. eta vs tors. theta energy: -45.829
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -570.331087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.331087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.830241 (E_RNA)
where:
Base-Base interactions energy: -408.914
where: short stacking energy: -166.991
Base-Backbone interact. energy: -0.112
local terms energy: -162.519722
where:
bonds (distance) C4'-P energy: -26.792
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -33.293
flat angles P-C4'-P energy: -23.531
tors. eta vs tors. theta energy: -48.524
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -577.231447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.231447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.252946 (E_RNA)
where:
Base-Base interactions energy: -415.203
where: short stacking energy: -165.655
Base-Backbone interact. energy: -0.001
local terms energy: -162.049437
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -24.666
tors. eta vs tors. theta energy: -48.099
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: 5
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -560.531921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.900266 (E_RNA)
where:
Base-Base interactions energy: -412.876
where: short stacking energy: -161.042
Base-Backbone interact. energy: -0.005
local terms energy: -148.019657
where:
bonds (distance) C4'-P energy: -23.797
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -46.865
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -549.897219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.897219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.170739 (E_RNA)
where:
Base-Base interactions energy: -398.396
where: short stacking energy: -156.891
Base-Backbone interact. energy: -0.153
local terms energy: -151.621882
where:
bonds (distance) C4'-P energy: -27.803
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -47.140
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -551.139280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.139280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.553075 (E_RNA)
where:
Base-Base interactions energy: -405.860
where: short stacking energy: -157.397
Base-Backbone interact. energy: -0.215
local terms energy: -145.477873
where:
bonds (distance) C4'-P energy: -25.180
bonds (distance) P-C4' energy: -22.765
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -19.210
tors. eta vs tors. theta energy: -45.724
Dist. restrs. and SS energy: 0.414 (S_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: 52
Temperature: 1.200000
Total energy: -501.526018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.526018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.863644 (E_RNA)
where:
Base-Base interactions energy: -372.790
where: short stacking energy: -144.599
Base-Backbone interact. energy: -0.056
local terms energy: -129.017600
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -28.125
flat angles P-C4'-P energy: -11.958
tors. eta vs tors. theta energy: -35.671
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -498.405549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.405549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.672280 (E_RNA)
where:
Base-Base interactions energy: -369.499
where: short stacking energy: -139.807
Base-Backbone interact. energy: 0.396
local terms energy: -129.569054
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -18.968
tors. eta vs tors. theta energy: -36.587
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -470.500729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.500729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.530537 (E_RNA)
where:
Base-Base interactions energy: -352.605
where: short stacking energy: -132.445
Base-Backbone interact. energy: 1.895
local terms energy: -122.008704
where:
bonds (distance) C4'-P energy: -20.955
bonds (distance) P-C4' energy: -21.199
flat angles C4'-P-C4' energy: -26.245
flat angles P-C4'-P energy: -20.265
tors. eta vs tors. theta energy: -33.345
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -444.787176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.787176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.963736 (E_RNA)
where:
Base-Base interactions energy: -345.183
where: short stacking energy: -123.447
Base-Backbone interact. energy: 0.145
local terms energy: -102.925278
where:
bonds (distance) C4'-P energy: -14.320
bonds (distance) P-C4' energy: -21.546
flat angles C4'-P-C4' energy: -20.495
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: -29.789
Dist. restrs. and SS energy: 3.177 (S_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: 53
Temperature: 0.900000
Total energy: -595.980950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.980950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.355106 (E_RNA)
where:
Base-Base interactions energy: -425.971
where: short stacking energy: -175.240
Base-Backbone interact. energy: -0.679
local terms energy: -170.197033
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -35.124
flat angles P-C4'-P energy: -28.101
tors. eta vs tors. theta energy: -49.508
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -573.001161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.001161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.233350 (E_RNA)
where:
Base-Base interactions energy: -422.340
where: short stacking energy: -160.174
Base-Backbone interact. energy: -0.000
local terms energy: -151.936302
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -45.951
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -569.432286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.432286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.688104 (E_RNA)
where:
Base-Base interactions energy: -414.544
where: short stacking energy: -166.540
Base-Backbone interact. energy: -0.002
local terms energy: -155.141487
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -28.075
flat angles P-C4'-P energy: -22.370
tors. eta vs tors. theta energy: -49.437
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -571.263774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.263774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.611956 (E_RNA)
where:
Base-Base interactions energy: -405.160
where: short stacking energy: -158.108
Base-Backbone interact. energy: -0.011
local terms energy: -166.441037
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -34.679
flat angles P-C4'-P energy: -24.236
tors. eta vs tors. theta energy: -47.313
Dist. restrs. and SS energy: 0.348 (S_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: -563.241295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.241295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.589198 (E_RNA)
where:
Base-Base interactions energy: -413.024
where: short stacking energy: -159.799
Base-Backbone interact. energy: 0.032
local terms energy: -150.597266
where:
bonds (distance) C4'-P energy: -19.233
bonds (distance) P-C4' energy: -25.907
flat angles C4'-P-C4' energy: -34.481
flat angles P-C4'-P energy: -24.101
tors. eta vs tors. theta energy: -46.875
Dist. restrs. and SS energy: 0.348 (S_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: -546.705141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.705141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.148169 (E_RNA)
where:
Base-Base interactions energy: -399.443
where: short stacking energy: -150.714
Base-Backbone interact. energy: -0.229
local terms energy: -147.476056
where:
bonds (distance) C4'-P energy: -20.755
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -24.749
tors. eta vs tors. theta energy: -43.865
Dist. restrs. and SS energy: 0.443 (S_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: 53
Temperature: 1.200000
Total energy: -509.782880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.782880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.435860 (E_RNA)
where:
Base-Base interactions energy: -375.767
where: short stacking energy: -144.062
Base-Backbone interact. energy: 0.252
local terms energy: -134.920725
where:
bonds (distance) C4'-P energy: -18.702
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -29.958
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -41.666
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -486.722759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.722759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.303776 (E_RNA)
where:
Base-Base interactions energy: -364.058
where: short stacking energy: -134.214
Base-Backbone interact. energy: 4.326
local terms energy: -131.572396
where:
bonds (distance) C4'-P energy: -26.394
bonds (distance) P-C4' energy: -17.355
flat angles C4'-P-C4' energy: -27.758
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -36.001
Dist. restrs. and SS energy: 4.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -479.145824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.145824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.041523 (E_RNA)
where:
Base-Base interactions energy: -348.193
where: short stacking energy: -134.176
Base-Backbone interact. energy: 0.140
local terms energy: -132.125252
where:
bonds (distance) C4'-P energy: -26.531
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -19.291
tors. eta vs tors. theta energy: -33.426
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -448.189451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.189451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.438492 (E_RNA)
where:
Base-Base interactions energy: -333.403
where: short stacking energy: -132.756
Base-Backbone interact. energy: 2.134
local terms energy: -121.169761
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -19.436
flat angles C4'-P-C4' energy: -22.935
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -34.507
Dist. restrs. and SS energy: 4.249 (S_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: -574.005826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.005826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.228909 (E_RNA)
where:
Base-Base interactions energy: -417.920
where: short stacking energy: -162.720
Base-Backbone interact. energy: -0.575
local terms energy: -155.733154
where:
bonds (distance) C4'-P energy: -32.241
bonds (distance) P-C4' energy: -28.933
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -16.833
tors. eta vs tors. theta energy: -49.157
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: 2, replica: 7
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -579.834972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.834972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.134130 (E_RNA)
where:
Base-Base interactions energy: -420.313
where: short stacking energy: -169.552
Base-Backbone interact. energy: -0.011
local terms energy: -159.811050
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -27.395
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -27.434
tors. eta vs tors. theta energy: -48.046
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -571.393165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.393165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.733668 (E_RNA)
where:
Base-Base interactions energy: -423.309
where: short stacking energy: -168.336
Base-Backbone interact. energy: -0.575
local terms energy: -147.850125
where:
bonds (distance) C4'-P energy: -22.199
bonds (distance) P-C4' energy: -24.415
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -45.637
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: 4, replica: 3
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -559.504575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.504575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.814430 (E_RNA)
where:
Base-Base interactions energy: -411.559
where: short stacking energy: -166.025
Base-Backbone interact. energy: -0.006
local terms energy: -148.249828
where:
bonds (distance) C4'-P energy: -23.750
bonds (distance) P-C4' energy: -31.159
flat angles C4'-P-C4' energy: -27.114
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -44.145
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -551.793623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.793623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.167136 (E_RNA)
where:
Base-Base interactions energy: -392.522
where: short stacking energy: -153.061
Base-Backbone interact. energy: -0.050
local terms energy: -159.595024
where:
bonds (distance) C4'-P energy: -29.157
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -26.507
tors. eta vs tors. theta energy: -43.877
Dist. restrs. and SS energy: 0.374 (S_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: -547.391139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.391139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.911783 (E_RNA)
where:
Base-Base interactions energy: -408.920
where: short stacking energy: -155.934
Base-Backbone interact. energy: 0.486
local terms energy: -139.743575
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -20.468
flat angles C4'-P-C4' energy: -25.836
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -47.181
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -510.528990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.528990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.077492 (E_RNA)
where:
Base-Base interactions energy: -376.549
where: short stacking energy: -139.677
Base-Backbone interact. energy: 0.315
local terms energy: -134.843760
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -27.095
flat angles C4'-P-C4' energy: -29.669
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -36.982
Dist. restrs. and SS energy: 0.549 (S_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: 54
Temperature: 1.250000
Total energy: -496.486373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.486373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.881460 (E_RNA)
where:
Base-Base interactions energy: -384.280
where: short stacking energy: -143.686
Base-Backbone interact. energy: 0.078
local terms energy: -112.678979
where:
bonds (distance) C4'-P energy: -24.424
bonds (distance) P-C4' energy: -17.395
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -8.961
tors. eta vs tors. theta energy: -35.739
Dist. restrs. and SS energy: 0.395 (S_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: -471.213982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.213982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.229707 (E_RNA)
where:
Base-Base interactions energy: -345.329
where: short stacking energy: -128.581
Base-Backbone interact. energy: 2.357
local terms energy: -130.320108
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -14.212
tors. eta vs tors. theta energy: -37.655
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -465.962701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.962701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.868652 (E_RNA)
where:
Base-Base interactions energy: -350.379
where: short stacking energy: -137.571
Base-Backbone interact. energy: 0.303
local terms energy: -117.792171
where:
bonds (distance) C4'-P energy: -18.068
bonds (distance) P-C4' energy: -22.520
flat angles C4'-P-C4' energy: -29.217
flat angles P-C4'-P energy: -15.009
tors. eta vs tors. theta energy: -32.977
Dist. restrs. and SS energy: 1.906 (S_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: -591.762863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.762863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.919649 (E_RNA)
where:
Base-Base interactions energy: -432.115
where: short stacking energy: -168.112
Base-Backbone interact. energy: -0.000
local terms energy: -159.937600
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -29.832
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -50.847
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -591.101170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.101170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.135293 (E_RNA)
where:
Base-Base interactions energy: -418.867
where: short stacking energy: -166.156
Base-Backbone interact. energy: -0.003
local terms energy: -172.264894
where:
bonds (distance) C4'-P energy: -32.071
bonds (distance) P-C4' energy: -33.630
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -50.301
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: 5
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -575.139284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.139284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.454435 (E_RNA)
where:
Base-Base interactions energy: -412.550
where: short stacking energy: -163.466
Base-Backbone interact. energy: -0.002
local terms energy: -162.902545
where:
bonds (distance) C4'-P energy: -29.568
bonds (distance) P-C4' energy: -29.173
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -49.076
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -571.168317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.168317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.383970 (E_RNA)
where:
Base-Base interactions energy: -421.691
where: short stacking energy: -168.345
Base-Backbone interact. energy: -0.231
local terms energy: -149.461506
where:
bonds (distance) C4'-P energy: -21.512
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -20.573
tors. eta vs tors. theta energy: -52.081
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: 5, replica: 3
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -549.191854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.191854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.349470 (E_RNA)
where:
Base-Base interactions energy: -400.348
where: short stacking energy: -160.914
Base-Backbone interact. energy: -0.205
local terms energy: -148.796263
where:
bonds (distance) C4'-P energy: -25.333
bonds (distance) P-C4' energy: -28.525
flat angles C4'-P-C4' energy: -26.129
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -46.280
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: 6, replica: 2
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -548.353773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.353773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.614900 (E_RNA)
where:
Base-Base interactions energy: -405.773
where: short stacking energy: -152.474
Base-Backbone interact. energy: 0.023
local terms energy: -145.069756
where:
bonds (distance) C4'-P energy: -25.459
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -44.000
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -487.479858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.479858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.866011 (E_RNA)
where:
Base-Base interactions energy: -355.788
where: short stacking energy: -134.090
Base-Backbone interact. energy: 0.714
local terms energy: -132.791912
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -24.670
flat angles C4'-P-C4' energy: -27.556
flat angles P-C4'-P energy: -16.270
tors. eta vs tors. theta energy: -40.466
Dist. restrs. and SS energy: 0.386 (S_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: -484.483920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.483920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.578308 (E_RNA)
where:
Base-Base interactions energy: -362.895
where: short stacking energy: -132.699
Base-Backbone interact. energy: 1.040
local terms energy: -126.284900
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -16.339
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -18.407
tors. eta vs tors. theta energy: -35.500
Dist. restrs. and SS energy: 3.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -492.311059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.311059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.764676 (E_RNA)
where:
Base-Base interactions energy: -371.526
where: short stacking energy: -139.024
Base-Backbone interact. energy: 3.540
local terms energy: -124.778564
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -13.824
flat angles C4'-P-C4' energy: -28.101
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -36.480
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: 10, replica: 9
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -452.265851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.265851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.582025 (E_RNA)
where:
Base-Base interactions energy: -342.163
where: short stacking energy: -128.880
Base-Backbone interact. energy: 2.038
local terms energy: -113.456709
where:
bonds (distance) C4'-P energy: -14.365
bonds (distance) P-C4' energy: -19.190
flat angles C4'-P-C4' energy: -24.189
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -33.652
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -588.574335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.574335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.257034 (E_RNA)
where:
Base-Base interactions energy: -422.315
where: short stacking energy: -167.721
Base-Backbone interact. energy: 0.066
local terms energy: -167.191154
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -30.737
flat angles C4'-P-C4' energy: -33.341
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -49.495
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -579.380896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.380896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.700396 (E_RNA)
where:
Base-Base interactions energy: -412.715
where: short stacking energy: -157.034
Base-Backbone interact. energy: -0.012
local terms energy: -166.974341
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -35.359
flat angles P-C4'-P energy: -26.054
tors. eta vs tors. theta energy: -47.640
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -565.368148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.368148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.501648 (E_RNA)
where:
Base-Base interactions energy: -412.906
where: short stacking energy: -164.316
Base-Backbone interact. energy: -0.281
local terms energy: -152.315050
where:
bonds (distance) C4'-P energy: -28.119
bonds (distance) P-C4' energy: -25.770
flat angles C4'-P-C4' energy: -32.114
flat angles P-C4'-P energy: -19.154
tors. eta vs tors. theta energy: -47.159
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: 4, replica: 5
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -566.854039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.854039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.913636 (E_RNA)
where:
Base-Base interactions energy: -415.141
where: short stacking energy: -163.232
Base-Backbone interact. energy: -0.001
local terms energy: -155.434443
where:
bonds (distance) C4'-P energy: -23.086
bonds (distance) P-C4' energy: -27.598
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -49.230
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.663 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -541.209749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.209749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.558223 (E_RNA)
where:
Base-Base interactions energy: -406.192
where: short stacking energy: -154.378
Base-Backbone interact. energy: -0.035
local terms energy: -136.545599
where:
bonds (distance) C4'-P energy: -16.616
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -42.234
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -548.354016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.354016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.875135 (E_RNA)
where:
Base-Base interactions energy: -404.690
where: short stacking energy: -160.006
Base-Backbone interact. energy: -0.285
local terms energy: -143.900776
where:
bonds (distance) C4'-P energy: -27.655
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -27.714
flat angles P-C4'-P energy: -15.950
tors. eta vs tors. theta energy: -46.074
Dist. restrs. and SS energy: 0.521 (S_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: -492.446544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.446544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.274104 (E_RNA)
where:
Base-Base interactions energy: -355.956
where: short stacking energy: -135.342
Base-Backbone interact. energy: 1.529
local terms energy: -138.847074
where:
bonds (distance) C4'-P energy: -27.624
bonds (distance) P-C4' energy: -26.486
flat angles C4'-P-C4' energy: -26.944
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -35.480
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -482.861947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.861947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.081149 (E_RNA)
where:
Base-Base interactions energy: -362.207
where: short stacking energy: -135.672
Base-Backbone interact. energy: -1.060
local terms energy: -119.813576
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -21.963
flat angles C4'-P-C4' energy: -28.910
flat angles P-C4'-P energy: -18.146
tors. eta vs tors. theta energy: -36.853
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -458.743437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.743437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.250867 (E_RNA)
where:
Base-Base interactions energy: -349.235
where: short stacking energy: -130.384
Base-Backbone interact. energy: -0.713
local terms energy: -109.987244
where:
bonds (distance) C4'-P energy: -21.981
bonds (distance) P-C4' energy: -17.958
flat angles C4'-P-C4' energy: -25.929
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -27.341
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -473.765366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.765366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.210024 (E_RNA)
where:
Base-Base interactions energy: -343.923
where: short stacking energy: -132.811
Base-Backbone interact. energy: 0.779
local terms energy: -131.065386
where:
bonds (distance) C4'-P energy: -24.999
bonds (distance) P-C4' energy: -19.856
flat angles C4'-P-C4' energy: -29.050
flat angles P-C4'-P energy: -19.274
tors. eta vs tors. theta energy: -37.886
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -581.605541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.605541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.968219 (E_RNA)
where:
Base-Base interactions energy: -417.471
where: short stacking energy: -167.085
Base-Backbone interact. energy: -0.003
local terms energy: -164.494323
where:
bonds (distance) C4'-P energy: -29.514
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -49.948
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -576.946193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.946193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.475425 (E_RNA)
where:
Base-Base interactions energy: -415.927
where: short stacking energy: -161.633
Base-Backbone interact. energy: -0.253
local terms energy: -161.295304
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -32.344
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -25.854
tors. eta vs tors. theta energy: -47.875
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -571.326321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.326321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.535846 (E_RNA)
where:
Base-Base interactions energy: -415.329
where: short stacking energy: -171.239
Base-Backbone interact. energy: -0.252
local terms energy: -155.955561
where:
bonds (distance) C4'-P energy: -22.471
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -34.016
flat angles P-C4'-P energy: -23.095
tors. eta vs tors. theta energy: -49.074
Dist. restrs. and SS energy: 0.210 (S_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: 57
Temperature: 1.050000
Total energy: -569.116561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.116561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.402327 (E_RNA)
where:
Base-Base interactions energy: -414.845
where: short stacking energy: -164.040
Base-Backbone interact. energy: -0.113
local terms energy: -154.455224
where:
bonds (distance) C4'-P energy: -29.577
bonds (distance) P-C4' energy: -30.494
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -18.850
tors. eta vs tors. theta energy: -42.840
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -551.431435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.431435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.891037 (E_RNA)
where:
Base-Base interactions energy: -405.325
where: short stacking energy: -161.719
Base-Backbone interact. energy: -0.002
local terms energy: -147.252750
where:
bonds (distance) C4'-P energy: -23.489
bonds (distance) P-C4' energy: -26.686
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -48.171
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -487.284622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.284622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.744198 (E_RNA)
where:
Base-Base interactions energy: -352.987
where: short stacking energy: -131.257
Base-Backbone interact. energy: 3.539
local terms energy: -139.295455
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -24.308
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -36.468
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -550.755196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.755196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.129391 (E_RNA)
where:
Base-Base interactions energy: -407.963
where: short stacking energy: -166.954
Base-Backbone interact. energy: -0.001
local terms energy: -143.165414
where:
bonds (distance) C4'-P energy: -20.240
bonds (distance) P-C4' energy: -24.155
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -44.643
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -457.791893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.791893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.752915 (E_RNA)
where:
Base-Base interactions energy: -334.710
where: short stacking energy: -113.222
Base-Backbone interact. energy: 0.952
local terms energy: -124.995001
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -24.528
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -31.739
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -473.957331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.957331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.814198 (E_RNA)
where:
Base-Base interactions energy: -362.351
where: short stacking energy: -136.547
Base-Backbone interact. energy: -0.902
local terms energy: -111.560663
where:
bonds (distance) C4'-P energy: -16.401
bonds (distance) P-C4' energy: -15.003
flat angles C4'-P-C4' energy: -25.274
flat angles P-C4'-P energy: -16.167
tors. eta vs tors. theta energy: -38.715
Dist. restrs. and SS energy: 0.857 (S_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: 57
Temperature: 1.350000
Total energy: -476.610035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.610035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.228544 (E_RNA)
where:
Base-Base interactions energy: -360.481
where: short stacking energy: -130.061
Base-Backbone interact. energy: 1.236
local terms energy: -117.982608
where:
bonds (distance) C4'-P energy: -21.391
bonds (distance) P-C4' energy: -23.833
flat angles C4'-P-C4' energy: -19.232
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -35.029
Dist. restrs. and SS energy: 0.619 (S_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: 58
Temperature: 0.900000
Total energy: -582.075892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.075892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.484697 (E_RNA)
where:
Base-Base interactions energy: -416.443
where: short stacking energy: -164.579
Base-Backbone interact. energy: 1.993
local terms energy: -168.034041
where:
bonds (distance) C4'-P energy: -27.844
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -35.442
flat angles P-C4'-P energy: -25.883
tors. eta vs tors. theta energy: -48.412
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -580.654827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.654827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.911364 (E_RNA)
where:
Base-Base interactions energy: -415.192
where: short stacking energy: -164.955
Base-Backbone interact. energy: -0.000
local terms energy: -165.718436
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -33.141
flat angles C4'-P-C4' energy: -32.527
flat angles P-C4'-P energy: -24.004
tors. eta vs tors. theta energy: -46.914
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: 3, replica: 7
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -578.239200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.239200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.351760 (E_RNA)
where:
Base-Base interactions energy: -412.235
where: short stacking energy: -156.800
Base-Backbone interact. energy: -0.000
local terms energy: -166.117027
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -34.888
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -45.432
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: 5
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -572.970746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.970746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.256582 (E_RNA)
where:
Base-Base interactions energy: -417.970
where: short stacking energy: -162.102
Base-Backbone interact. energy: -0.132
local terms energy: -155.154899
where:
bonds (distance) C4'-P energy: -22.007
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -33.925
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -46.351
Dist. restrs. and SS energy: 0.286 (S_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: 58
Temperature: 1.100000
Total energy: -506.879280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.879280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.062874 (E_RNA)
where:
Base-Base interactions energy: -383.996
where: short stacking energy: -144.083
Base-Backbone interact. energy: 3.851
local terms energy: -128.061582
where:
bonds (distance) C4'-P energy: -21.453
bonds (distance) P-C4' energy: -18.443
flat angles C4'-P-C4' energy: -24.639
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -39.539
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -549.339388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.339388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.423071 (E_RNA)
where:
Base-Base interactions energy: -395.199
where: short stacking energy: -153.259
Base-Backbone interact. energy: -0.022
local terms energy: -156.470212
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -30.480
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -49.288
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -540.760927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.760927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.924483 (E_RNA)
where:
Base-Base interactions energy: -390.908
where: short stacking energy: -152.386
Base-Backbone interact. energy: -0.101
local terms energy: -149.915586
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -44.373
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -469.674484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.674484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.763868 (E_RNA)
where:
Base-Base interactions energy: -342.136
where: short stacking energy: -128.835
Base-Backbone interact. energy: 0.739
local terms energy: -130.367423
where:
bonds (distance) C4'-P energy: -23.055
bonds (distance) P-C4' energy: -32.623
flat angles C4'-P-C4' energy: -24.001
flat angles P-C4'-P energy: -17.700
tors. eta vs tors. theta energy: -32.987
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -492.463566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.463566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.902907 (E_RNA)
where:
Base-Base interactions energy: -368.253
where: short stacking energy: -141.802
Base-Backbone interact. energy: -0.024
local terms energy: -124.626581
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -15.330
flat angles C4'-P-C4' energy: -28.862
flat angles P-C4'-P energy: -18.424
tors. eta vs tors. theta energy: -36.820
Dist. restrs. and SS energy: 0.439 (S_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: -468.020806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.020806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.978626 (E_RNA)
where:
Base-Base interactions energy: -347.737
where: short stacking energy: -126.096
Base-Backbone interact. energy: 0.751
local terms energy: -123.021169
where:
bonds (distance) C4'-P energy: -21.251
bonds (distance) P-C4' energy: -23.503
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -31.729
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -592.364365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.364365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.542010 (E_RNA)
where:
Base-Base interactions energy: -428.245
where: short stacking energy: -173.643
Base-Backbone interact. energy: -0.001
local terms energy: -164.296574
where:
bonds (distance) C4'-P energy: -29.624
bonds (distance) P-C4' energy: -21.888
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -28.179
tors. eta vs tors. theta energy: -50.865
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -579.586862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.586862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.778687 (E_RNA)
where:
Base-Base interactions energy: -425.041
where: short stacking energy: -165.957
Base-Backbone interact. energy: -0.006
local terms energy: -154.731250
where:
bonds (distance) C4'-P energy: -30.424
bonds (distance) P-C4' energy: -21.834
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -46.374
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -585.146462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.146462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.265099 (E_RNA)
where:
Base-Base interactions energy: -428.323
where: short stacking energy: -172.029
Base-Backbone interact. energy: -0.123
local terms energy: -156.819067
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -34.899
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -45.298
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -566.367350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.367350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.706780 (E_RNA)
where:
Base-Base interactions energy: -413.770
where: short stacking energy: -164.977
Base-Backbone interact. energy: -0.002
local terms energy: -153.258708
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -26.649
flat angles C4'-P-C4' energy: -31.015
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -46.456
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -506.132655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.132655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.420937 (E_RNA)
where:
Base-Base interactions energy: -383.483
where: short stacking energy: -133.774
Base-Backbone interact. energy: 0.072
local terms energy: -123.009437
where:
bonds (distance) C4'-P energy: -19.134
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -33.402
Dist. restrs. and SS energy: 0.288 (S_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: -555.372397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.372397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.743961 (E_RNA)
where:
Base-Base interactions energy: -402.861
where: short stacking energy: -159.421
Base-Backbone interact. energy: -0.005
local terms energy: -153.152026
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -23.443
flat angles C4'-P-C4' energy: -35.273
flat angles P-C4'-P energy: -24.305
tors. eta vs tors. theta energy: -48.450
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -548.295937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.295937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.514226 (E_RNA)
where:
Base-Base interactions energy: -414.466
where: short stacking energy: -162.349
Base-Backbone interact. energy: -0.001
local terms energy: -134.047687
where:
bonds (distance) C4'-P energy: -14.067
bonds (distance) P-C4' energy: -24.353
flat angles C4'-P-C4' energy: -28.711
flat angles P-C4'-P energy: -21.562
tors. eta vs tors. theta energy: -45.355
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: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -490.669416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.669416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.858628 (E_RNA)
where:
Base-Base interactions energy: -373.414
where: short stacking energy: -141.305
Base-Backbone interact. energy: -0.068
local terms energy: -118.376355
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -22.797
flat angles C4'-P-C4' energy: -24.484
flat angles P-C4'-P energy: -15.177
tors. eta vs tors. theta energy: -32.804
Dist. restrs. and SS energy: 1.189 (S_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: 59
Temperature: 1.300000
Total energy: -461.742439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.742439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.964707 (E_RNA)
where:
Base-Base interactions energy: -352.412
where: short stacking energy: -135.832
Base-Backbone interact. energy: 1.960
local terms energy: -112.512694
where:
bonds (distance) C4'-P energy: -20.801
bonds (distance) P-C4' energy: -14.782
flat angles C4'-P-C4' energy: -29.485
flat angles P-C4'-P energy: -11.309
tors. eta vs tors. theta energy: -36.136
Dist. restrs. and SS energy: 1.222 (S_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: -465.991930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.991930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.530092 (E_RNA)
where:
Base-Base interactions energy: -342.499
where: short stacking energy: -116.777
Base-Backbone interact. energy: 0.779
local terms energy: -124.809184
where:
bonds (distance) C4'-P energy: -28.970
bonds (distance) P-C4' energy: -15.805
flat angles C4'-P-C4' energy: -26.746
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -29.682
Dist. restrs. and SS energy: 0.538 (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: 7
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -593.726479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.726479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.973150 (E_RNA)
where:
Base-Base interactions energy: -432.573
where: short stacking energy: -172.085
Base-Backbone interact. energy: -0.292
local terms energy: -161.107420
where:
bonds (distance) C4'-P energy: -20.712
bonds (distance) P-C4' energy: -29.778
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -27.451
tors. eta vs tors. theta energy: -49.679
Dist. restrs. and SS energy: 0.247 (S_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: 60
Temperature: 0.950000
Total energy: -573.821228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.821228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.055436 (E_RNA)
where:
Base-Base interactions energy: -417.575
where: short stacking energy: -160.073
Base-Backbone interact. energy: -0.061
local terms energy: -156.770709
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -29.663
flat angles C4'-P-C4' energy: -28.219
flat angles P-C4'-P energy: -26.817
tors. eta vs tors. theta energy: -45.614
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -574.479231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.479231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.531249 (E_RNA)
where:
Base-Base interactions energy: -422.798
where: short stacking energy: -167.744
Base-Backbone interact. energy: -0.000
local terms energy: -152.885186
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -26.618
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -24.791
tors. eta vs tors. theta energy: -45.903
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -565.409655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.409655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.732041 (E_RNA)
where:
Base-Base interactions energy: -415.164
where: short stacking energy: -160.573
Base-Backbone interact. energy: -0.001
local terms energy: -150.566784
where:
bonds (distance) C4'-P energy: -21.686
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -27.623
tors. eta vs tors. theta energy: -46.816
Dist. restrs. and SS energy: 0.322 (S_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: -558.161003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.161003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.553559 (E_RNA)
where:
Base-Base interactions energy: -395.121
where: short stacking energy: -157.374
Base-Backbone interact. energy: -0.003
local terms energy: -164.363868
where:
bonds (distance) C4'-P energy: -28.184
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -34.288
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -47.637
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -504.407733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.407733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.828127 (E_RNA)
where:
Base-Base interactions energy: -374.404
where: short stacking energy: -144.193
Base-Backbone interact. energy: -0.066
local terms energy: -134.358340
where:
bonds (distance) C4'-P energy: -22.803
bonds (distance) P-C4' energy: -25.817
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -19.740
tors. eta vs tors. theta energy: -34.747
Dist. restrs. and SS energy: 4.420 (S_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: 60
Temperature: 1.200000
Total energy: -501.066478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.066478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.630233 (E_RNA)
where:
Base-Base interactions energy: -369.058
where: short stacking energy: -143.290
Base-Backbone interact. energy: -0.131
local terms energy: -132.469330
where:
bonds (distance) C4'-P energy: -26.546
bonds (distance) P-C4' energy: -31.539
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -9.985
tors. eta vs tors. theta energy: -35.029
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -527.034666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.034666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.532300 (E_RNA)
where:
Base-Base interactions energy: -391.346
where: short stacking energy: -155.553
Base-Backbone interact. energy: -0.041
local terms energy: -136.145441
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -28.272
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -9.727
tors. eta vs tors. theta energy: -44.202
Dist. restrs. and SS energy: 0.498 (S_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: -462.374849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.374849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.182964 (E_RNA)
where:
Base-Base interactions energy: -348.855
where: short stacking energy: -118.360
Base-Backbone interact. energy: 2.909
local terms energy: -117.236924
where:
bonds (distance) C4'-P energy: -17.599
bonds (distance) P-C4' energy: -27.552
flat angles C4'-P-C4' energy: -22.945
flat angles P-C4'-P energy: -15.683
tors. eta vs tors. theta energy: -33.458
Dist. restrs. and SS energy: 0.808 (S_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: 60
Temperature: 1.350000
Total energy: -459.427446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.427446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.038605 (E_RNA)
where:
Base-Base interactions energy: -351.946
where: short stacking energy: -128.066
Base-Backbone interact. energy: -0.500
local terms energy: -111.097679
where:
bonds (distance) C4'-P energy: -20.398
bonds (distance) P-C4' energy: -14.281
flat angles C4'-P-C4' energy: -27.181
flat angles P-C4'-P energy: -14.578
tors. eta vs tors. theta energy: -34.659
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -591.269098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.269098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.684715 (E_RNA)
where:
Base-Base interactions energy: -429.961
where: short stacking energy: -168.896
Base-Backbone interact. energy: -0.256
local terms energy: -161.467706
where:
bonds (distance) C4'-P energy: -24.066
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -34.358
flat angles P-C4'-P energy: -25.418
tors. eta vs tors. theta energy: -48.764
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: 2, replica: 5
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -581.446156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.446156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.669670 (E_RNA)
where:
Base-Base interactions energy: -415.391
where: short stacking energy: -162.689
Base-Backbone interact. energy: -0.242
local terms energy: -166.508469
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -31.791
flat angles C4'-P-C4' energy: -33.026
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -49.848
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -571.813296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.813296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.267504 (E_RNA)
where:
Base-Base interactions energy: -411.878
where: short stacking energy: -163.165
Base-Backbone interact. energy: -0.003
local terms energy: -161.001732
where:
bonds (distance) C4'-P energy: -27.115
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -33.565
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -48.198
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -570.484773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.484773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.608913 (E_RNA)
where:
Base-Base interactions energy: -422.548
where: short stacking energy: -165.655
Base-Backbone interact. energy: -0.002
local terms energy: -148.059652
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -25.033
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -17.942
tors. eta vs tors. theta energy: -47.811
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: 5, replica: 2
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -560.478189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.478189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.661162 (E_RNA)
where:
Base-Base interactions energy: -417.612
where: short stacking energy: -163.533
Base-Backbone interact. energy: -0.421
local terms energy: -142.627591
where:
bonds (distance) C4'-P energy: -17.305
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -31.135
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -47.646
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -499.101885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.101885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.740190 (E_RNA)
where:
Base-Base interactions energy: -367.404
where: short stacking energy: -139.031
Base-Backbone interact. energy: 0.878
local terms energy: -133.214476
where:
bonds (distance) C4'-P energy: -30.243
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -26.204
flat angles P-C4'-P energy: -15.492
tors. eta vs tors. theta energy: -33.692
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -490.796816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.796816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.245215 (E_RNA)
where:
Base-Base interactions energy: -367.014
where: short stacking energy: -140.053
Base-Backbone interact. energy: 1.325
local terms energy: -125.556516
where:
bonds (distance) C4'-P energy: -17.614
bonds (distance) P-C4' energy: -21.178
flat angles C4'-P-C4' energy: -26.760
flat angles P-C4'-P energy: -23.413
tors. eta vs tors. theta energy: -36.591
Dist. restrs. and SS energy: 0.448 (S_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: 61
Temperature: 1.250000
Total energy: -532.381918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.381918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.685113 (E_RNA)
where:
Base-Base interactions energy: -384.136
where: short stacking energy: -141.100
Base-Backbone interact. energy: 1.693
local terms energy: -150.242773
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -41.184
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -466.196844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.196844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.610554 (E_RNA)
where:
Base-Base interactions energy: -356.282
where: short stacking energy: -135.738
Base-Backbone interact. energy: 1.081
local terms energy: -112.409889
where:
bonds (distance) C4'-P energy: -24.702
bonds (distance) P-C4' energy: -15.950
flat angles C4'-P-C4' energy: -20.858
flat angles P-C4'-P energy: -19.202
tors. eta vs tors. theta energy: -31.697
Dist. restrs. and SS energy: 1.414 (S_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: 61
Temperature: 1.350000
Total energy: -464.809848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.809848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.393677 (E_RNA)
where:
Base-Base interactions energy: -349.577
where: short stacking energy: -131.412
Base-Backbone interact. energy: 0.839
local terms energy: -118.199051
where:
bonds (distance) C4'-P energy: -16.779
bonds (distance) P-C4' energy: -26.832
flat angles C4'-P-C4' energy: -23.919
flat angles P-C4'-P energy: -19.051
tors. eta vs tors. theta energy: -31.618
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -588.453813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.453813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.512491 (E_RNA)
where:
Base-Base interactions energy: -427.138
where: short stacking energy: -164.150
Base-Backbone interact. energy: -0.000
local terms energy: -161.374616
where:
bonds (distance) C4'-P energy: -27.415
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -31.853
flat angles P-C4'-P energy: -27.636
tors. eta vs tors. theta energy: -49.591
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -580.277392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.277392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.340396 (E_RNA)
where:
Base-Base interactions energy: -418.362
where: short stacking energy: -167.431
Base-Backbone interact. energy: -0.001
local terms energy: -162.916041
where:
bonds (distance) C4'-P energy: -28.687
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -25.725
tors. eta vs tors. theta energy: -46.122
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -566.976060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.976060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.419018 (E_RNA)
where:
Base-Base interactions energy: -414.351
where: short stacking energy: -155.192
Base-Backbone interact. energy: 0.439
local terms energy: -153.594611
where:
bonds (distance) C4'-P energy: -26.730
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -25.977
tors. eta vs tors. theta energy: -43.991
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -565.186555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.186555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.607562 (E_RNA)
where:
Base-Base interactions energy: -409.640
where: short stacking energy: -160.875
Base-Backbone interact. energy: -0.165
local terms energy: -155.802566
where:
bonds (distance) C4'-P energy: -30.168
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -30.785
flat angles P-C4'-P energy: -18.478
tors. eta vs tors. theta energy: -48.036
Dist. restrs. and SS energy: 0.421 (S_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: -564.216302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.216302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.635405 (E_RNA)
where:
Base-Base interactions energy: -416.199
where: short stacking energy: -162.040
Base-Backbone interact. energy: -0.194
local terms energy: -148.242878
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -20.640
flat angles C4'-P-C4' energy: -34.236
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -45.027
Dist. restrs. and SS energy: 0.419 (S_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: 62
Temperature: 1.150000
Total energy: -500.441362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.441362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.131521 (E_RNA)
where:
Base-Base interactions energy: -360.228
where: short stacking energy: -139.625
Base-Backbone interact. energy: -0.113
local terms energy: -140.791097
where:
bonds (distance) C4'-P energy: -22.994
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -36.566
Dist. restrs. and SS energy: 0.690 (S_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: 62
Temperature: 1.200000
Total energy: -548.758518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.758518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.017659 (E_RNA)
where:
Base-Base interactions energy: -410.033
where: short stacking energy: -159.623
Base-Backbone interact. energy: -0.013
local terms energy: -138.972086
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -22.233
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -16.138
tors. eta vs tors. theta energy: -48.962
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -477.922373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.922373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.683482 (E_RNA)
where:
Base-Base interactions energy: -354.719
where: short stacking energy: -133.340
Base-Backbone interact. energy: -0.524
local terms energy: -123.440373
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -21.707
flat angles C4'-P-C4' energy: -26.738
flat angles P-C4'-P energy: -17.742
tors. eta vs tors. theta energy: -32.244
Dist. restrs. and SS energy: 0.761 (S_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: 62
Temperature: 1.300000
Total energy: -468.873824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.873824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.669000 (E_RNA)
where:
Base-Base interactions energy: -353.070
where: short stacking energy: -126.197
Base-Backbone interact. energy: 0.665
local terms energy: -117.273274
where:
bonds (distance) C4'-P energy: -22.021
bonds (distance) P-C4' energy: -22.624
flat angles C4'-P-C4' energy: -26.211
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -28.864
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -419.578033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.578033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.378771 (E_RNA)
where:
Base-Base interactions energy: -319.273
where: short stacking energy: -118.979
Base-Backbone interact. energy: 0.752
local terms energy: -103.858172
where:
bonds (distance) C4'-P energy: -21.474
bonds (distance) P-C4' energy: -21.750
flat angles C4'-P-C4' energy: -17.798
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -26.624
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -582.638687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.638687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.121074 (E_RNA)
where:
Base-Base interactions energy: -423.459
where: short stacking energy: -165.613
Base-Backbone interact. energy: -0.295
local terms energy: -159.366734
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -48.129
Dist. restrs. and SS energy: 0.482 (S_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: 63
Temperature: 0.950000
Total energy: -588.612615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.612615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.960744 (E_RNA)
where:
Base-Base interactions energy: -419.745
where: short stacking energy: -164.132
Base-Backbone interact. energy: -0.001
local terms energy: -170.966603
where:
bonds (distance) C4'-P energy: -31.766
bonds (distance) P-C4' energy: -30.829
flat angles C4'-P-C4' energy: -33.050
flat angles P-C4'-P energy: -26.056
tors. eta vs tors. theta energy: -49.266
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -574.135545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.135545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.109445 (E_RNA)
where:
Base-Base interactions energy: -408.311
where: short stacking energy: -161.822
Base-Backbone interact. energy: -0.005
local terms energy: -166.793025
where:
bonds (distance) C4'-P energy: -32.674
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -49.144
Dist. restrs. and SS energy: 0.974 (S_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: 63
Temperature: 1.050000
Total energy: -566.537304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.537304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.027036 (E_RNA)
where:
Base-Base interactions energy: -410.238
where: short stacking energy: -162.310
Base-Backbone interact. energy: -0.011
local terms energy: -156.778147
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -26.711
flat angles C4'-P-C4' energy: -33.305
flat angles P-C4'-P energy: -24.194
tors. eta vs tors. theta energy: -47.389
Dist. restrs. and SS energy: 0.490 (S_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: 63
Temperature: 1.100000
Total energy: -566.758251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.758251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.841314 (E_RNA)
where:
Base-Base interactions energy: -423.984
where: short stacking energy: -164.480
Base-Backbone interact. energy: -0.001
local terms energy: -143.635465
where:
bonds (distance) C4'-P energy: -17.637
bonds (distance) P-C4' energy: -24.114
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -49.507
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -562.894524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.894524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.021039 (E_RNA)
where:
Base-Base interactions energy: -407.488
where: short stacking energy: -155.912
Base-Backbone interact. energy: -0.014
local terms energy: -155.900927
where:
bonds (distance) C4'-P energy: -25.022
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -29.952
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -43.644
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -481.048553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.048553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.322715 (E_RNA)
where:
Base-Base interactions energy: -356.290
where: short stacking energy: -127.213
Base-Backbone interact. energy: -0.122
local terms energy: -126.911149
where:
bonds (distance) C4'-P energy: -22.632
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -24.189
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -35.391
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -470.767632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.767632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.819319 (E_RNA)
where:
Base-Base interactions energy: -343.311
where: short stacking energy: -123.289
Base-Backbone interact. energy: -1.336
local terms energy: -129.452028
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -20.683
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -30.441
Dist. restrs. and SS energy: 3.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -461.206596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.206596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.892586 (E_RNA)
where:
Base-Base interactions energy: -333.057
where: short stacking energy: -120.790
Base-Backbone interact. energy: 1.049
local terms energy: -130.884913
where:
bonds (distance) C4'-P energy: -19.967
bonds (distance) P-C4' energy: -29.218
flat angles C4'-P-C4' energy: -26.069
flat angles P-C4'-P energy: -23.222
tors. eta vs tors. theta energy: -32.409
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -452.434273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.434273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.658925 (E_RNA)
where:
Base-Base interactions energy: -345.081
where: short stacking energy: -123.405
Base-Backbone interact. energy: 2.930
local terms energy: -111.702676
where:
bonds (distance) C4'-P energy: -13.268
bonds (distance) P-C4' energy: -16.347
flat angles C4'-P-C4' energy: -28.693
flat angles P-C4'-P energy: -21.821
tors. eta vs tors. theta energy: -31.573
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -597.127702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.127702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.457473 (E_RNA)
where:
Base-Base interactions energy: -434.433
where: short stacking energy: -172.063
Base-Backbone interact. energy: -0.017
local terms energy: -163.007602
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -30.604
flat angles C4'-P-C4' energy: -33.341
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -47.859
Dist. restrs. and SS energy: 0.330 (S_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: -593.775080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.775080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.360009 (E_RNA)
where:
Base-Base interactions energy: -417.121
where: short stacking energy: -174.537
Base-Backbone interact. energy: -0.546
local terms energy: -176.693030
where:
bonds (distance) C4'-P energy: -31.487
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -37.089
flat angles P-C4'-P energy: -25.009
tors. eta vs tors. theta energy: -52.133
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -572.673145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.673145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.838740 (E_RNA)
where:
Base-Base interactions energy: -413.208
where: short stacking energy: -160.004
Base-Backbone interact. energy: -0.295
local terms energy: -159.335751
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -47.456
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: 6
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -566.872865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.872865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.012002 (E_RNA)
where:
Base-Base interactions energy: -416.590
where: short stacking energy: -162.102
Base-Backbone interact. energy: -0.022
local terms energy: -150.399841
where:
bonds (distance) C4'-P energy: -30.613
bonds (distance) P-C4' energy: -25.140
flat angles C4'-P-C4' energy: -30.511
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -43.860
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -555.138195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.138195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.914438 (E_RNA)
where:
Base-Base interactions energy: -402.388
where: short stacking energy: -159.103
Base-Backbone interact. energy: -0.160
local terms energy: -153.389066
where:
bonds (distance) C4'-P energy: -23.387
bonds (distance) P-C4' energy: -32.483
flat angles C4'-P-C4' energy: -26.833
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -569.635933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.635933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.957648 (E_RNA)
where:
Base-Base interactions energy: -414.465
where: short stacking energy: -165.368
Base-Backbone interact. energy: -0.576
local terms energy: -156.383825
where:
bonds (distance) C4'-P energy: -22.510
bonds (distance) P-C4' energy: -29.833
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -50.194
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -492.368190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.368190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.596799 (E_RNA)
where:
Base-Base interactions energy: -372.576
where: short stacking energy: -133.515
Base-Backbone interact. energy: 0.861
local terms energy: -120.882070
where:
bonds (distance) C4'-P energy: -19.459
bonds (distance) P-C4' energy: -23.970
flat angles C4'-P-C4' energy: -24.751
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -34.841
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -500.991555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.991555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.623255 (E_RNA)
where:
Base-Base interactions energy: -373.426
where: short stacking energy: -143.083
Base-Backbone interact. energy: 2.732
local terms energy: -130.929213
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -21.117
flat angles C4'-P-C4' energy: -29.116
flat angles P-C4'-P energy: -15.658
tors. eta vs tors. theta energy: -37.083
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -460.671100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.671100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.970404 (E_RNA)
where:
Base-Base interactions energy: -328.173
where: short stacking energy: -122.411
Base-Backbone interact. energy: -0.490
local terms energy: -133.308184
where:
bonds (distance) C4'-P energy: -24.285
bonds (distance) P-C4' energy: -32.781
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -30.145
Dist. restrs. and SS energy: 1.299 (S_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: 64
Temperature: 1.350000
Total energy: -441.120547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.120547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.524305 (E_RNA)
where:
Base-Base interactions energy: -321.143
where: short stacking energy: -121.178
Base-Backbone interact. energy: 0.132
local terms energy: -122.513003
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -22.962
flat angles P-C4'-P energy: -13.484
tors. eta vs tors. theta energy: -31.617
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -592.241601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.241601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.428627 (E_RNA)
where:
Base-Base interactions energy: -428.950
where: short stacking energy: -169.618
Base-Backbone interact. energy: -0.089
local terms energy: -163.390328
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -26.464
tors. eta vs tors. theta energy: -50.623
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -581.375642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.375642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.494776 (E_RNA)
where:
Base-Base interactions energy: -422.022
where: short stacking energy: -166.650
Base-Backbone interact. energy: -0.001
local terms energy: -159.471461
where:
bonds (distance) C4'-P energy: -24.093
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -49.965
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -573.460903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.460903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.765487 (E_RNA)
where:
Base-Base interactions energy: -407.641
where: short stacking energy: -168.060
Base-Backbone interact. energy: -0.697
local terms energy: -165.427375
where:
bonds (distance) C4'-P energy: -31.332
bonds (distance) P-C4' energy: -24.640
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -50.994
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -565.328088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.328088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.805882 (E_RNA)
where:
Base-Base interactions energy: -416.597
where: short stacking energy: -168.484
Base-Backbone interact. energy: -0.096
local terms energy: -149.113777
where:
bonds (distance) C4'-P energy: -20.159
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -34.781
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -46.060
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -557.940796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.940796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.247017 (E_RNA)
where:
Base-Base interactions energy: -409.095
where: short stacking energy: -161.945
Base-Backbone interact. energy: -0.239
local terms energy: -148.913826
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -29.354
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -48.093
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -562.051945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.051945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.489344 (E_RNA)
where:
Base-Base interactions energy: -406.417
where: short stacking energy: -156.032
Base-Backbone interact. energy: -0.021
local terms energy: -156.257832
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -31.347
flat angles C4'-P-C4' energy: -31.221
flat angles P-C4'-P energy: -22.867
tors. eta vs tors. theta energy: -49.211
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -508.898733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.898733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.155962 (E_RNA)
where:
Base-Base interactions energy: -377.198
where: short stacking energy: -137.679
Base-Backbone interact. energy: -1.987
local terms energy: -129.971798
where:
bonds (distance) C4'-P energy: -24.835
bonds (distance) P-C4' energy: -21.755
flat angles C4'-P-C4' energy: -26.060
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -37.318
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: 8, replica: 1
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -493.608987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.608987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.287493 (E_RNA)
where:
Base-Base interactions energy: -374.201
where: short stacking energy: -136.757
Base-Backbone interact. energy: -0.933
local terms energy: -119.153570
where:
bonds (distance) C4'-P energy: -14.770
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -18.363
tors. eta vs tors. theta energy: -35.323
Dist. restrs. and SS energy: 0.679 (S_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: 65
Temperature: 1.300000
Total energy: -467.600271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.600271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.898204 (E_RNA)
where:
Base-Base interactions energy: -350.455
where: short stacking energy: -126.523
Base-Backbone interact. energy: 0.562
local terms energy: -119.004366
where:
bonds (distance) C4'-P energy: -26.941
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -23.726
flat angles P-C4'-P energy: -15.241
tors. eta vs tors. theta energy: -30.886
Dist. restrs. and SS energy: 1.298 (S_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: 65
Temperature: 1.350000
Total energy: -458.245067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.245067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.011226 (E_RNA)
where:
Base-Base interactions energy: -344.335
where: short stacking energy: -126.800
Base-Backbone interact. energy: -0.325
local terms energy: -115.350780
where:
bonds (distance) C4'-P energy: -18.484
bonds (distance) P-C4' energy: -25.430
flat angles C4'-P-C4' energy: -22.999
flat angles P-C4'-P energy: -17.003
tors. eta vs tors. theta energy: -31.434
Dist. restrs. and SS energy: 1.766 (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: 7
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -591.993673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.993673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.108500 (E_RNA)
where:
Base-Base interactions energy: -434.032
where: short stacking energy: -171.837
Base-Backbone interact. energy: -0.011
local terms energy: -158.065416
where:
bonds (distance) C4'-P energy: -21.580
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -36.021
flat angles P-C4'-P energy: -25.867
tors. eta vs tors. theta energy: -47.496
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: 2, replica: 5
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -588.726434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.726434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.399844 (E_RNA)
where:
Base-Base interactions energy: -427.614
where: short stacking energy: -168.203
Base-Backbone interact. energy: -0.004
local terms energy: -161.781635
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -48.328
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -566.820196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.820196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.382512 (E_RNA)
where:
Base-Base interactions energy: -411.223
where: short stacking energy: -165.110
Base-Backbone interact. energy: -0.456
local terms energy: -155.703918
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -30.556
flat angles C4'-P-C4' energy: -34.062
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 0.562 (S_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: 66
Temperature: 1.050000
Total energy: -558.893228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.893228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.023992 (E_RNA)
where:
Base-Base interactions energy: -401.930
where: short stacking energy: -150.256
Base-Backbone interact. energy: -0.005
local terms energy: -157.088869
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -22.808
flat angles C4'-P-C4' energy: -34.556
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -48.410
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -557.253515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.253515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.571803 (E_RNA)
where:
Base-Base interactions energy: -408.474
where: short stacking energy: -162.129
Base-Backbone interact. energy: -0.041
local terms energy: -149.056553
where:
bonds (distance) C4'-P energy: -23.662
bonds (distance) P-C4' energy: -21.701
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -49.429
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -559.855559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.855559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.954242 (E_RNA)
where:
Base-Base interactions energy: -415.458
where: short stacking energy: -154.953
Base-Backbone interact. energy: -0.124
local terms energy: -144.372073
where:
bonds (distance) C4'-P energy: -25.245
bonds (distance) P-C4' energy: -27.996
flat angles C4'-P-C4' energy: -28.190
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -43.221
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -504.041476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.041476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.040189 (E_RNA)
where:
Base-Base interactions energy: -378.231
where: short stacking energy: -142.839
Base-Backbone interact. energy: 2.015
local terms energy: -130.884561
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -41.241
Dist. restrs. and SS energy: 2.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -484.399709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.399709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.463307 (E_RNA)
where:
Base-Base interactions energy: -355.409
where: short stacking energy: -137.323
Base-Backbone interact. energy: -0.272
local terms energy: -129.781444
where:
bonds (distance) C4'-P energy: -24.987
bonds (distance) P-C4' energy: -25.670
flat angles C4'-P-C4' energy: -23.333
flat angles P-C4'-P energy: -16.788
tors. eta vs tors. theta energy: -39.004
Dist. restrs. and SS energy: 1.064 (S_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: 66
Temperature: 1.300000
Total energy: -447.249942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.249942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.225625 (E_RNA)
where:
Base-Base interactions energy: -332.431
where: short stacking energy: -119.477
Base-Backbone interact. energy: 0.653
local terms energy: -116.447580
where:
bonds (distance) C4'-P energy: -23.278
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -25.256
flat angles P-C4'-P energy: -8.504
tors. eta vs tors. theta energy: -30.333
Dist. restrs. and SS energy: 0.976 (S_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: 66
Temperature: 1.350000
Total energy: -434.839655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.839655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.492291 (E_RNA)
where:
Base-Base interactions energy: -314.425
where: short stacking energy: -117.453
Base-Backbone interact. energy: 1.446
local terms energy: -124.514098
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -28.240
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -31.233
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -588.411909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.411909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.566528 (E_RNA)
where:
Base-Base interactions energy: -432.907
where: short stacking energy: -171.864
Base-Backbone interact. energy: -0.000
local terms energy: -155.659277
where:
bonds (distance) C4'-P energy: -22.777
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -26.126
tors. eta vs tors. theta energy: -48.939
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -586.567690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.567690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.649714 (E_RNA)
where:
Base-Base interactions energy: -430.607
where: short stacking energy: -170.063
Base-Backbone interact. energy: -0.481
local terms energy: -155.561014
where:
bonds (distance) C4'-P energy: -24.877
bonds (distance) P-C4' energy: -23.003
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -26.327
tors. eta vs tors. theta energy: -48.921
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -574.850966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.850966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.028279 (E_RNA)
where:
Base-Base interactions energy: -423.604
where: short stacking energy: -167.590
Base-Backbone interact. energy: -0.182
local terms energy: -151.243148
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -20.668
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -23.371
tors. eta vs tors. theta energy: -48.710
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -564.545381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.545381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.689699 (E_RNA)
where:
Base-Base interactions energy: -412.243
where: short stacking energy: -164.198
Base-Backbone interact. energy: -0.122
local terms energy: -152.709156
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -23.537
tors. eta vs tors. theta energy: -47.862
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -555.703677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.703677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.017876 (E_RNA)
where:
Base-Base interactions energy: -404.234
where: short stacking energy: -159.055
Base-Backbone interact. energy: -0.004
local terms energy: -151.779971
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -47.872
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -509.853692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.853692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.230973 (E_RNA)
where:
Base-Base interactions energy: -371.763
where: short stacking energy: -144.583
Base-Backbone interact. energy: -0.186
local terms energy: -138.775772
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -26.464
flat angles C4'-P-C4' energy: -30.119
flat angles P-C4'-P energy: -17.194
tors. eta vs tors. theta energy: -39.406
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -537.149031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.149031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.188923 (E_RNA)
where:
Base-Base interactions energy: -403.486
where: short stacking energy: -155.739
Base-Backbone interact. energy: -0.086
local terms energy: -133.616506
where:
bonds (distance) C4'-P energy: -22.990
bonds (distance) P-C4' energy: -28.204
flat angles C4'-P-C4' energy: -20.938
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -39.954
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -470.410668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.410668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.366685 (E_RNA)
where:
Base-Base interactions energy: -346.012
where: short stacking energy: -126.957
Base-Backbone interact. energy: 2.346
local terms energy: -127.700298
where:
bonds (distance) C4'-P energy: -20.105
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -26.016
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -35.227
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -445.064244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.064244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.412570 (E_RNA)
where:
Base-Base interactions energy: -328.764
where: short stacking energy: -119.804
Base-Backbone interact. energy: -0.964
local terms energy: -116.685436
where:
bonds (distance) C4'-P energy: -16.740
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -30.165
flat angles P-C4'-P energy: -11.385
tors. eta vs tors. theta energy: -32.139
Dist. restrs. and SS energy: 1.348 (S_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: 67
Temperature: 1.350000
Total energy: -421.763554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.763554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.924192 (E_RNA)
where:
Base-Base interactions energy: -297.760
where: short stacking energy: -114.122
Base-Backbone interact. energy: -0.694
local terms energy: -128.294554
where:
bonds (distance) C4'-P energy: -23.281
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -24.383
flat angles P-C4'-P energy: -15.630
tors. eta vs tors. theta energy: -37.927
Dist. restrs. and SS energy: 4.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -592.039197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.039197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.230599 (E_RNA)
where:
Base-Base interactions energy: -428.697
where: short stacking energy: -173.309
Base-Backbone interact. energy: -0.204
local terms energy: -163.329097
where:
bonds (distance) C4'-P energy: -27.056
bonds (distance) P-C4' energy: -30.378
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -47.554
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: 68
Temperature: 0.950000
Total energy: -576.900589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.900589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.991987 (E_RNA)
where:
Base-Base interactions energy: -420.655
where: short stacking energy: -167.986
Base-Backbone interact. energy: -0.045
local terms energy: -156.292526
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -28.451
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -47.894
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: 68
Temperature: 1.000000
Total energy: -583.702856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.702856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.892204 (E_RNA)
where:
Base-Base interactions energy: -423.636
where: short stacking energy: -169.204
Base-Backbone interact. energy: -0.177
local terms energy: -160.079673
where:
bonds (distance) C4'-P energy: -26.716
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -31.961
flat angles P-C4'-P energy: -28.808
tors. eta vs tors. theta energy: -47.392
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: 4, replica: 5
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -576.611812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.611812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.833728 (E_RNA)
where:
Base-Base interactions energy: -409.555
where: short stacking energy: -163.929
Base-Backbone interact. energy: -0.001
local terms energy: -167.277990
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -33.008
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -28.742
tors. eta vs tors. theta energy: -49.750
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: 5, replica: 3
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -563.481082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.481082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.142078 (E_RNA)
where:
Base-Base interactions energy: -411.057
where: short stacking energy: -160.690
Base-Backbone interact. energy: -0.007
local terms energy: -153.078130
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -22.691
flat angles C4'-P-C4' energy: -34.479
flat angles P-C4'-P energy: -25.215
tors. eta vs tors. theta energy: -45.789
Dist. restrs. and SS energy: 0.661 (S_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: 68
Temperature: 1.150000
Total energy: -496.751431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.751431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.689353 (E_RNA)
where:
Base-Base interactions energy: -367.077
where: short stacking energy: -129.709
Base-Backbone interact. energy: 1.845
local terms energy: -133.375501
where:
bonds (distance) C4'-P energy: -12.419
bonds (distance) P-C4' energy: -31.214
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -38.779
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -535.946695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.946695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.186028 (E_RNA)
where:
Base-Base interactions energy: -391.147
where: short stacking energy: -154.425
Base-Backbone interact. energy: -0.439
local terms energy: -144.600097
where:
bonds (distance) C4'-P energy: -23.465
bonds (distance) P-C4' energy: -21.902
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -45.214
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -491.997232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.997232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.481325 (E_RNA)
where:
Base-Base interactions energy: -362.744
where: short stacking energy: -132.911
Base-Backbone interact. energy: 2.423
local terms energy: -133.074714
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -23.235
flat angles C4'-P-C4' energy: -30.039
flat angles P-C4'-P energy: -23.518
tors. eta vs tors. theta energy: -37.614
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -458.444363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.444363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.673725 (E_RNA)
where:
Base-Base interactions energy: -332.724
where: short stacking energy: -129.009
Base-Backbone interact. energy: 0.981
local terms energy: -128.930467
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -21.596
flat angles C4'-P-C4' energy: -26.099
flat angles P-C4'-P energy: -19.226
tors. eta vs tors. theta energy: -33.170
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -425.312112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.312112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.189516 (E_RNA)
where:
Base-Base interactions energy: -316.525
where: short stacking energy: -123.960
Base-Backbone interact. energy: 0.377
local terms energy: -115.100326
where:
bonds (distance) C4'-P energy: -19.428
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -23.444
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -32.610
Dist. restrs. and SS energy: 5.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -596.249096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.249096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.438276 (E_RNA)
where:
Base-Base interactions energy: -428.747
where: short stacking energy: -167.775
Base-Backbone interact. energy: -0.605
local terms energy: -167.086079
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -30.291
flat angles C4'-P-C4' energy: -34.992
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -49.167
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: 2, replica: 4
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -581.792174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.792174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.987176 (E_RNA)
where:
Base-Base interactions energy: -421.339
where: short stacking energy: -166.267
Base-Backbone interact. energy: -0.002
local terms energy: -160.645966
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -31.832
flat angles C4'-P-C4' energy: -26.939
flat angles P-C4'-P energy: -25.853
tors. eta vs tors. theta energy: -48.301
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -571.979380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.979380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.113658 (E_RNA)
where:
Base-Base interactions energy: -410.997
where: short stacking energy: -166.597
Base-Backbone interact. energy: -0.003
local terms energy: -161.114233
where:
bonds (distance) C4'-P energy: -28.302
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -32.213
flat angles P-C4'-P energy: -24.403
tors. eta vs tors. theta energy: -43.844
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: 4, replica: 5
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -561.102130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.102130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.422350 (E_RNA)
where:
Base-Base interactions energy: -405.496
where: short stacking energy: -160.684
Base-Backbone interact. energy: -0.611
local terms energy: -155.315631
where:
bonds (distance) C4'-P energy: -28.461
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -46.377
Dist. restrs. and SS energy: 0.320 (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: 3
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -563.738367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.738367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.147870 (E_RNA)
where:
Base-Base interactions energy: -400.909
where: short stacking energy: -158.181
Base-Backbone interact. energy: -0.001
local terms energy: -163.238093
where:
bonds (distance) C4'-P energy: -32.236
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -24.307
tors. eta vs tors. theta energy: -47.938
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -555.866543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.866543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.929536 (E_RNA)
where:
Base-Base interactions energy: -412.201
where: short stacking energy: -159.219
Base-Backbone interact. energy: -0.002
local terms energy: -143.726954
where:
bonds (distance) C4'-P energy: -25.384
bonds (distance) P-C4' energy: -18.169
flat angles C4'-P-C4' energy: -28.011
flat angles P-C4'-P energy: -23.968
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -510.249488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.249488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.318017 (E_RNA)
where:
Base-Base interactions energy: -369.889
where: short stacking energy: -137.368
Base-Backbone interact. energy: -0.721
local terms energy: -141.497005
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -22.692
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -20.445
tors. eta vs tors. theta energy: -39.729
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -490.134629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.134629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.345678 (E_RNA)
where:
Base-Base interactions energy: -350.996
where: short stacking energy: -132.139
Base-Backbone interact. energy: 0.790
local terms energy: -141.139736
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -28.551
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -22.977
tors. eta vs tors. theta energy: -34.295
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -481.631276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.631276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.868224 (E_RNA)
where:
Base-Base interactions energy: -352.440
where: short stacking energy: -130.100
Base-Backbone interact. energy: 1.735
local terms energy: -132.163360
where:
bonds (distance) C4'-P energy: -28.622
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -27.251
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -36.159
Dist. restrs. and SS energy: 1.237 (S_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: 69
Temperature: 1.350000
Total energy: -477.132606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.132606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.497768 (E_RNA)
where:
Base-Base interactions energy: -348.932
where: short stacking energy: -126.244
Base-Backbone interact. energy: 1.136
local terms energy: -129.701543
where:
bonds (distance) C4'-P energy: -27.177
bonds (distance) P-C4' energy: -23.666
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -33.199
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -587.673149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.673149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.939207 (E_RNA)
where:
Base-Base interactions energy: -424.201
where: short stacking energy: -166.263
Base-Backbone interact. energy: -0.002
local terms energy: -163.736788
where:
bonds (distance) C4'-P energy: -20.652
bonds (distance) P-C4' energy: -35.519
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -27.103
tors. eta vs tors. theta energy: -50.114
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: 2
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -588.917481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.917481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.312021 (E_RNA)
where:
Base-Base interactions energy: -430.234
where: short stacking energy: -169.129
Base-Backbone interact. energy: -0.003
local terms energy: -159.074684
where:
bonds (distance) C4'-P energy: -22.230
bonds (distance) P-C4' energy: -31.991
flat angles C4'-P-C4' energy: -33.466
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -46.658
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -572.964192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.964192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.259900 (E_RNA)
where:
Base-Base interactions energy: -414.805
where: short stacking energy: -162.555
Base-Backbone interact. energy: -0.064
local terms energy: -158.391005
where:
bonds (distance) C4'-P energy: -27.532
bonds (distance) P-C4' energy: -32.273
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -24.077
tors. eta vs tors. theta energy: -44.988
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -569.768539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.768539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.965193 (E_RNA)
where:
Base-Base interactions energy: -415.265
where: short stacking energy: -161.163
Base-Backbone interact. energy: -0.011
local terms energy: -154.688857
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -27.058
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -48.652
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -552.400443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.400443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.973282 (E_RNA)
where:
Base-Base interactions energy: -406.246
where: short stacking energy: -155.518
Base-Backbone interact. energy: -0.242
local terms energy: -146.485610
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -21.788
flat angles C4'-P-C4' energy: -31.665
flat angles P-C4'-P energy: -22.456
tors. eta vs tors. theta energy: -47.028
Dist. restrs. and SS energy: 0.573 (S_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: 70
Temperature: 1.150000
Total energy: -562.553507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.553507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.801906 (E_RNA)
where:
Base-Base interactions energy: -413.953
where: short stacking energy: -162.784
Base-Backbone interact. energy: -0.125
local terms energy: -148.836141
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -25.385
flat angles C4'-P-C4' energy: -33.755
flat angles P-C4'-P energy: -18.147
tors. eta vs tors. theta energy: -45.315
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -501.187457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.187457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.853668 (E_RNA)
where:
Base-Base interactions energy: -364.681
where: short stacking energy: -138.847
Base-Backbone interact. energy: -0.216
local terms energy: -136.956023
where:
bonds (distance) C4'-P energy: -23.305
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -29.225
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -36.996
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -492.875679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.875679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.692799 (E_RNA)
where:
Base-Base interactions energy: -370.730
where: short stacking energy: -138.726
Base-Backbone interact. energy: 2.057
local terms energy: -125.019548
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -26.523
flat angles C4'-P-C4' energy: -25.790
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -32.568
Dist. restrs. and SS energy: 0.817 (S_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: 70
Temperature: 1.300000
Total energy: -475.781306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.781306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.509802 (E_RNA)
where:
Base-Base interactions energy: -355.917
where: short stacking energy: -134.046
Base-Backbone interact. energy: 2.806
local terms energy: -123.669761
where:
bonds (distance) C4'-P energy: -26.340
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -28.494
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -31.666
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -484.199071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.199071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.048794 (E_RNA)
where:
Base-Base interactions energy: -361.512
where: short stacking energy: -140.244
Base-Backbone interact. energy: 5.393
local terms energy: -128.929038
where:
bonds (distance) C4'-P energy: -21.178
bonds (distance) P-C4' energy: -21.997
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -16.291
tors. eta vs tors. theta energy: -39.844
Dist. restrs. and SS energy: 0.850 (S_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: 71
Temperature: 0.900000
Total energy: -584.990926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.990926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.239086 (E_RNA)
where:
Base-Base interactions energy: -417.460
where: short stacking energy: -163.023
Base-Backbone interact. energy: -0.002
local terms energy: -167.836464
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -29.758
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -47.605
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -586.875998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.875998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.994294 (E_RNA)
where:
Base-Base interactions energy: -422.442
where: short stacking energy: -164.742
Base-Backbone interact. energy: -0.006
local terms energy: -164.546153
where:
bonds (distance) C4'-P energy: -31.403
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -34.498
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -49.610
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: 3, replica: 7
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -575.742240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.742240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.223623 (E_RNA)
where:
Base-Base interactions energy: -412.386
where: short stacking energy: -162.364
Base-Backbone interact. energy: -0.002
local terms energy: -163.835285
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -34.469
flat angles P-C4'-P energy: -27.721
tors. eta vs tors. theta energy: -45.359
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -553.834143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.834143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.019312 (E_RNA)
where:
Base-Base interactions energy: -402.549
where: short stacking energy: -156.112
Base-Backbone interact. energy: -0.380
local terms energy: -151.090228
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -27.234
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -44.315
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -553.675419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.675419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.039181 (E_RNA)
where:
Base-Base interactions energy: -404.806
where: short stacking energy: -155.192
Base-Backbone interact. energy: -0.002
local terms energy: -149.230957
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -24.805
flat angles C4'-P-C4' energy: -30.210
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -46.742
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -541.908141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.908141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.293491 (E_RNA)
where:
Base-Base interactions energy: -398.946
where: short stacking energy: -152.539
Base-Backbone interact. energy: -0.245
local terms energy: -143.101996
where:
bonds (distance) C4'-P energy: -24.810
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -25.124
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -42.595
Dist. restrs. and SS energy: 0.385 (S_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: 71
Temperature: 1.200000
Total energy: -503.303853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.303853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.566269 (E_RNA)
where:
Base-Base interactions energy: -374.772
where: short stacking energy: -142.021
Base-Backbone interact. energy: 0.147
local terms energy: -128.942057
where:
bonds (distance) C4'-P energy: -21.868
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -27.130
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -39.085
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -500.334883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.334883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.916836 (E_RNA)
where:
Base-Base interactions energy: -374.268
where: short stacking energy: -140.722
Base-Backbone interact. energy: -0.475
local terms energy: -126.476009
where:
bonds (distance) C4'-P energy: -18.940
bonds (distance) P-C4' energy: -22.073
flat angles C4'-P-C4' energy: -28.011
flat angles P-C4'-P energy: -19.145
tors. eta vs tors. theta energy: -38.307
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -469.601006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.601006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.443515 (E_RNA)
where:
Base-Base interactions energy: -340.833
where: short stacking energy: -121.735
Base-Backbone interact. energy: -0.125
local terms energy: -132.486338
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -25.414
flat angles C4'-P-C4' energy: -28.843
flat angles P-C4'-P energy: -15.456
tors. eta vs tors. theta energy: -36.465
Dist. restrs. and SS energy: 3.843 (S_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: 71
Temperature: 1.350000
Total energy: -476.348144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.348144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.587903 (E_RNA)
where:
Base-Base interactions energy: -357.527
where: short stacking energy: -129.584
Base-Backbone interact. energy: 0.945
local terms energy: -120.005624
where:
bonds (distance) C4'-P energy: -19.353
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -29.469
flat angles P-C4'-P energy: -14.103
tors. eta vs tors. theta energy: -32.312
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -599.773721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.773721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.859103 (E_RNA)
where:
Base-Base interactions energy: -428.228
where: short stacking energy: -172.378
Base-Backbone interact. energy: -0.003
local terms energy: -171.982610
where:
bonds (distance) C4'-P energy: -29.117
bonds (distance) P-C4' energy: -33.357
flat angles C4'-P-C4' energy: -35.537
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -49.554
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -583.045772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.045772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.131895 (E_RNA)
where:
Base-Base interactions energy: -420.679
where: short stacking energy: -165.241
Base-Backbone interact. energy: -0.046
local terms energy: -163.205875
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -26.570
tors. eta vs tors. theta energy: -48.412
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -577.679307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.679307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.727622 (E_RNA)
where:
Base-Base interactions energy: -418.428
where: short stacking energy: -166.020
Base-Backbone interact. energy: -0.329
local terms energy: -158.970156
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -23.960
tors. eta vs tors. theta energy: -46.421
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -564.459188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.459188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.763106 (E_RNA)
where:
Base-Base interactions energy: -407.117
where: short stacking energy: -163.848
Base-Backbone interact. energy: -0.010
local terms energy: -157.635841
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -31.228
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 0.304 (S_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: -556.308087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.308087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.115431 (E_RNA)
where:
Base-Base interactions energy: -414.503
where: short stacking energy: -166.431
Base-Backbone interact. energy: -0.135
local terms energy: -142.477714
where:
bonds (distance) C4'-P energy: -20.731
bonds (distance) P-C4' energy: -26.545
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -45.184
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -556.950077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.950077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.649394 (E_RNA)
where:
Base-Base interactions energy: -409.565
where: short stacking energy: -159.934
Base-Backbone interact. energy: -0.057
local terms energy: -148.027084
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -33.665
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -47.787
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -488.811180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.811180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.131821 (E_RNA)
where:
Base-Base interactions energy: -355.490
where: short stacking energy: -133.356
Base-Backbone interact. energy: -0.416
local terms energy: -135.092525
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -27.386
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -36.005
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -497.774677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.774677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.292076 (E_RNA)
where:
Base-Base interactions energy: -373.828
where: short stacking energy: -135.595
Base-Backbone interact. energy: 6.366
local terms energy: -130.830244
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -23.098
flat angles C4'-P-C4' energy: -33.354
flat angles P-C4'-P energy: -19.653
tors. eta vs tors. theta energy: -33.789
Dist. restrs. and SS energy: 0.517 (S_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: 72
Temperature: 1.300000
Total energy: -505.777858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.777858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.251015 (E_RNA)
where:
Base-Base interactions energy: -378.001
where: short stacking energy: -146.439
Base-Backbone interact. energy: -0.435
local terms energy: -127.814369
where:
bonds (distance) C4'-P energy: -15.238
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -27.153
flat angles P-C4'-P energy: -18.983
tors. eta vs tors. theta energy: -39.716
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -446.472188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.472188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.491185 (E_RNA)
where:
Base-Base interactions energy: -323.219
where: short stacking energy: -121.782
Base-Backbone interact. energy: -0.107
local terms energy: -126.165127
where:
bonds (distance) C4'-P energy: -17.215
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -16.484
tors. eta vs tors. theta energy: -32.245
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -596.953452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.953452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.432624 (E_RNA)
where:
Base-Base interactions energy: -425.267
where: short stacking energy: -169.565
Base-Backbone interact. energy: -0.240
local terms energy: -171.926026
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -33.992
flat angles P-C4'-P energy: -28.774
tors. eta vs tors. theta energy: -50.960
Dist. restrs. and SS energy: 0.479 (S_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: 73
Temperature: 0.950000
Total energy: -582.172265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.172265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.224483 (E_RNA)
where:
Base-Base interactions energy: -418.121
where: short stacking energy: -160.436
Base-Backbone interact. energy: -0.013
local terms energy: -164.090687
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -27.387
flat angles C4'-P-C4' energy: -33.348
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -51.957
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: 3, replica: 4
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -577.340373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.340373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.577363 (E_RNA)
where:
Base-Base interactions energy: -416.550
where: short stacking energy: -163.700
Base-Backbone interact. energy: -0.002
local terms energy: -161.238535
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -30.046
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -26.611
tors. eta vs tors. theta energy: -47.510
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -560.628224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.628224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.112954 (E_RNA)
where:
Base-Base interactions energy: -410.602
where: short stacking energy: -160.441
Base-Backbone interact. energy: -0.327
local terms energy: -150.184080
where:
bonds (distance) C4'-P energy: -22.197
bonds (distance) P-C4' energy: -29.065
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -41.754
Dist. restrs. and SS energy: 0.485 (S_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: 73
Temperature: 1.100000
Total energy: -564.313813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.313813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.633743 (E_RNA)
where:
Base-Base interactions energy: -408.775
where: short stacking energy: -154.187
Base-Backbone interact. energy: -0.008
local terms energy: -155.851351
where:
bonds (distance) C4'-P energy: -30.458
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -46.822
Dist. restrs. and SS energy: 0.320 (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: 3
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -557.487738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.487738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.926637 (E_RNA)
where:
Base-Base interactions energy: -406.837
where: short stacking energy: -157.803
Base-Backbone interact. energy: -0.004
local terms energy: -151.085755
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -26.493
flat angles P-C4'-P energy: -24.310
tors. eta vs tors. theta energy: -47.980
Dist. restrs. and SS energy: 0.439 (S_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: 73
Temperature: 1.200000
Total energy: -482.319747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.319747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.074536 (E_RNA)
where:
Base-Base interactions energy: -349.780
where: short stacking energy: -128.081
Base-Backbone interact. energy: -0.546
local terms energy: -134.748660
where:
bonds (distance) C4'-P energy: -21.617
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -33.668
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -500.518701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.518701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.865447 (E_RNA)
where:
Base-Base interactions energy: -367.604
where: short stacking energy: -134.237
Base-Backbone interact. energy: 0.281
local terms energy: -134.956454
where:
bonds (distance) C4'-P energy: -20.414
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -30.682
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -35.832
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -488.421590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.421590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.885653 (E_RNA)
where:
Base-Base interactions energy: -360.562
where: short stacking energy: -135.696
Base-Backbone interact. energy: 1.271
local terms energy: -129.594067
where:
bonds (distance) C4'-P energy: -25.942
bonds (distance) P-C4' energy: -24.411
flat angles C4'-P-C4' energy: -27.326
flat angles P-C4'-P energy: -15.941
tors. eta vs tors. theta energy: -35.974
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -473.191554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.191554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.817499 (E_RNA)
where:
Base-Base interactions energy: -359.283
where: short stacking energy: -133.280
Base-Backbone interact. energy: -0.310
local terms energy: -114.224332
where:
bonds (distance) C4'-P energy: -20.550
bonds (distance) P-C4' energy: -16.962
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -11.791
tors. eta vs tors. theta energy: -35.963
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -589.253009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.253009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.743544 (E_RNA)
where:
Base-Base interactions energy: -426.915
where: short stacking energy: -169.314
Base-Backbone interact. energy: -0.041
local terms energy: -162.787102
where:
bonds (distance) C4'-P energy: -26.730
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -32.986
flat angles P-C4'-P energy: -25.461
tors. eta vs tors. theta energy: -46.908
Dist. restrs. and SS energy: 0.491 (S_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: -576.422242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.422242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.498590 (E_RNA)
where:
Base-Base interactions energy: -416.846
where: short stacking energy: -164.833
Base-Backbone interact. energy: -0.638
local terms energy: -159.014176
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -27.022
tors. eta vs tors. theta energy: -48.850
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -571.457347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.457347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.517883 (E_RNA)
where:
Base-Base interactions energy: -412.439
where: short stacking energy: -159.226
Base-Backbone interact. energy: -0.239
local terms energy: -158.839360
where:
bonds (distance) C4'-P energy: -21.069
bonds (distance) P-C4' energy: -31.650
flat angles C4'-P-C4' energy: -33.302
flat angles P-C4'-P energy: -25.920
tors. eta vs tors. theta energy: -46.898
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -564.589552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.589552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.752240 (E_RNA)
where:
Base-Base interactions energy: -414.091
where: short stacking energy: -170.514
Base-Backbone interact. energy: -0.316
local terms energy: -150.345202
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -17.985
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -48.415
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -557.986659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.986659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.195470 (E_RNA)
where:
Base-Base interactions energy: -408.351
where: short stacking energy: -157.312
Base-Backbone interact. energy: -0.002
local terms energy: -149.842162
where:
bonds (distance) C4'-P energy: -20.244
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -35.481
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -45.570
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -555.502193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.502193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.852763 (E_RNA)
where:
Base-Base interactions energy: -410.919
where: short stacking energy: -158.827
Base-Backbone interact. energy: -0.002
local terms energy: -144.931461
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -14.172
tors. eta vs tors. theta energy: -42.395
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: 7, replica: 10
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -501.203087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.203087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.612221 (E_RNA)
where:
Base-Base interactions energy: -361.533
where: short stacking energy: -130.488
Base-Backbone interact. energy: 3.238
local terms energy: -144.317742
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -28.754
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -38.353
Dist. restrs. and SS energy: 1.409 (S_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: 74
Temperature: 1.250000
Total energy: -478.637786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.637786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.266400 (E_RNA)
where:
Base-Base interactions energy: -348.213
where: short stacking energy: -126.712
Base-Backbone interact. energy: -0.559
local terms energy: -130.495052
where:
bonds (distance) C4'-P energy: -17.404
bonds (distance) P-C4' energy: -26.006
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -19.023
tors. eta vs tors. theta energy: -38.729
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -489.041620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.041620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.232867 (E_RNA)
where:
Base-Base interactions energy: -353.350
where: short stacking energy: -134.120
Base-Backbone interact. energy: -0.016
local terms energy: -136.867321
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -31.143
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -13.824
tors. eta vs tors. theta energy: -36.596
Dist. restrs. and SS energy: 1.191 (S_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: 74
Temperature: 1.350000
Total energy: -484.637543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.637543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.610773 (E_RNA)
where:
Base-Base interactions energy: -351.155
where: short stacking energy: -136.120
Base-Backbone interact. energy: -0.102
local terms energy: -134.353756
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -22.691
flat angles C4'-P-C4' energy: -25.793
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -36.993
Dist. restrs. and SS energy: 0.973 (S_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: -599.197913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.197913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.287340 (E_RNA)
where:
Base-Base interactions energy: -424.460
where: short stacking energy: -171.163
Base-Backbone interact. energy: -0.290
local terms energy: -174.536977
where:
bonds (distance) C4'-P energy: -30.854
bonds (distance) P-C4' energy: -32.226
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -26.767
tors. eta vs tors. theta energy: -51.510
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -574.000254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.000254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.039595 (E_RNA)
where:
Base-Base interactions energy: -418.885
where: short stacking energy: -167.105
Base-Backbone interact. energy: -0.240
local terms energy: -155.915234
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -31.205
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -48.289
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -575.364050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.364050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.606610 (E_RNA)
where:
Base-Base interactions energy: -411.802
where: short stacking energy: -160.064
Base-Backbone interact. energy: -0.001
local terms energy: -163.803198
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -28.142
flat angles C4'-P-C4' energy: -29.423
flat angles P-C4'-P energy: -28.442
tors. eta vs tors. theta energy: -49.542
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: 4, replica: 5
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -570.447915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.447915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.950352 (E_RNA)
where:
Base-Base interactions energy: -415.506
where: short stacking energy: -169.628
Base-Backbone interact. energy: -0.002
local terms energy: -155.443041
where:
bonds (distance) C4'-P energy: -22.038
bonds (distance) P-C4' energy: -27.610
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -48.899
Dist. restrs. and SS energy: 0.502 (S_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: 75
Temperature: 1.100000
Total energy: -556.422464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.422464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.621231 (E_RNA)
where:
Base-Base interactions energy: -398.084
where: short stacking energy: -161.678
Base-Backbone interact. energy: -0.023
local terms energy: -158.513990
where:
bonds (distance) C4'-P energy: -29.190
bonds (distance) P-C4' energy: -31.461
flat angles C4'-P-C4' energy: -28.840
flat angles P-C4'-P energy: -21.519
tors. eta vs tors. theta energy: -47.503
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: 6, replica: 10
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -510.255683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.255683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.839024 (E_RNA)
where:
Base-Base interactions energy: -381.373
where: short stacking energy: -138.183
Base-Backbone interact. energy: 0.069
local terms energy: -129.535346
where:
bonds (distance) C4'-P energy: -21.134
bonds (distance) P-C4' energy: -23.099
flat angles C4'-P-C4' energy: -25.444
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -35.836
Dist. restrs. and SS energy: 0.583 (S_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: 75
Temperature: 1.200000
Total energy: -537.202063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.202063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.705567 (E_RNA)
where:
Base-Base interactions energy: -393.952
where: short stacking energy: -149.469
Base-Backbone interact. energy: 0.623
local terms energy: -144.376423
where:
bonds (distance) C4'-P energy: -20.980
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -19.152
tors. eta vs tors. theta energy: -45.431
Dist. restrs. and SS energy: 0.504 (S_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: 75
Temperature: 1.250000
Total energy: -494.512223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.512223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.047255 (E_RNA)
where:
Base-Base interactions energy: -369.460
where: short stacking energy: -132.980
Base-Backbone interact. energy: 1.103
local terms energy: -126.690020
where:
bonds (distance) C4'-P energy: -11.081
bonds (distance) P-C4' energy: -24.330
flat angles C4'-P-C4' energy: -34.908
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: -37.427
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -476.715629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.715629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.249961 (E_RNA)
where:
Base-Base interactions energy: -346.927
where: short stacking energy: -130.459
Base-Backbone interact. energy: -0.024
local terms energy: -130.299335
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -18.620
flat angles C4'-P-C4' energy: -27.761
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -38.654
Dist. restrs. and SS energy: 0.534 (S_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: 75
Temperature: 1.350000
Total energy: -473.673092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.673092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.543471 (E_RNA)
where:
Base-Base interactions energy: -351.688
where: short stacking energy: -133.600
Base-Backbone interact. energy: 0.438
local terms energy: -123.293329
where:
bonds (distance) C4'-P energy: -24.870
bonds (distance) P-C4' energy: -15.910
flat angles C4'-P-C4' energy: -25.884
flat angles P-C4'-P energy: -19.571
tors. eta vs tors. theta energy: -37.058
Dist. restrs. and SS energy: 0.870 (S_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: 76
Temperature: 0.900000
Total energy: -584.547999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.547999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.724499 (E_RNA)
where:
Base-Base interactions energy: -418.105
where: short stacking energy: -163.701
Base-Backbone interact. energy: -0.044
local terms energy: -166.575213
where:
bonds (distance) C4'-P energy: -31.186
bonds (distance) P-C4' energy: -29.098
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -50.987
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -592.226920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.226920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.286600 (E_RNA)
where:
Base-Base interactions energy: -430.223
where: short stacking energy: -168.512
Base-Backbone interact. energy: -0.001
local terms energy: -162.062096
where:
bonds (distance) C4'-P energy: -28.645
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -28.184
tors. eta vs tors. theta energy: -47.129
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: 3, replica: 5
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -567.972204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.972204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.092639 (E_RNA)
where:
Base-Base interactions energy: -416.994
where: short stacking energy: -166.929
Base-Backbone interact. energy: -0.008
local terms energy: -151.090540
where:
bonds (distance) C4'-P energy: -21.730
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -46.456
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -561.342370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.342370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.735681 (E_RNA)
where:
Base-Base interactions energy: -410.637
where: short stacking energy: -158.515
Base-Backbone interact. energy: -0.003
local terms energy: -151.095745
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -45.545
Dist. restrs. and SS energy: 0.393 (S_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: 76
Temperature: 1.100000
Total energy: -549.501901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.501901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.784633 (E_RNA)
where:
Base-Base interactions energy: -401.312
where: short stacking energy: -155.072
Base-Backbone interact. energy: -0.290
local terms energy: -148.182726
where:
bonds (distance) C4'-P energy: -23.561
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -26.946
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -46.163
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: 6, replica: 10
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -517.561416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.561416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.194062 (E_RNA)
where:
Base-Base interactions energy: -389.506
where: short stacking energy: -149.061
Base-Backbone interact. energy: 3.235
local terms energy: -131.922687
where:
bonds (distance) C4'-P energy: -20.760
bonds (distance) P-C4' energy: -21.510
flat angles C4'-P-C4' energy: -29.797
flat angles P-C4'-P energy: -18.382
tors. eta vs tors. theta energy: -41.474
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -541.969911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.969911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.325028 (E_RNA)
where:
Base-Base interactions energy: -394.757
where: short stacking energy: -158.758
Base-Backbone interact. energy: 2.182
local terms energy: -149.750081
where:
bonds (distance) C4'-P energy: -19.343
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -32.810
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -493.920404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.920404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.509452 (E_RNA)
where:
Base-Base interactions energy: -361.649
where: short stacking energy: -137.052
Base-Backbone interact. energy: -0.619
local terms energy: -132.240828
where:
bonds (distance) C4'-P energy: -19.948
bonds (distance) P-C4' energy: -21.483
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -36.151
Dist. restrs. and SS energy: 0.589 (S_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: 76
Temperature: 1.300000
Total energy: -485.081835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.081835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.511827 (E_RNA)
where:
Base-Base interactions energy: -358.050
where: short stacking energy: -130.513
Base-Backbone interact. energy: -0.006
local terms energy: -127.455177
where:
bonds (distance) C4'-P energy: -23.139
bonds (distance) P-C4' energy: -29.564
flat angles C4'-P-C4' energy: -25.904
flat angles P-C4'-P energy: -17.022
tors. eta vs tors. theta energy: -31.827
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -450.148445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.148445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.839737 (E_RNA)
where:
Base-Base interactions energy: -339.951
where: short stacking energy: -129.946
Base-Backbone interact. energy: 0.860
local terms energy: -113.324720
where:
bonds (distance) C4'-P energy: -19.430
bonds (distance) P-C4' energy: -25.988
flat angles C4'-P-C4' energy: -20.945
flat angles P-C4'-P energy: -9.791
tors. eta vs tors. theta energy: -37.172
Dist. restrs. and SS energy: 1.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -595.598594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.598594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.823004 (E_RNA)
where:
Base-Base interactions energy: -426.766
where: short stacking energy: -173.180
Base-Backbone interact. energy: -0.828
local terms energy: -168.931734
where:
bonds (distance) C4'-P energy: -30.794
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -26.851
tors. eta vs tors. theta energy: -50.625
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -576.654947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.654947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.840079 (E_RNA)
where:
Base-Base interactions energy: -422.879
where: short stacking energy: -164.580
Base-Backbone interact. energy: -0.011
local terms energy: -153.950263
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -21.635
flat angles C4'-P-C4' energy: -32.857
flat angles P-C4'-P energy: -25.521
tors. eta vs tors. theta energy: -47.731
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -577.125754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.125754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.168877 (E_RNA)
where:
Base-Base interactions energy: -420.850
where: short stacking energy: -162.891
Base-Backbone interact. energy: -0.041
local terms energy: -156.277844
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -32.525
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -25.557
tors. eta vs tors. theta energy: -44.831
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -567.186042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.186042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.603813 (E_RNA)
where:
Base-Base interactions energy: -407.437
where: short stacking energy: -158.451
Base-Backbone interact. energy: -0.042
local terms energy: -160.125140
where:
bonds (distance) C4'-P energy: -31.737
bonds (distance) P-C4' energy: -22.907
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -25.906
tors. eta vs tors. theta energy: -49.119
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -552.865057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.865057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.148952 (E_RNA)
where:
Base-Base interactions energy: -399.023
where: short stacking energy: -157.275
Base-Backbone interact. energy: -0.159
local terms energy: -153.967458
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -46.287
Dist. restrs. and SS energy: 0.284 (S_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: 77
Temperature: 1.150000
Total energy: -523.131558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.131558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.059950 (E_RNA)
where:
Base-Base interactions energy: -385.913
where: short stacking energy: -142.162
Base-Backbone interact. energy: 0.235
local terms energy: -138.381933
where:
bonds (distance) C4'-P energy: -21.799
bonds (distance) P-C4' energy: -32.747
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -15.302
tors. eta vs tors. theta energy: -38.095
Dist. restrs. and SS energy: 0.928 (S_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: 77
Temperature: 1.200000
Total energy: -532.895492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.895492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.292761 (E_RNA)
where:
Base-Base interactions energy: -397.260
where: short stacking energy: -147.248
Base-Backbone interact. energy: -0.249
local terms energy: -135.783057
where:
bonds (distance) C4'-P energy: -17.918
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -16.095
tors. eta vs tors. theta energy: -46.327
Dist. restrs. and SS energy: 0.397 (S_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: 77
Temperature: 1.250000
Total energy: -499.447578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.447578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.554910 (E_RNA)
where:
Base-Base interactions energy: -365.369
where: short stacking energy: -130.845
Base-Backbone interact. energy: 4.407
local terms energy: -138.593166
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -34.617
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -471.097383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.097383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.838262 (E_RNA)
where:
Base-Base interactions energy: -345.640
where: short stacking energy: -125.102
Base-Backbone interact. energy: 0.850
local terms energy: -130.048941
where:
bonds (distance) C4'-P energy: -20.989
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -15.205
tors. eta vs tors. theta energy: -39.259
Dist. restrs. and SS energy: 3.741 (S_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: 77
Temperature: 1.350000
Total energy: -460.636438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.636438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.220907 (E_RNA)
where:
Base-Base interactions energy: -327.582
where: short stacking energy: -124.037
Base-Backbone interact. energy: -0.003
local terms energy: -134.636123
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -27.142
flat angles P-C4'-P energy: -19.074
tors. eta vs tors. theta energy: -37.089
Dist. restrs. and SS energy: 1.584 (S_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: 78
Temperature: 0.900000
Total energy: -582.715185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.715185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.873342 (E_RNA)
where:
Base-Base interactions energy: -429.560
where: short stacking energy: -170.339
Base-Backbone interact. energy: -0.362
local terms energy: -152.951048
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -27.209
flat angles P-C4'-P energy: -25.156
tors. eta vs tors. theta energy: -45.783
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -582.529648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.529648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.057705 (E_RNA)
where:
Base-Base interactions energy: -421.653
where: short stacking energy: -162.009
Base-Backbone interact. energy: -0.001
local terms energy: -161.530672
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -34.330
flat angles P-C4'-P energy: -24.635
tors. eta vs tors. theta energy: -47.764
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -570.025215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.025215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.281823 (E_RNA)
where:
Base-Base interactions energy: -410.890
where: short stacking energy: -160.648
Base-Backbone interact. energy: -0.198
local terms energy: -159.194289
where:
bonds (distance) C4'-P energy: -30.690
bonds (distance) P-C4' energy: -24.842
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -24.878
tors. eta vs tors. theta energy: -47.297
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: 4, replica: 6
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -567.534855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.534855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.788017 (E_RNA)
where:
Base-Base interactions energy: -413.035
where: short stacking energy: -160.543
Base-Backbone interact. energy: -0.003
local terms energy: -154.749685
where:
bonds (distance) C4'-P energy: -26.966
bonds (distance) P-C4' energy: -29.829
flat angles C4'-P-C4' energy: -30.248
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -48.771
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: 3
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -561.411060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.411060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.590231 (E_RNA)
where:
Base-Base interactions energy: -414.962
where: short stacking energy: -160.846
Base-Backbone interact. energy: -0.000
local terms energy: -146.627488
where:
bonds (distance) C4'-P energy: -26.536
bonds (distance) P-C4' energy: -16.417
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -25.250
tors. eta vs tors. theta energy: -46.523
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -517.648946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.648946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.571404 (E_RNA)
where:
Base-Base interactions energy: -381.835
where: short stacking energy: -140.153
Base-Backbone interact. energy: 0.890
local terms energy: -137.626709
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -24.405
flat angles C4'-P-C4' energy: -26.828
flat angles P-C4'-P energy: -22.000
tors. eta vs tors. theta energy: -35.122
Dist. restrs. and SS energy: 0.922 (S_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: 78
Temperature: 1.200000
Total energy: -510.080652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.080652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.450015 (E_RNA)
where:
Base-Base interactions energy: -377.638
where: short stacking energy: -145.652
Base-Backbone interact. energy: 1.029
local terms energy: -133.840148
where:
bonds (distance) C4'-P energy: -19.844
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -38.539
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -533.655848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.655848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.939303 (E_RNA)
where:
Base-Base interactions energy: -391.109
where: short stacking energy: -150.609
Base-Backbone interact. energy: -0.019
local terms energy: -142.811166
where:
bonds (distance) C4'-P energy: -23.305
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -42.964
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: 9, replica: 8
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -474.813892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.813892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.046660 (E_RNA)
where:
Base-Base interactions energy: -352.711
where: short stacking energy: -134.726
Base-Backbone interact. energy: -0.424
local terms energy: -123.327964
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -29.459
flat angles C4'-P-C4' energy: -24.889
flat angles P-C4'-P energy: -11.002
tors. eta vs tors. theta energy: -34.542
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -423.867467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.867467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.830656 (E_RNA)
where:
Base-Base interactions energy: -316.700
where: short stacking energy: -126.119
Base-Backbone interact. energy: -0.536
local terms energy: -116.991095
where:
bonds (distance) C4'-P energy: -19.470
bonds (distance) P-C4' energy: -22.300
flat angles C4'-P-C4' energy: -22.537
flat angles P-C4'-P energy: -15.490
tors. eta vs tors. theta energy: -37.194
Dist. restrs. and SS energy: 5.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.397 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -599.260792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.260792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.631457 (E_RNA)
where:
Base-Base interactions energy: -430.509
where: short stacking energy: -176.346
Base-Backbone interact. energy: -0.080
local terms energy: -169.042576
where:
bonds (distance) C4'-P energy: -30.532
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -35.987
flat angles P-C4'-P energy: -24.217
tors. eta vs tors. theta energy: -49.115
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: 2, replica: 2
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -581.144646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.144646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.321544 (E_RNA)
where:
Base-Base interactions energy: -424.042
where: short stacking energy: -167.620
Base-Backbone interact. energy: -0.083
local terms energy: -157.197030
where:
bonds (distance) C4'-P energy: -21.785
bonds (distance) P-C4' energy: -32.139
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -51.697
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -581.590095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.590095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.741207 (E_RNA)
where:
Base-Base interactions energy: -427.875
where: short stacking energy: -167.232
Base-Backbone interact. energy: -0.001
local terms energy: -153.865358
where:
bonds (distance) C4'-P energy: -21.512
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -34.176
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -47.682
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: 4, replica: 6
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -559.753132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.753132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.070617 (E_RNA)
where:
Base-Base interactions energy: -412.429
where: short stacking energy: -156.705
Base-Backbone interact. energy: -0.016
local terms energy: -147.625073
where:
bonds (distance) C4'-P energy: -20.434
bonds (distance) P-C4' energy: -23.866
flat angles C4'-P-C4' energy: -29.872
flat angles P-C4'-P energy: -27.682
tors. eta vs tors. theta energy: -45.771
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -560.549833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.549833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.945399 (E_RNA)
where:
Base-Base interactions energy: -409.301
where: short stacking energy: -161.138
Base-Backbone interact. energy: -0.160
local terms energy: -151.484078
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -30.457
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -47.884
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -503.651954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.651954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.569856 (E_RNA)
where:
Base-Base interactions energy: -376.035
where: short stacking energy: -136.346
Base-Backbone interact. energy: -0.221
local terms energy: -130.314365
where:
bonds (distance) C4'-P energy: -28.505
bonds (distance) P-C4' energy: -22.760
flat angles C4'-P-C4' energy: -27.249
flat angles P-C4'-P energy: -15.335
tors. eta vs tors. theta energy: -36.465
Dist. restrs. and SS energy: 2.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -511.679864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.679864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.979627 (E_RNA)
where:
Base-Base interactions energy: -380.052
where: short stacking energy: -141.969
Base-Backbone interact. energy: -0.130
local terms energy: -131.797491
where:
bonds (distance) C4'-P energy: -20.253
bonds (distance) P-C4' energy: -31.497
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: -36.590
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -531.980649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.980649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.143142 (E_RNA)
where:
Base-Base interactions energy: -392.441
where: short stacking energy: -151.385
Base-Backbone interact. energy: -0.654
local terms energy: -139.047662
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -26.553
flat angles C4'-P-C4' energy: -27.408
flat angles P-C4'-P energy: -15.141
tors. eta vs tors. theta energy: -46.322
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: 9, replica: 8
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -459.016831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.016831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.577163 (E_RNA)
where:
Base-Base interactions energy: -336.180
where: short stacking energy: -118.280
Base-Backbone interact. energy: -0.481
local terms energy: -125.917332
where:
bonds (distance) C4'-P energy: -16.871
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -28.345
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -31.176
Dist. restrs. and SS energy: 3.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -459.547752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.547752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.242611 (E_RNA)
where:
Base-Base interactions energy: -339.628
where: short stacking energy: -128.666
Base-Backbone interact. energy: -0.632
local terms energy: -122.983360
where:
bonds (distance) C4'-P energy: -16.174
bonds (distance) P-C4' energy: -20.080
flat angles C4'-P-C4' energy: -22.964
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -40.841
Dist. restrs. and SS energy: 3.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -586.701132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.701132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.101279 (E_RNA)
where:
Base-Base interactions energy: -422.385
where: short stacking energy: -171.731
Base-Backbone interact. energy: -0.041
local terms energy: -164.674899
where:
bonds (distance) C4'-P energy: -24.386
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -36.098
flat angles P-C4'-P energy: -26.541
tors. eta vs tors. theta energy: -51.276
Dist. restrs. and SS energy: 0.400 (S_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: 80
Temperature: 0.950000
Total energy: -573.748388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.748388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.828129 (E_RNA)
where:
Base-Base interactions energy: -421.845
where: short stacking energy: -163.217
Base-Backbone interact. energy: -0.245
local terms energy: -151.737983
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -32.476
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -45.531
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -574.106784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.106784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.584751 (E_RNA)
where:
Base-Base interactions energy: -412.502
where: short stacking energy: -165.120
Base-Backbone interact. energy: -0.007
local terms energy: -162.075907
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -27.765
flat angles C4'-P-C4' energy: -34.964
flat angles P-C4'-P energy: -25.803
tors. eta vs tors. theta energy: -50.879
Dist. restrs. and SS energy: 0.478 (S_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: 80
Temperature: 1.050000
Total energy: -559.305320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.305320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.441667 (E_RNA)
where:
Base-Base interactions energy: -409.733
where: short stacking energy: -159.157
Base-Backbone interact. energy: -0.002
local terms energy: -149.706612
where:
bonds (distance) C4'-P energy: -28.645
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -19.471
tors. eta vs tors. theta energy: -46.033
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -560.895043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.895043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.690814 (E_RNA)
where:
Base-Base interactions energy: -405.672
where: short stacking energy: -163.181
Base-Backbone interact. energy: -0.278
local terms energy: -155.740002
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -33.395
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -46.522
Dist. restrs. and SS energy: 0.796 (S_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: 80
Temperature: 1.150000
Total energy: -520.383880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.383880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.872060 (E_RNA)
where:
Base-Base interactions energy: -383.447
where: short stacking energy: -135.506
Base-Backbone interact. energy: 0.997
local terms energy: -138.421312
where:
bonds (distance) C4'-P energy: -18.679
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -31.664
flat angles P-C4'-P energy: -21.848
tors. eta vs tors. theta energy: -37.038
Dist. restrs. and SS energy: 0.488 (S_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: 80
Temperature: 1.200000
Total energy: -541.407566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.407566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.804652 (E_RNA)
where:
Base-Base interactions energy: -397.473
where: short stacking energy: -162.180
Base-Backbone interact. energy: -0.065
local terms energy: -144.265923
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -29.363
flat angles P-C4'-P energy: -19.037
tors. eta vs tors. theta energy: -44.828
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -484.000745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.000745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.570727 (E_RNA)
where:
Base-Base interactions energy: -359.529
where: short stacking energy: -135.060
Base-Backbone interact. energy: -0.109
local terms energy: -124.932848
where:
bonds (distance) C4'-P energy: -25.811
bonds (distance) P-C4' energy: -25.973
flat angles C4'-P-C4' energy: -25.933
flat angles P-C4'-P energy: -13.638
tors. eta vs tors. theta energy: -33.579
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -487.157516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.157516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.749179 (E_RNA)
where:
Base-Base interactions energy: -360.355
where: short stacking energy: -143.378
Base-Backbone interact. energy: -1.065
local terms energy: -127.329537
where:
bonds (distance) C4'-P energy: -14.729
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -26.566
flat angles P-C4'-P energy: -17.675
tors. eta vs tors. theta energy: -42.836
Dist. restrs. and SS energy: 1.592 (S_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: -455.680230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.680230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.271404 (E_RNA)
where:
Base-Base interactions energy: -331.306
where: short stacking energy: -120.184
Base-Backbone interact. energy: 1.897
local terms energy: -127.862939
where:
bonds (distance) C4'-P energy: -23.677
bonds (distance) P-C4' energy: -27.025
flat angles C4'-P-C4' energy: -24.509
flat angles P-C4'-P energy: -19.157
tors. eta vs tors. theta energy: -33.495
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -586.331635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.331635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.906774 (E_RNA)
where:
Base-Base interactions energy: -426.676
where: short stacking energy: -171.901
Base-Backbone interact. energy: -0.000
local terms energy: -161.030158
where:
bonds (distance) C4'-P energy: -27.463
bonds (distance) P-C4' energy: -29.680
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -50.891
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -584.177687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.177687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.411483 (E_RNA)
where:
Base-Base interactions energy: -417.791
where: short stacking energy: -165.399
Base-Backbone interact. energy: -0.428
local terms energy: -167.480478
where:
bonds (distance) C4'-P energy: -30.000
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -50.302
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -575.203051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.203051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.666102 (E_RNA)
where:
Base-Base interactions energy: -410.490
where: short stacking energy: -162.197
Base-Backbone interact. energy: -0.003
local terms energy: -166.250609
where:
bonds (distance) C4'-P energy: -30.643
bonds (distance) P-C4' energy: -32.619
flat angles C4'-P-C4' energy: -31.283
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -48.191
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -565.606679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.606679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.853041 (E_RNA)
where:
Base-Base interactions energy: -411.734
where: short stacking energy: -162.721
Base-Backbone interact. energy: -0.210
local terms energy: -153.909042
where:
bonds (distance) C4'-P energy: -27.759
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -21.281
tors. eta vs tors. theta energy: -45.630
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -549.384813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.384813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.496000 (E_RNA)
where:
Base-Base interactions energy: -410.295
where: short stacking energy: -153.975
Base-Backbone interact. energy: -0.004
local terms energy: -139.196922
where:
bonds (distance) C4'-P energy: -25.232
bonds (distance) P-C4' energy: -26.023
flat angles C4'-P-C4' energy: -28.263
flat angles P-C4'-P energy: -18.530
tors. eta vs tors. theta energy: -41.149
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -558.439529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.439529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.751478 (E_RNA)
where:
Base-Base interactions energy: -399.614
where: short stacking energy: -157.580
Base-Backbone interact. energy: -0.005
local terms energy: -159.132393
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -30.936
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -23.672
tors. eta vs tors. theta energy: -47.097
Dist. restrs. and SS energy: 0.312 (S_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: 81
Temperature: 1.200000
Total energy: -524.736963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.736963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.031833 (E_RNA)
where:
Base-Base interactions energy: -385.709
where: short stacking energy: -142.481
Base-Backbone interact. energy: 2.638
local terms energy: -141.960691
where:
bonds (distance) C4'-P energy: -21.431
bonds (distance) P-C4' energy: -34.559
flat angles C4'-P-C4' energy: -29.872
flat angles P-C4'-P energy: -17.115
tors. eta vs tors. theta energy: -38.984
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -527.689270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.689270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.018350 (E_RNA)
where:
Base-Base interactions energy: -392.920
where: short stacking energy: -150.493
Base-Backbone interact. energy: -0.014
local terms energy: -135.083712
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -20.694
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -43.474
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -474.486935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.486935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.883148 (E_RNA)
where:
Base-Base interactions energy: -354.723
where: short stacking energy: -129.011
Base-Backbone interact. energy: 0.777
local terms energy: -121.937263
where:
bonds (distance) C4'-P energy: -22.397
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -23.552
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -34.109
Dist. restrs. and SS energy: 1.396 (S_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: -465.307461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.307461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.939662 (E_RNA)
where:
Base-Base interactions energy: -342.802
where: short stacking energy: -124.361
Base-Backbone interact. energy: 1.325
local terms energy: -124.462276
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -24.885
flat angles P-C4'-P energy: -17.628
tors. eta vs tors. theta energy: -31.806
Dist. restrs. and SS energy: 0.632 (S_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: 82
Temperature: 0.900000
Total energy: -590.855549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.855549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.198538 (E_RNA)
where:
Base-Base interactions energy: -422.922
where: short stacking energy: -167.776
Base-Backbone interact. energy: -0.002
local terms energy: -168.273965
where:
bonds (distance) C4'-P energy: -27.404
bonds (distance) P-C4' energy: -35.796
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -25.152
tors. eta vs tors. theta energy: -48.004
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -590.290459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.290459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.569867 (E_RNA)
where:
Base-Base interactions energy: -419.623
where: short stacking energy: -170.195
Base-Backbone interact. energy: -0.001
local terms energy: -171.087013
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -35.185
flat angles P-C4'-P energy: -26.998
tors. eta vs tors. theta energy: -50.194
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -566.291934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.291934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.523928 (E_RNA)
where:
Base-Base interactions energy: -414.576
where: short stacking energy: -166.683
Base-Backbone interact. energy: -0.010
local terms energy: -151.937670
where:
bonds (distance) C4'-P energy: -27.946
bonds (distance) P-C4' energy: -28.462
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -47.029
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -562.269362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.269362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.615059 (E_RNA)
where:
Base-Base interactions energy: -412.563
where: short stacking energy: -158.315
Base-Backbone interact. energy: -0.004
local terms energy: -150.047596
where:
bonds (distance) C4'-P energy: -21.839
bonds (distance) P-C4' energy: -26.327
flat angles C4'-P-C4' energy: -34.114
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -48.870
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -566.524027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.524027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.864183 (E_RNA)
where:
Base-Base interactions energy: -413.529
where: short stacking energy: -168.251
Base-Backbone interact. energy: -0.004
local terms energy: -153.330875
where:
bonds (distance) C4'-P energy: -20.364
bonds (distance) P-C4' energy: -27.660
flat angles C4'-P-C4' energy: -33.661
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -48.778
Dist. restrs. and SS energy: 0.340 (S_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: 82
Temperature: 1.150000
Total energy: -547.231141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.231141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.327318 (E_RNA)
where:
Base-Base interactions energy: -398.195
where: short stacking energy: -149.712
Base-Backbone interact. energy: -0.062
local terms energy: -149.070028
where:
bonds (distance) C4'-P energy: -26.578
bonds (distance) P-C4' energy: -27.095
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -42.305
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: 9
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -524.025489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.025489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.377864 (E_RNA)
where:
Base-Base interactions energy: -376.578
where: short stacking energy: -142.113
Base-Backbone interact. energy: -0.009
local terms energy: -147.790699
where:
bonds (distance) C4'-P energy: -32.118
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -17.421
tors. eta vs tors. theta energy: -41.383
Dist. restrs. and SS energy: 0.352 (S_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: 82
Temperature: 1.250000
Total energy: -493.690265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.690265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.949313 (E_RNA)
where:
Base-Base interactions energy: -357.296
where: short stacking energy: -132.139
Base-Backbone interact. energy: 0.921
local terms energy: -137.573782
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -26.713
flat angles C4'-P-C4' energy: -28.098
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -36.833
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -461.240961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.240961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.896360 (E_RNA)
where:
Base-Base interactions energy: -341.202
where: short stacking energy: -119.038
Base-Backbone interact. energy: -0.046
local terms energy: -126.702653
where:
bonds (distance) C4'-P energy: -23.255
bonds (distance) P-C4' energy: -29.657
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -16.486
tors. eta vs tors. theta energy: -29.291
Dist. restrs. and SS energy: 5.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -472.134688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.134688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.968085 (E_RNA)
where:
Base-Base interactions energy: -359.480
where: short stacking energy: -137.352
Base-Backbone interact. energy: 0.575
local terms energy: -115.063782
where:
bonds (distance) C4'-P energy: -22.955
bonds (distance) P-C4' energy: -16.990
flat angles C4'-P-C4' energy: -28.516
flat angles P-C4'-P energy: -13.229
tors. eta vs tors. theta energy: -33.374
Dist. restrs. and SS energy: 1.833 (S_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: 83
Temperature: 0.900000
Total energy: -597.760558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.760558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.972035 (E_RNA)
where:
Base-Base interactions energy: -425.855
where: short stacking energy: -171.544
Base-Backbone interact. energy: -0.007
local terms energy: -172.110491
where:
bonds (distance) C4'-P energy: -27.982
bonds (distance) P-C4' energy: -34.733
flat angles C4'-P-C4' energy: -34.861
flat angles P-C4'-P energy: -25.784
tors. eta vs tors. theta energy: -48.751
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -566.380653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.380653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.713621 (E_RNA)
where:
Base-Base interactions energy: -417.516
where: short stacking energy: -162.362
Base-Backbone interact. energy: -0.004
local terms energy: -149.193922
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -25.152
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -48.222
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: 3, replica: 2
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -584.619540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.619540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.850287 (E_RNA)
where:
Base-Base interactions energy: -419.177
where: short stacking energy: -168.574
Base-Backbone interact. energy: -0.292
local terms energy: -165.380649
where:
bonds (distance) C4'-P energy: -26.871
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -28.364
tors. eta vs tors. theta energy: -49.034
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -565.764759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.764759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.040345 (E_RNA)
where:
Base-Base interactions energy: -414.326
where: short stacking energy: -161.075
Base-Backbone interact. energy: -0.588
local terms energy: -151.125484
where:
bonds (distance) C4'-P energy: -23.520
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -47.536
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: 5, replica: 3
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -552.536361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.536361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.896017 (E_RNA)
where:
Base-Base interactions energy: -399.285
where: short stacking energy: -147.764
Base-Backbone interact. energy: -0.109
local terms energy: -153.501838
where:
bonds (distance) C4'-P energy: -26.386
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -29.275
flat angles P-C4'-P energy: -25.474
tors. eta vs tors. theta energy: -45.512
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -532.957860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.957860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.262582 (E_RNA)
where:
Base-Base interactions energy: -394.888
where: short stacking energy: -153.816
Base-Backbone interact. energy: -0.049
local terms energy: -138.325440
where:
bonds (distance) C4'-P energy: -26.381
bonds (distance) P-C4' energy: -16.913
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -18.916
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 0.305 (S_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: 83
Temperature: 1.200000
Total energy: -535.348342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.348342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.646841 (E_RNA)
where:
Base-Base interactions energy: -396.492
where: short stacking energy: -151.331
Base-Backbone interact. energy: -0.546
local terms energy: -138.608957
where:
bonds (distance) C4'-P energy: -21.973
bonds (distance) P-C4' energy: -21.719
flat angles C4'-P-C4' energy: -28.910
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -44.778
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -505.491079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.491079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.852086 (E_RNA)
where:
Base-Base interactions energy: -377.895
where: short stacking energy: -142.637
Base-Backbone interact. energy: 3.689
local terms energy: -131.645500
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -28.278
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -38.484
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -476.772719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.772719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.294811 (E_RNA)
where:
Base-Base interactions energy: -351.660
where: short stacking energy: -129.247
Base-Backbone interact. energy: -1.094
local terms energy: -127.540497
where:
bonds (distance) C4'-P energy: -19.023
bonds (distance) P-C4' energy: -26.607
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -20.086
tors. eta vs tors. theta energy: -32.580
Dist. restrs. and SS energy: 3.522 (S_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: 83
Temperature: 1.350000
Total energy: -473.177708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.177708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.586256 (E_RNA)
where:
Base-Base interactions energy: -349.596
where: short stacking energy: -131.200
Base-Backbone interact. energy: -0.154
local terms energy: -123.836255
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -26.527
flat angles C4'-P-C4' energy: -25.798
flat angles P-C4'-P energy: -15.587
tors. eta vs tors. theta energy: -36.827
Dist. restrs. and SS energy: 0.409 (S_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: 84
Temperature: 0.900000
Total energy: -579.597519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.597519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.676281 (E_RNA)
where:
Base-Base interactions energy: -417.524
where: short stacking energy: -163.381
Base-Backbone interact. energy: -0.045
local terms energy: -162.107353
where:
bonds (distance) C4'-P energy: -29.972
bonds (distance) P-C4' energy: -24.061
flat angles C4'-P-C4' energy: -34.529
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -51.105
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -584.651793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.651793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.798402 (E_RNA)
where:
Base-Base interactions energy: -417.191
where: short stacking energy: -163.994
Base-Backbone interact. energy: -0.611
local terms energy: -166.996202
where:
bonds (distance) C4'-P energy: -32.689
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -33.068
flat angles P-C4'-P energy: -24.964
tors. eta vs tors. theta energy: -48.398
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -584.743544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.743544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.821080 (E_RNA)
where:
Base-Base interactions energy: -419.804
where: short stacking energy: -171.934
Base-Backbone interact. energy: -0.002
local terms energy: -165.015352
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -30.545
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -49.146
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -561.623083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.623083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.893956 (E_RNA)
where:
Base-Base interactions energy: -409.534
where: short stacking energy: -162.536
Base-Backbone interact. energy: 2.129
local terms energy: -154.489474
where:
bonds (distance) C4'-P energy: -23.830
bonds (distance) P-C4' energy: -30.060
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -47.871
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: 5, replica: 9
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -537.799993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.799993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.212784 (E_RNA)
where:
Base-Base interactions energy: -403.815
where: short stacking energy: -159.424
Base-Backbone interact. energy: -0.298
local terms energy: -134.099578
where:
bonds (distance) C4'-P energy: -23.079
bonds (distance) P-C4' energy: -19.139
flat angles C4'-P-C4' energy: -24.740
flat angles P-C4'-P energy: -20.896
tors. eta vs tors. theta energy: -46.245
Dist. restrs. and SS energy: 0.413 (S_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: 84
Temperature: 1.150000
Total energy: -558.179881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.179881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.130067 (E_RNA)
where:
Base-Base interactions energy: -401.712
where: short stacking energy: -157.136
Base-Backbone interact. energy: -0.001
local terms energy: -157.416925
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -29.762
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -24.072
tors. eta vs tors. theta energy: -43.694
Dist. restrs. and SS energy: 0.950 (S_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: -542.832947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.832947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.253689 (E_RNA)
where:
Base-Base interactions energy: -405.096
where: short stacking energy: -155.108
Base-Backbone interact. energy: -0.002
local terms energy: -138.155838
where:
bonds (distance) C4'-P energy: -14.065
bonds (distance) P-C4' energy: -29.853
flat angles C4'-P-C4' energy: -30.513
flat angles P-C4'-P energy: -17.687
tors. eta vs tors. theta energy: -46.038
Dist. restrs. and SS energy: 0.421 (S_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: 84
Temperature: 1.250000
Total energy: -503.610292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.610292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.308326 (E_RNA)
where:
Base-Base interactions energy: -377.248
where: short stacking energy: -143.565
Base-Backbone interact. energy: 1.787
local terms energy: -128.846467
where:
bonds (distance) C4'-P energy: -19.958
bonds (distance) P-C4' energy: -30.496
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -11.537
tors. eta vs tors. theta energy: -36.618
Dist. restrs. and SS energy: 0.698 (S_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: 84
Temperature: 1.300000
Total energy: -475.600435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.600435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.119011 (E_RNA)
where:
Base-Base interactions energy: -360.778
where: short stacking energy: -130.175
Base-Backbone interact. energy: -0.700
local terms energy: -114.641617
where:
bonds (distance) C4'-P energy: -13.532
bonds (distance) P-C4' energy: -24.251
flat angles C4'-P-C4' energy: -25.521
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -37.839
Dist. restrs. and SS energy: 0.519 (S_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: -450.745917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.745917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.326028 (E_RNA)
where:
Base-Base interactions energy: -340.617
where: short stacking energy: -121.087
Base-Backbone interact. energy: 2.918
local terms energy: -113.627099
where:
bonds (distance) C4'-P energy: -19.232
bonds (distance) P-C4' energy: -25.895
flat angles C4'-P-C4' energy: -26.502
flat angles P-C4'-P energy: -13.850
tors. eta vs tors. theta energy: -28.147
Dist. restrs. and SS energy: 0.580 (S_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: 85
Temperature: 0.900000
Total energy: -590.822686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.822686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.931522 (E_RNA)
where:
Base-Base interactions energy: -427.505
where: short stacking energy: -169.483
Base-Backbone interact. energy: -0.000
local terms energy: -163.426149
where:
bonds (distance) C4'-P energy: -30.353
bonds (distance) P-C4' energy: -27.183
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -26.356
tors. eta vs tors. theta energy: -48.166
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: 2, replica: 7
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -583.815291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.815291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.007968 (E_RNA)
where:
Base-Base interactions energy: -424.059
where: short stacking energy: -161.906
Base-Backbone interact. energy: -0.045
local terms energy: -159.903760
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -37.485
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -48.636
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: 3, replica: 5
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -590.862032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.862032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.117746 (E_RNA)
where:
Base-Base interactions energy: -430.870
where: short stacking energy: -171.790
Base-Backbone interact. energy: -0.239
local terms energy: -160.008739
where:
bonds (distance) C4'-P energy: -21.527
bonds (distance) P-C4' energy: -25.111
flat angles C4'-P-C4' energy: -34.789
flat angles P-C4'-P energy: -27.351
tors. eta vs tors. theta energy: -51.231
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -570.739629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.739629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.191944 (E_RNA)
where:
Base-Base interactions energy: -411.395
where: short stacking energy: -160.821
Base-Backbone interact. energy: -0.003
local terms energy: -159.794190
where:
bonds (distance) C4'-P energy: -32.218
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -48.531
Dist. restrs. and SS energy: 0.452 (S_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: 85
Temperature: 1.100000
Total energy: -551.321255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.321255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.611343 (E_RNA)
where:
Base-Base interactions energy: -408.582
where: short stacking energy: -159.374
Base-Backbone interact. energy: -0.036
local terms energy: -142.994236
where:
bonds (distance) C4'-P energy: -18.622
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -21.735
tors. eta vs tors. theta energy: -45.105
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -543.677440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.677440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.952748 (E_RNA)
where:
Base-Base interactions energy: -399.854
where: short stacking energy: -159.776
Base-Backbone interact. energy: -0.041
local terms energy: -144.057726
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -27.771
flat angles C4'-P-C4' energy: -23.811
flat angles P-C4'-P energy: -20.016
tors. eta vs tors. theta energy: -45.890
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: 7, replica: 6
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -543.988013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.988013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.760777 (E_RNA)
where:
Base-Base interactions energy: -396.789
where: short stacking energy: -154.190
Base-Backbone interact. energy: -0.004
local terms energy: -147.967436
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -28.524
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -41.389
Dist. restrs. and SS energy: 0.773 (S_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: 85
Temperature: 1.250000
Total energy: -527.530570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.530570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.828702 (E_RNA)
where:
Base-Base interactions energy: -388.117
where: short stacking energy: -141.173
Base-Backbone interact. energy: 0.761
local terms energy: -140.473053
where:
bonds (distance) C4'-P energy: -29.935
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -34.623
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -471.857115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.857115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.887759 (E_RNA)
where:
Base-Base interactions energy: -359.374
where: short stacking energy: -141.457
Base-Backbone interact. energy: -0.108
local terms energy: -113.405746
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -20.982
flat angles P-C4'-P energy: -9.720
tors. eta vs tors. theta energy: -37.753
Dist. restrs. and SS energy: 1.031 (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: 8
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -461.286319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.286319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.003472 (E_RNA)
where:
Base-Base interactions energy: -350.807
where: short stacking energy: -128.698
Base-Backbone interact. energy: 2.217
local terms energy: -113.413877
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -13.380
flat angles C4'-P-C4' energy: -27.891
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -31.699
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -595.886580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.886580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.059303 (E_RNA)
where:
Base-Base interactions energy: -429.557
where: short stacking energy: -159.246
Base-Backbone interact. energy: -0.028
local terms energy: -166.474658
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -32.707
flat angles C4'-P-C4' energy: -35.288
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -49.519
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: 2, replica: 4
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -581.244022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.244022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.455488 (E_RNA)
where:
Base-Base interactions energy: -420.610
where: short stacking energy: -163.671
Base-Backbone interact. energy: -1.129
local terms energy: -159.716468
where:
bonds (distance) C4'-P energy: -26.917
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -24.705
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -582.526050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.526050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.713432 (E_RNA)
where:
Base-Base interactions energy: -423.259
where: short stacking energy: -169.449
Base-Backbone interact. energy: -0.185
local terms energy: -159.269835
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -50.150
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -565.739847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.739847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.156640 (E_RNA)
where:
Base-Base interactions energy: -410.112
where: short stacking energy: -164.804
Base-Backbone interact. energy: -0.646
local terms energy: -158.412366
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -30.986
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -44.548
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.014 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -553.818158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.818158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.095518 (E_RNA)
where:
Base-Base interactions energy: -408.903
where: short stacking energy: -158.584
Base-Backbone interact. energy: -0.006
local terms energy: -145.186490
where:
bonds (distance) C4'-P energy: -25.356
bonds (distance) P-C4' energy: -20.560
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -20.090
tors. eta vs tors. theta energy: -47.440
Dist. restrs. and SS energy: 0.277 (S_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: 86
Temperature: 1.150000
Total energy: -553.954589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.954589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.226411 (E_RNA)
where:
Base-Base interactions energy: -407.124
where: short stacking energy: -161.778
Base-Backbone interact. energy: 0.728
local terms energy: -147.830058
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -25.009
flat angles C4'-P-C4' energy: -31.413
flat angles P-C4'-P energy: -17.841
tors. eta vs tors. theta energy: -45.311
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -545.328974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.328974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.791679 (E_RNA)
where:
Base-Base interactions energy: -413.025
where: short stacking energy: -155.897
Base-Backbone interact. energy: -0.027
local terms energy: -132.739437
where:
bonds (distance) C4'-P energy: -19.248
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -25.959
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -40.492
Dist. restrs. and SS energy: 0.463 (S_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: 86
Temperature: 1.250000
Total energy: -501.233310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.233310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.779523 (E_RNA)
where:
Base-Base interactions energy: -369.409
where: short stacking energy: -133.470
Base-Backbone interact. energy: -0.050
local terms energy: -132.320514
where:
bonds (distance) C4'-P energy: -21.001
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -26.885
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -38.603
Dist. restrs. and SS energy: 0.546 (S_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: 86
Temperature: 1.300000
Total energy: -481.021763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.021763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.743509 (E_RNA)
where:
Base-Base interactions energy: -356.364
where: short stacking energy: -140.148
Base-Backbone interact. energy: -0.020
local terms energy: -125.359952
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -29.809
flat angles P-C4'-P energy: -15.545
tors. eta vs tors. theta energy: -31.721
Dist. restrs. and SS energy: 0.722 (S_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: -439.715958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.715958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.796695 (E_RNA)
where:
Base-Base interactions energy: -317.895
where: short stacking energy: -104.229
Base-Backbone interact. energy: -1.108
local terms energy: -123.794373
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -25.101
flat angles C4'-P-C4' energy: -21.845
flat angles P-C4'-P energy: -18.573
tors. eta vs tors. theta energy: -35.460
Dist. restrs. and SS energy: 3.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -590.707751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.707751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.040450 (E_RNA)
where:
Base-Base interactions energy: -420.932
where: short stacking energy: -168.023
Base-Backbone interact. energy: -0.141
local terms energy: -169.967419
where:
bonds (distance) C4'-P energy: -33.529
bonds (distance) P-C4' energy: -29.686
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -49.928
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: 2, replica: 5
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -581.992768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.992768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.138966 (E_RNA)
where:
Base-Base interactions energy: -418.291
where: short stacking energy: -167.059
Base-Backbone interact. energy: -0.056
local terms energy: -163.791623
where:
bonds (distance) C4'-P energy: -30.148
bonds (distance) P-C4' energy: -28.195
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -47.581
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -566.253939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.253939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.569942 (E_RNA)
where:
Base-Base interactions energy: -409.071
where: short stacking energy: -160.682
Base-Backbone interact. energy: -0.386
local terms energy: -157.112880
where:
bonds (distance) C4'-P energy: -28.997
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -565.736514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.736514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.949941 (E_RNA)
where:
Base-Base interactions energy: -411.673
where: short stacking energy: -163.066
Base-Backbone interact. energy: 0.039
local terms energy: -154.315554
where:
bonds (distance) C4'-P energy: -22.460
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -49.438
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -551.930007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.930007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.189461 (E_RNA)
where:
Base-Base interactions energy: -400.064
where: short stacking energy: -156.535
Base-Backbone interact. energy: -0.341
local terms energy: -151.785181
where:
bonds (distance) C4'-P energy: -21.763
bonds (distance) P-C4' energy: -24.322
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -546.087412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.087412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.314242 (E_RNA)
where:
Base-Base interactions energy: -397.069
where: short stacking energy: -152.876
Base-Backbone interact. energy: -0.009
local terms energy: -149.235965
where:
bonds (distance) C4'-P energy: -25.213
bonds (distance) P-C4' energy: -25.368
flat angles C4'-P-C4' energy: -28.095
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -48.395
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: 7, replica: 9
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -549.338795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.338795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.780466 (E_RNA)
where:
Base-Base interactions energy: -397.937
where: short stacking energy: -155.534
Base-Backbone interact. energy: -0.093
local terms energy: -151.750375
where:
bonds (distance) C4'-P energy: -28.189
bonds (distance) P-C4' energy: -23.200
flat angles C4'-P-C4' energy: -33.927
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -44.450
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: 8, replica: 10
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -500.437926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.437926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.154338 (E_RNA)
where:
Base-Base interactions energy: -368.917
where: short stacking energy: -143.079
Base-Backbone interact. energy: 0.277
local terms energy: -132.513944
where:
bonds (distance) C4'-P energy: -20.157
bonds (distance) P-C4' energy: -25.834
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -38.650
Dist. restrs. and SS energy: 0.716 (S_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: 87
Temperature: 1.300000
Total energy: -482.537031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.537031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.074096 (E_RNA)
where:
Base-Base interactions energy: -363.631
where: short stacking energy: -137.779
Base-Backbone interact. energy: -0.251
local terms energy: -121.191445
where:
bonds (distance) C4'-P energy: -18.449
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -26.112
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -39.783
Dist. restrs. and SS energy: 2.537 (S_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: -425.797399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.797399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.925209 (E_RNA)
where:
Base-Base interactions energy: -308.925
where: short stacking energy: -117.824
Base-Backbone interact. energy: 3.062
local terms energy: -127.062159
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -18.500
flat angles C4'-P-C4' energy: -26.471
flat angles P-C4'-P energy: -25.217
tors. eta vs tors. theta energy: -28.879
Dist. restrs. and SS energy: 7.128 (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: 7
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -590.789703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.789703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.822466 (E_RNA)
where:
Base-Base interactions energy: -427.450
where: short stacking energy: -172.509
Base-Backbone interact. energy: -0.001
local terms energy: -163.371680
where:
bonds (distance) C4'-P energy: -24.085
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -29.855
tors. eta vs tors. theta energy: -51.257
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: 5
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -587.586184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.586184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.981085 (E_RNA)
where:
Base-Base interactions energy: -431.938
where: short stacking energy: -173.042
Base-Backbone interact. energy: -0.121
local terms energy: -155.921937
where:
bonds (distance) C4'-P energy: -26.473
bonds (distance) P-C4' energy: -24.279
flat angles C4'-P-C4' energy: -34.790
flat angles P-C4'-P energy: -23.637
tors. eta vs tors. theta energy: -46.744
Dist. restrs. and SS energy: 0.395 (S_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: 88
Temperature: 1.000000
Total energy: -573.820292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.820292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.034019 (E_RNA)
where:
Base-Base interactions energy: -415.560
where: short stacking energy: -159.484
Base-Backbone interact. energy: -0.016
local terms energy: -158.457479
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -26.796
flat angles C4'-P-C4' energy: -35.368
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -47.611
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: 4, replica: 4
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -561.357938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.357938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.459600 (E_RNA)
where:
Base-Base interactions energy: -411.090
where: short stacking energy: -153.163
Base-Backbone interact. energy: -0.008
local terms energy: -150.361936
where:
bonds (distance) C4'-P energy: -19.263
bonds (distance) P-C4' energy: -26.404
flat angles C4'-P-C4' energy: -33.825
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -49.198
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: 6
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -552.170670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.170670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.573828 (E_RNA)
where:
Base-Base interactions energy: -402.944
where: short stacking energy: -152.635
Base-Backbone interact. energy: -0.017
local terms energy: -149.613002
where:
bonds (distance) C4'-P energy: -27.264
bonds (distance) P-C4' energy: -30.063
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -16.774
tors. eta vs tors. theta energy: -41.813
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -559.287622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.287622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.691627 (E_RNA)
where:
Base-Base interactions energy: -402.490
where: short stacking energy: -158.293
Base-Backbone interact. energy: -0.001
local terms energy: -157.200874
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -29.427
flat angles C4'-P-C4' energy: -33.497
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -44.244
Dist. restrs. and SS energy: 0.404 (S_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: 88
Temperature: 1.200000
Total energy: -535.054800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.054800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.652002 (E_RNA)
where:
Base-Base interactions energy: -392.531
where: short stacking energy: -150.632
Base-Backbone interact. energy: -0.002
local terms energy: -143.119227
where:
bonds (distance) C4'-P energy: -22.008
bonds (distance) P-C4' energy: -23.878
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -43.080
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -499.421336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.421336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.902666 (E_RNA)
where:
Base-Base interactions energy: -363.473
where: short stacking energy: -144.324
Base-Backbone interact. energy: -0.011
local terms energy: -137.418626
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -30.893
flat angles C4'-P-C4' energy: -26.553
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -37.020
Dist. restrs. and SS energy: 1.481 (S_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: -457.092824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.092824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.396666 (E_RNA)
where:
Base-Base interactions energy: -334.552
where: short stacking energy: -123.010
Base-Backbone interact. energy: -1.579
local terms energy: -122.265169
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -20.167
flat angles C4'-P-C4' energy: -30.758
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -27.996
Dist. restrs. and SS energy: 1.304 (S_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: 88
Temperature: 1.350000
Total energy: -477.331825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.331825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.453245 (E_RNA)
where:
Base-Base interactions energy: -359.893
where: short stacking energy: -134.811
Base-Backbone interact. energy: -0.096
local terms energy: -118.463878
where:
bonds (distance) C4'-P energy: -19.029
bonds (distance) P-C4' energy: -18.607
flat angles C4'-P-C4' energy: -21.071
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -38.591
Dist. restrs. and SS energy: 1.121 (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: 7
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -587.845859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.845859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.359124 (E_RNA)
where:
Base-Base interactions energy: -427.396
where: short stacking energy: -168.849
Base-Backbone interact. energy: -0.001
local terms energy: -160.961541
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -35.038
flat angles P-C4'-P energy: -24.169
tors. eta vs tors. theta energy: -49.110
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -584.249068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.249068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.572326 (E_RNA)
where:
Base-Base interactions energy: -418.141
where: short stacking energy: -172.030
Base-Backbone interact. energy: -0.004
local terms energy: -166.427437
where:
bonds (distance) C4'-P energy: -25.211
bonds (distance) P-C4' energy: -33.115
flat angles C4'-P-C4' energy: -35.095
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -49.953
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -570.600775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.600775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.046052 (E_RNA)
where:
Base-Base interactions energy: -413.176
where: short stacking energy: -166.123
Base-Backbone interact. energy: -0.003
local terms energy: -157.866732
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -49.446
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -571.926913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.926913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.171074 (E_RNA)
where:
Base-Base interactions energy: -410.764
where: short stacking energy: -165.998
Base-Backbone interact. energy: -0.125
local terms energy: -161.282028
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -48.114
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -545.792224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.792224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.919573 (E_RNA)
where:
Base-Base interactions energy: -397.977
where: short stacking energy: -154.904
Base-Backbone interact. energy: -0.034
local terms energy: -147.908797
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -29.680
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -41.645
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -543.840890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.840890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.068345 (E_RNA)
where:
Base-Base interactions energy: -390.500
where: short stacking energy: -147.278
Base-Backbone interact. energy: -0.893
local terms energy: -153.221201
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -43.154
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -538.966378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.966378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.328954 (E_RNA)
where:
Base-Base interactions energy: -407.141
where: short stacking energy: -157.055
Base-Backbone interact. energy: -0.003
local terms energy: -132.184684
where:
bonds (distance) C4'-P energy: -17.266
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -27.594
flat angles P-C4'-P energy: -19.230
tors. eta vs tors. theta energy: -41.780
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -473.613609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.613609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.351487 (E_RNA)
where:
Base-Base interactions energy: -348.903
where: short stacking energy: -121.020
Base-Backbone interact. energy: 0.387
local terms energy: -127.835537
where:
bonds (distance) C4'-P energy: -19.961
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -26.092
flat angles P-C4'-P energy: -16.840
tors. eta vs tors. theta energy: -37.665
Dist. restrs. and SS energy: 2.738 (S_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: 89
Temperature: 1.300000
Total energy: -507.945725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.945725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.753657 (E_RNA)
where:
Base-Base interactions energy: -381.747
where: short stacking energy: -143.424
Base-Backbone interact. energy: 0.770
local terms energy: -127.777498
where:
bonds (distance) C4'-P energy: -23.151
bonds (distance) P-C4' energy: -24.731
flat angles C4'-P-C4' energy: -23.485
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: -37.334
Dist. restrs. and SS energy: 0.808 (S_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: 89
Temperature: 1.350000
Total energy: -474.757613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.757613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.317526 (E_RNA)
where:
Base-Base interactions energy: -366.952
where: short stacking energy: -140.744
Base-Backbone interact. energy: -0.318
local terms energy: -108.047442
where:
bonds (distance) C4'-P energy: -18.066
bonds (distance) P-C4' energy: -15.127
flat angles C4'-P-C4' energy: -24.309
flat angles P-C4'-P energy: -15.413
tors. eta vs tors. theta energy: -35.132
Dist. restrs. and SS energy: 0.560 (S_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: -578.822228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.822228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.018040 (E_RNA)
where:
Base-Base interactions energy: -431.693
where: short stacking energy: -170.120
Base-Backbone interact. energy: -0.008
local terms energy: -147.317009
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -23.150
flat angles C4'-P-C4' energy: -35.273
flat angles P-C4'-P energy: -15.744
tors. eta vs tors. theta energy: -45.293
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: 2, replica: 2
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -573.664301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.664301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.934027 (E_RNA)
where:
Base-Base interactions energy: -410.077
where: short stacking energy: -162.543
Base-Backbone interact. energy: -0.010
local terms energy: -163.846857
where:
bonds (distance) C4'-P energy: -34.415
bonds (distance) P-C4' energy: -31.253
flat angles C4'-P-C4' energy: -27.701
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -49.258
Dist. restrs. and SS energy: 0.270 (S_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: 90
Temperature: 1.000000
Total energy: -569.304982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.304982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.367766 (E_RNA)
where:
Base-Base interactions energy: -417.069
where: short stacking energy: -163.070
Base-Backbone interact. energy: 0.240
local terms energy: -152.539104
where:
bonds (distance) C4'-P energy: -19.433
bonds (distance) P-C4' energy: -30.592
flat angles C4'-P-C4' energy: -36.329
flat angles P-C4'-P energy: -21.948
tors. eta vs tors. theta energy: -44.237
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -566.601884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.601884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.671625 (E_RNA)
where:
Base-Base interactions energy: -419.154
where: short stacking energy: -164.308
Base-Backbone interact. energy: -0.000
local terms energy: -147.766648
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -22.819
flat angles C4'-P-C4' energy: -33.211
flat angles P-C4'-P energy: -26.290
tors. eta vs tors. theta energy: -44.956
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -553.117668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.117668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.225450 (E_RNA)
where:
Base-Base interactions energy: -409.396
where: short stacking energy: -160.068
Base-Backbone interact. energy: -0.001
local terms energy: -143.828940
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -44.392
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -546.236291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.236291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.800712 (E_RNA)
where:
Base-Base interactions energy: -397.017
where: short stacking energy: -157.493
Base-Backbone interact. energy: -0.001
local terms energy: -149.783566
where:
bonds (distance) C4'-P energy: -26.322
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -28.026
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -46.559
Dist. restrs. and SS energy: 0.564 (S_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: 90
Temperature: 1.200000
Total energy: -548.865705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.865705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.104540 (E_RNA)
where:
Base-Base interactions energy: -403.153
where: short stacking energy: -153.499
Base-Backbone interact. energy: -0.007
local terms energy: -145.944434
where:
bonds (distance) C4'-P energy: -20.951
bonds (distance) P-C4' energy: -23.102
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -45.787
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -500.177753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.177753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.841029 (E_RNA)
where:
Base-Base interactions energy: -357.434
where: short stacking energy: -129.621
Base-Backbone interact. energy: -0.194
local terms energy: -144.249064
where:
bonds (distance) C4'-P energy: -25.988
bonds (distance) P-C4' energy: -32.664
flat angles C4'-P-C4' energy: -26.456
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -36.328
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -536.579556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.579556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.512414 (E_RNA)
where:
Base-Base interactions energy: -395.018
where: short stacking energy: -150.318
Base-Backbone interact. energy: -0.002
local terms energy: -142.834304
where:
bonds (distance) C4'-P energy: -20.959
bonds (distance) P-C4' energy: -22.935
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -44.723
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -493.857385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.857385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.375141 (E_RNA)
where:
Base-Base interactions energy: -370.448
where: short stacking energy: -140.280
Base-Backbone interact. energy: -0.420
local terms energy: -123.506822
where:
bonds (distance) C4'-P energy: -20.377
bonds (distance) P-C4' energy: -22.673
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -9.920
tors. eta vs tors. theta energy: -40.820
Dist. restrs. and SS energy: 0.518 (S_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: -584.751903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.751903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.786359 (E_RNA)
where:
Base-Base interactions energy: -423.515
where: short stacking energy: -168.230
Base-Backbone interact. energy: -0.001
local terms energy: -161.269658
where:
bonds (distance) C4'-P energy: -26.182
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -49.483
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: 6
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -575.943102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.943102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.060085 (E_RNA)
where:
Base-Base interactions energy: -422.670
where: short stacking energy: -163.773
Base-Backbone interact. energy: -0.004
local terms energy: -153.386474
where:
bonds (distance) C4'-P energy: -26.494
bonds (distance) P-C4' energy: -22.009
flat angles C4'-P-C4' energy: -32.302
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -50.593
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: 3, replica: 2
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -579.254434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.254434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.625293 (E_RNA)
where:
Base-Base interactions energy: -423.056
where: short stacking energy: -167.011
Base-Backbone interact. energy: -0.006
local terms energy: -156.562754
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -30.232
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -22.200
tors. eta vs tors. theta energy: -46.458
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: 4, replica: 3
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -573.334006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.334006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.674750 (E_RNA)
where:
Base-Base interactions energy: -412.751
where: short stacking energy: -163.065
Base-Backbone interact. energy: -0.006
local terms energy: -160.918121
where:
bonds (distance) C4'-P energy: -24.371
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -33.795
flat angles P-C4'-P energy: -27.817
tors. eta vs tors. theta energy: -46.946
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: 5, replica: 5
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -554.503725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.503725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.605254 (E_RNA)
where:
Base-Base interactions energy: -405.973
where: short stacking energy: -163.473
Base-Backbone interact. energy: -0.348
local terms energy: -149.120182
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -18.084
flat angles C4'-P-C4' energy: -32.672
flat angles P-C4'-P energy: -17.813
tors. eta vs tors. theta energy: -51.539
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -550.616675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.616675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.872186 (E_RNA)
where:
Base-Base interactions energy: -399.761
where: short stacking energy: -150.680
Base-Backbone interact. energy: -0.083
local terms energy: -151.028675
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -44.887
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -536.527354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.527354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.865451 (E_RNA)
where:
Base-Base interactions energy: -388.625
where: short stacking energy: -147.882
Base-Backbone interact. energy: -0.496
local terms energy: -147.743944
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -31.175
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -43.936
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -537.215818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.215818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.580752 (E_RNA)
where:
Base-Base interactions energy: -393.910
where: short stacking energy: -149.945
Base-Backbone interact. energy: -0.651
local terms energy: -143.019590
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -21.942
flat angles C4'-P-C4' energy: -30.679
flat angles P-C4'-P energy: -19.345
tors. eta vs tors. theta energy: -45.312
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -464.821660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.821660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.712173 (E_RNA)
where:
Base-Base interactions energy: -342.312
where: short stacking energy: -122.558
Base-Backbone interact. energy: 3.926
local terms energy: -127.666916
where:
bonds (distance) C4'-P energy: -30.329
bonds (distance) P-C4' energy: -22.989
flat angles C4'-P-C4' energy: -27.624
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -31.640
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -507.933793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.933793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.469788 (E_RNA)
where:
Base-Base interactions energy: -368.634
where: short stacking energy: -128.521
Base-Backbone interact. energy: -0.107
local terms energy: -139.728314
where:
bonds (distance) C4'-P energy: -28.544
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -25.493
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -37.945
Dist. restrs. and SS energy: 0.536 (S_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: 92
Temperature: 0.900000
Total energy: -595.567801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.567801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.675601 (E_RNA)
where:
Base-Base interactions energy: -427.609
where: short stacking energy: -165.457
Base-Backbone interact. energy: -0.027
local terms energy: -168.039649
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -34.028
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -51.789
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -589.913267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.913267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.924250 (E_RNA)
where:
Base-Base interactions energy: -429.476
where: short stacking energy: -167.098
Base-Backbone interact. energy: -0.147
local terms energy: -160.302037
where:
bonds (distance) C4'-P energy: -26.021
bonds (distance) P-C4' energy: -28.108
flat angles C4'-P-C4' energy: -33.480
flat angles P-C4'-P energy: -26.657
tors. eta vs tors. theta energy: -46.036
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -568.273858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.273858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.684764 (E_RNA)
where:
Base-Base interactions energy: -420.769
where: short stacking energy: -164.242
Base-Backbone interact. energy: -0.256
local terms energy: -147.659878
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -14.344
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -24.547
tors. eta vs tors. theta energy: -49.344
Dist. restrs. and SS energy: 0.411 (S_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: 92
Temperature: 1.050000
Total energy: -556.444636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.444636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.693925 (E_RNA)
where:
Base-Base interactions energy: -403.796
where: short stacking energy: -160.548
Base-Backbone interact. energy: 0.268
local terms energy: -153.166039
where:
bonds (distance) C4'-P energy: -28.772
bonds (distance) P-C4' energy: -26.105
flat angles C4'-P-C4' energy: -31.397
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -46.999
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -558.484974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.484974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.723288 (E_RNA)
where:
Base-Base interactions energy: -405.388
where: short stacking energy: -161.554
Base-Backbone interact. energy: -0.000
local terms energy: -153.334890
where:
bonds (distance) C4'-P energy: -18.968
bonds (distance) P-C4' energy: -28.294
flat angles C4'-P-C4' energy: -31.629
flat angles P-C4'-P energy: -24.802
tors. eta vs tors. theta energy: -49.642
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -563.756335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.756335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.000368 (E_RNA)
where:
Base-Base interactions energy: -420.000
where: short stacking energy: -167.686
Base-Backbone interact. energy: -0.005
local terms energy: -143.995416
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -28.237
flat angles P-C4'-P energy: -19.025
tors. eta vs tors. theta energy: -49.084
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -533.940449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.940449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.547323 (E_RNA)
where:
Base-Base interactions energy: -395.159
where: short stacking energy: -158.751
Base-Backbone interact. energy: -0.604
local terms energy: -138.785001
where:
bonds (distance) C4'-P energy: -23.334
bonds (distance) P-C4' energy: -23.118
flat angles C4'-P-C4' energy: -24.221
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -45.162
Dist. restrs. and SS energy: 0.607 (S_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: 92
Temperature: 1.250000
Total energy: -524.556868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.556868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.255514 (E_RNA)
where:
Base-Base interactions energy: -381.158
where: short stacking energy: -146.501
Base-Backbone interact. energy: -0.313
local terms energy: -143.784717
where:
bonds (distance) C4'-P energy: -25.196
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -21.187
tors. eta vs tors. theta energy: -44.045
Dist. restrs. and SS energy: 0.699 (S_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: 92
Temperature: 1.300000
Total energy: -505.299661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.299661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.826257 (E_RNA)
where:
Base-Base interactions energy: -378.797
where: short stacking energy: -144.900
Base-Backbone interact. energy: -0.124
local terms energy: -128.572662
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -25.567
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -41.791
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -463.019459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.019459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.287615 (E_RNA)
where:
Base-Base interactions energy: -350.524
where: short stacking energy: -123.411
Base-Backbone interact. energy: -0.042
local terms energy: -115.721075
where:
bonds (distance) C4'-P energy: -26.027
bonds (distance) P-C4' energy: -21.196
flat angles C4'-P-C4' energy: -24.880
flat angles P-C4'-P energy: -7.229
tors. eta vs tors. theta energy: -36.389
Dist. restrs. and SS energy: 3.268 (S_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: 93
Temperature: 0.900000
Total energy: -590.571933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.571933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.863011 (E_RNA)
where:
Base-Base interactions energy: -426.692
where: short stacking energy: -173.446
Base-Backbone interact. energy: -0.002
local terms energy: -164.169015
where:
bonds (distance) C4'-P energy: -29.495
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -49.172
Dist. restrs. and SS energy: 0.291 (S_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: -577.805547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.805547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.075639 (E_RNA)
where:
Base-Base interactions energy: -423.229
where: short stacking energy: -164.281
Base-Backbone interact. energy: -0.001
local terms energy: -154.845209
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -27.536
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -48.556
Dist. restrs. and SS energy: 0.270 (S_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: 93
Temperature: 1.000000
Total energy: -565.095729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.095729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.404344 (E_RNA)
where:
Base-Base interactions energy: -410.358
where: short stacking energy: -155.830
Base-Backbone interact. energy: -0.063
local terms energy: -154.983483
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -26.246
tors. eta vs tors. theta energy: -46.911
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: 4, replica: 2
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -568.870160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.870160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.870160 (E_RNA)
where:
Base-Base interactions energy: -418.080
where: short stacking energy: -165.726
Base-Backbone interact. energy: -0.057
local terms energy: -150.992565
where:
bonds (distance) C4'-P energy: -21.266
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -44.382
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -568.909864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.909864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.160855 (E_RNA)
where:
Base-Base interactions energy: -418.332
where: short stacking energy: -164.595
Base-Backbone interact. energy: -0.008
local terms energy: -150.819957
where:
bonds (distance) C4'-P energy: -21.206
bonds (distance) P-C4' energy: -21.945
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -25.765
tors. eta vs tors. theta energy: -48.707
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -536.856822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.856822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.266593 (E_RNA)
where:
Base-Base interactions energy: -400.090
where: short stacking energy: -153.836
Base-Backbone interact. energy: -0.003
local terms energy: -137.796841
where:
bonds (distance) C4'-P energy: -23.994
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -22.362
flat angles P-C4'-P energy: -19.873
tors. eta vs tors. theta energy: -44.122
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -540.662720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.662720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.006850 (E_RNA)
where:
Base-Base interactions energy: -386.328
where: short stacking energy: -154.309
Base-Backbone interact. energy: -0.015
local terms energy: -154.663670
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -24.362
flat angles C4'-P-C4' energy: -30.700
flat angles P-C4'-P energy: -24.072
tors. eta vs tors. theta energy: -47.496
Dist. restrs. and SS energy: 0.344 (S_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: 93
Temperature: 1.250000
Total energy: -527.457661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.457661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.951085 (E_RNA)
where:
Base-Base interactions energy: -393.288
where: short stacking energy: -153.712
Base-Backbone interact. energy: 0.033
local terms energy: -134.696027
where:
bonds (distance) C4'-P energy: -15.209
bonds (distance) P-C4' energy: -23.589
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -44.612
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -532.939261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.939261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.813305 (E_RNA)
where:
Base-Base interactions energy: -385.370
where: short stacking energy: -149.362
Base-Backbone interact. energy: -0.008
local terms energy: -148.435250
where:
bonds (distance) C4'-P energy: -23.467
bonds (distance) P-C4' energy: -22.955
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -47.199
Dist. restrs. and SS energy: 0.874 (S_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: -452.986620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.986620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.580923 (E_RNA)
where:
Base-Base interactions energy: -348.940
where: short stacking energy: -129.614
Base-Backbone interact. energy: 0.987
local terms energy: -109.627632
where:
bonds (distance) C4'-P energy: -15.588
bonds (distance) P-C4' energy: -13.392
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -36.356
Dist. restrs. and SS energy: 4.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -590.676721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.676721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.832393 (E_RNA)
where:
Base-Base interactions energy: -427.874
where: short stacking energy: -168.053
Base-Backbone interact. energy: -0.002
local terms energy: -162.956057
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -23.518
tors. eta vs tors. theta energy: -50.064
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -567.976941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.976941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.228535 (E_RNA)
where:
Base-Base interactions energy: -416.255
where: short stacking energy: -161.533
Base-Backbone interact. energy: -0.392
local terms energy: -151.582392
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -41.388
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -572.763943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.763943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.807104 (E_RNA)
where:
Base-Base interactions energy: -417.065
where: short stacking energy: -162.392
Base-Backbone interact. energy: -0.237
local terms energy: -155.505006
where:
bonds (distance) C4'-P energy: -27.096
bonds (distance) P-C4' energy: -23.710
flat angles C4'-P-C4' energy: -32.926
flat angles P-C4'-P energy: -26.279
tors. eta vs tors. theta energy: -45.495
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -560.358076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.358076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.833454 (E_RNA)
where:
Base-Base interactions energy: -418.796
where: short stacking energy: -168.983
Base-Backbone interact. energy: -0.170
local terms energy: -141.867869
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -17.845
tors. eta vs tors. theta energy: -46.416
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -554.380850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.380850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.974856 (E_RNA)
where:
Base-Base interactions energy: -407.798
where: short stacking energy: -162.726
Base-Backbone interact. energy: -0.022
local terms energy: -147.155501
where:
bonds (distance) C4'-P energy: -25.016
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -27.196
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -48.504
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -546.899034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.899034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.575293 (E_RNA)
where:
Base-Base interactions energy: -399.886
where: short stacking energy: -154.735
Base-Backbone interact. energy: -0.003
local terms energy: -147.685981
where:
bonds (distance) C4'-P energy: -30.771
bonds (distance) P-C4' energy: -23.821
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -41.451
Dist. restrs. and SS energy: 0.676 (S_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: -538.882827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.882827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.285387 (E_RNA)
where:
Base-Base interactions energy: -394.970
where: short stacking energy: -148.962
Base-Backbone interact. energy: -0.022
local terms energy: -144.293478
where:
bonds (distance) C4'-P energy: -23.456
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -27.165
flat angles P-C4'-P energy: -25.211
tors. eta vs tors. theta energy: -43.894
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -538.672061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.672061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.828534 (E_RNA)
where:
Base-Base interactions energy: -387.641
where: short stacking energy: -144.266
Base-Backbone interact. energy: -0.631
local terms energy: -153.269690
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -27.387
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -48.809
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -526.005392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.005392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.315155 (E_RNA)
where:
Base-Base interactions energy: -390.915
where: short stacking energy: -147.214
Base-Backbone interact. energy: -0.002
local terms energy: -135.397331
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -26.154
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -17.355
tors. eta vs tors. theta energy: -42.331
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -465.909202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.909202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.232266 (E_RNA)
where:
Base-Base interactions energy: -347.185
where: short stacking energy: -131.470
Base-Backbone interact. energy: -0.551
local terms energy: -119.496136
where:
bonds (distance) C4'-P energy: -25.069
bonds (distance) P-C4' energy: -19.318
flat angles C4'-P-C4' energy: -24.533
flat angles P-C4'-P energy: -14.613
tors. eta vs tors. theta energy: -35.964
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -591.062728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.062728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.323824 (E_RNA)
where:
Base-Base interactions energy: -418.239
where: short stacking energy: -173.231
Base-Backbone interact. energy: -0.124
local terms energy: -172.960367
where:
bonds (distance) C4'-P energy: -29.191
bonds (distance) P-C4' energy: -32.000
flat angles C4'-P-C4' energy: -34.270
flat angles P-C4'-P energy: -28.790
tors. eta vs tors. theta energy: -48.709
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -575.335325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.335325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.502372 (E_RNA)
where:
Base-Base interactions energy: -417.503
where: short stacking energy: -155.294
Base-Backbone interact. energy: 0.046
local terms energy: -158.045555
where:
bonds (distance) C4'-P energy: -32.255
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -45.064
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: 3, replica: 7
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -567.765729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.765729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.927074 (E_RNA)
where:
Base-Base interactions energy: -423.156
where: short stacking energy: -167.942
Base-Backbone interact. energy: -0.005
local terms energy: -144.789836
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -21.083
flat angles C4'-P-C4' energy: -25.711
flat angles P-C4'-P energy: -23.852
tors. eta vs tors. theta energy: -48.953
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -548.503966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.503966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.662445 (E_RNA)
where:
Base-Base interactions energy: -405.190
where: short stacking energy: -158.087
Base-Backbone interact. energy: -0.128
local terms energy: -143.663862
where:
bonds (distance) C4'-P energy: -17.115
bonds (distance) P-C4' energy: -32.538
flat angles C4'-P-C4' energy: -27.826
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -45.011
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -557.405025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.405025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.655514 (E_RNA)
where:
Base-Base interactions energy: -404.178
where: short stacking energy: -155.126
Base-Backbone interact. energy: -0.057
local terms energy: -153.420832
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -26.599
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -19.175
tors. eta vs tors. theta energy: -48.658
Dist. restrs. and SS energy: 0.250 (S_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: -553.079860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.079860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.193137 (E_RNA)
where:
Base-Base interactions energy: -399.508
where: short stacking energy: -147.613
Base-Backbone interact. energy: -0.294
local terms energy: -153.391580
where:
bonds (distance) C4'-P energy: -24.867
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -33.697
flat angles P-C4'-P energy: -21.770
tors. eta vs tors. theta energy: -42.825
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -546.770733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.770733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.191410 (E_RNA)
where:
Base-Base interactions energy: -401.026
where: short stacking energy: -154.936
Base-Backbone interact. energy: -0.457
local terms energy: -145.708831
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -25.602
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -18.538
tors. eta vs tors. theta energy: -45.271
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -542.972400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.972400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.298899 (E_RNA)
where:
Base-Base interactions energy: -400.211
where: short stacking energy: -155.267
Base-Backbone interact. energy: -0.001
local terms energy: -143.894532
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -23.346
flat angles C4'-P-C4' energy: -28.669
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -47.127
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -527.934767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.934767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.391798 (E_RNA)
where:
Base-Base interactions energy: -392.724
where: short stacking energy: -153.622
Base-Backbone interact. energy: -0.228
local terms energy: -135.439961
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -18.712
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -40.058
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -451.618950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.618950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.627734 (E_RNA)
where:
Base-Base interactions energy: -335.909
where: short stacking energy: -123.967
Base-Backbone interact. energy: -0.109
local terms energy: -116.609053
where:
bonds (distance) C4'-P energy: -22.223
bonds (distance) P-C4' energy: -16.852
flat angles C4'-P-C4' energy: -25.519
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -31.852
Dist. restrs. and SS energy: 1.009 (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: 6
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -588.701204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.701204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.792554 (E_RNA)
where:
Base-Base interactions energy: -428.601
where: short stacking energy: -173.699
Base-Backbone interact. energy: -0.001
local terms energy: -160.190037
where:
bonds (distance) C4'-P energy: -22.878
bonds (distance) P-C4' energy: -31.950
flat angles C4'-P-C4' energy: -29.273
flat angles P-C4'-P energy: -24.398
tors. eta vs tors. theta energy: -51.692
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -583.024370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.024370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.284035 (E_RNA)
where:
Base-Base interactions energy: -428.337
where: short stacking energy: -172.429
Base-Backbone interact. energy: -0.005
local terms energy: -154.942326
where:
bonds (distance) C4'-P energy: -23.758
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -45.140
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: 3, replica: 7
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -571.772231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.772231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.147148 (E_RNA)
where:
Base-Base interactions energy: -417.058
where: short stacking energy: -165.706
Base-Backbone interact. energy: -0.002
local terms energy: -155.086371
where:
bonds (distance) C4'-P energy: -32.344
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -27.015
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: -46.524
Dist. restrs. and SS energy: 0.375 (S_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: 96
Temperature: 1.050000
Total energy: -554.168584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.168584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.199040 (E_RNA)
where:
Base-Base interactions energy: -418.305
where: short stacking energy: -160.071
Base-Backbone interact. energy: -0.013
local terms energy: -136.009813
where:
bonds (distance) C4'-P energy: -19.581
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -16.222
tors. eta vs tors. theta energy: -41.730
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -558.054529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.054529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.151158 (E_RNA)
where:
Base-Base interactions energy: -405.275
where: short stacking energy: -161.006
Base-Backbone interact. energy: -0.004
local terms energy: -152.872373
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -20.711
tors. eta vs tors. theta energy: -48.005
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: 6, replica: 2
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -546.843937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.843937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.300390 (E_RNA)
where:
Base-Base interactions energy: -405.274
where: short stacking energy: -158.940
Base-Backbone interact. energy: -0.017
local terms energy: -142.009434
where:
bonds (distance) C4'-P energy: -28.637
bonds (distance) P-C4' energy: -20.535
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -45.465
Dist. restrs. and SS energy: 0.456 (S_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: 96
Temperature: 1.200000
Total energy: -541.412124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.412124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.488002 (E_RNA)
where:
Base-Base interactions energy: -398.708
where: short stacking energy: -159.244
Base-Backbone interact. energy: -0.003
local terms energy: -146.084272
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -27.919
flat angles C4'-P-C4' energy: -33.205
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -46.017
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.307 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -549.216739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.216739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.299353 (E_RNA)
where:
Base-Base interactions energy: -410.768
where: short stacking energy: -160.549
Base-Backbone interact. energy: -0.001
local terms energy: -138.918043
where:
bonds (distance) C4'-P energy: -18.607
bonds (distance) P-C4' energy: -20.260
flat angles C4'-P-C4' energy: -34.233
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: -43.647
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -529.678780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.678780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.048484 (E_RNA)
where:
Base-Base interactions energy: -391.721
where: short stacking energy: -153.740
Base-Backbone interact. energy: -0.089
local terms energy: -138.238795
where:
bonds (distance) C4'-P energy: -20.205
bonds (distance) P-C4' energy: -21.543
flat angles C4'-P-C4' energy: -30.463
flat angles P-C4'-P energy: -19.564
tors. eta vs tors. theta energy: -46.464
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -461.481635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.481635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.395843 (E_RNA)
where:
Base-Base interactions energy: -348.306
where: short stacking energy: -132.687
Base-Backbone interact. energy: -0.043
local terms energy: -114.046713
where:
bonds (distance) C4'-P energy: -20.414
bonds (distance) P-C4' energy: -25.082
flat angles C4'-P-C4' energy: -20.341
flat angles P-C4'-P energy: -15.213
tors. eta vs tors. theta energy: -32.997
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -590.631349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.631349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.887512 (E_RNA)
where:
Base-Base interactions energy: -428.246
where: short stacking energy: -171.711
Base-Backbone interact. energy: -0.102
local terms energy: -162.539825
where:
bonds (distance) C4'-P energy: -30.131
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -35.993
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -46.203
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -582.330585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.330585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.706655 (E_RNA)
where:
Base-Base interactions energy: -427.368
where: short stacking energy: -168.565
Base-Backbone interact. energy: -0.001
local terms energy: -155.338122
where:
bonds (distance) C4'-P energy: -24.157
bonds (distance) P-C4' energy: -25.742
flat angles C4'-P-C4' energy: -31.977
flat angles P-C4'-P energy: -25.253
tors. eta vs tors. theta energy: -48.208
Dist. restrs. and SS energy: 0.376 (S_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: -568.667349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.667349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.961617 (E_RNA)
where:
Base-Base interactions energy: -407.952
where: short stacking energy: -157.504
Base-Backbone interact. energy: -1.225
local terms energy: -160.506324
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -23.725
tors. eta vs tors. theta energy: -46.898
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -566.300362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.300362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.679717 (E_RNA)
where:
Base-Base interactions energy: -410.406
where: short stacking energy: -164.241
Base-Backbone interact. energy: -0.203
local terms energy: -156.070811
where:
bonds (distance) C4'-P energy: -31.139
bonds (distance) P-C4' energy: -22.473
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -50.144
Dist. restrs. and SS energy: 0.379 (S_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: 97
Temperature: 1.100000
Total energy: -551.339404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.339404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.570812 (E_RNA)
where:
Base-Base interactions energy: -412.201
where: short stacking energy: -167.273
Base-Backbone interact. energy: -0.026
local terms energy: -139.343649
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -21.406
flat angles C4'-P-C4' energy: -28.323
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -47.911
Dist. restrs. and SS energy: 0.231 (S_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: 97
Temperature: 1.150000
Total energy: -539.531839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.531839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.864693 (E_RNA)
where:
Base-Base interactions energy: -396.192
where: short stacking energy: -148.823
Base-Backbone interact. energy: -0.387
local terms energy: -144.512126
where:
bonds (distance) C4'-P energy: -21.612
bonds (distance) P-C4' energy: -31.549
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -16.789
tors. eta vs tors. theta energy: -45.428
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -542.882705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.882705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.069244 (E_RNA)
where:
Base-Base interactions energy: -405.036
where: short stacking energy: -158.343
Base-Backbone interact. energy: 0.392
local terms energy: -138.425037
where:
bonds (distance) C4'-P energy: -18.394
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -29.173
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -43.302
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -538.365275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.365275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.186014 (E_RNA)
where:
Base-Base interactions energy: -392.035
where: short stacking energy: -151.414
Base-Backbone interact. energy: -0.412
local terms energy: -146.739087
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -33.207
flat angles C4'-P-C4' energy: -28.318
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -43.328
Dist. restrs. and SS energy: 0.821 (S_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: 97
Temperature: 1.300000
Total energy: -533.501097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.501097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.153068 (E_RNA)
where:
Base-Base interactions energy: -389.623
where: short stacking energy: -148.544
Base-Backbone interact. energy: -0.288
local terms energy: -144.241333
where:
bonds (distance) C4'-P energy: -21.762
bonds (distance) P-C4' energy: -29.190
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -43.808
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -456.723508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.723508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.459829 (E_RNA)
where:
Base-Base interactions energy: -334.908
where: short stacking energy: -118.978
Base-Backbone interact. energy: -1.003
local terms energy: -128.548801
where:
bonds (distance) C4'-P energy: -21.975
bonds (distance) P-C4' energy: -23.872
flat angles C4'-P-C4' energy: -26.056
flat angles P-C4'-P energy: -25.875
tors. eta vs tors. theta energy: -30.771
Dist. restrs. and SS energy: 7.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -588.390997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.390997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.706070 (E_RNA)
where:
Base-Base interactions energy: -430.645
where: short stacking energy: -170.492
Base-Backbone interact. energy: -0.001
local terms energy: -158.059959
where:
bonds (distance) C4'-P energy: -20.419
bonds (distance) P-C4' energy: -28.886
flat angles C4'-P-C4' energy: -34.639
flat angles P-C4'-P energy: -24.825
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -581.425304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.425304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.763663 (E_RNA)
where:
Base-Base interactions energy: -416.525
where: short stacking energy: -165.775
Base-Backbone interact. energy: -0.005
local terms energy: -165.233758
where:
bonds (distance) C4'-P energy: -28.043
bonds (distance) P-C4' energy: -32.538
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -574.609048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.609048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.856972 (E_RNA)
where:
Base-Base interactions energy: -418.495
where: short stacking energy: -170.207
Base-Backbone interact. energy: -0.289
local terms energy: -156.072712
where:
bonds (distance) C4'-P energy: -27.089
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -18.494
tors. eta vs tors. theta energy: -48.238
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -565.204867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.204867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.417125 (E_RNA)
where:
Base-Base interactions energy: -410.855
where: short stacking energy: -160.082
Base-Backbone interact. energy: -0.681
local terms energy: -153.880649
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -28.128
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -24.406
tors. eta vs tors. theta energy: -50.355
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -525.846431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.846431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.022733 (E_RNA)
where:
Base-Base interactions energy: -389.203
where: short stacking energy: -148.537
Base-Backbone interact. energy: 1.343
local terms energy: -138.858713
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -28.743
flat angles P-C4'-P energy: -16.906
tors. eta vs tors. theta energy: -40.432
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -539.311052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.311052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.559219 (E_RNA)
where:
Base-Base interactions energy: -399.706
where: short stacking energy: -155.688
Base-Backbone interact. energy: -0.324
local terms energy: -139.529958
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -23.666
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -14.852
tors. eta vs tors. theta energy: -45.963
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -533.876100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.876100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.175455 (E_RNA)
where:
Base-Base interactions energy: -390.341
where: short stacking energy: -154.183
Base-Backbone interact. energy: -0.250
local terms energy: -143.584178
where:
bonds (distance) C4'-P energy: -24.292
bonds (distance) P-C4' energy: -25.779
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -41.247
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -522.379758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.379758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.906419 (E_RNA)
where:
Base-Base interactions energy: -386.519
where: short stacking energy: -151.564
Base-Backbone interact. energy: -0.217
local terms energy: -136.171223
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -22.567
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -36.541
Dist. restrs. and SS energy: 0.527 (S_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: 98
Temperature: 1.300000
Total energy: -525.061677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.061677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.402774 (E_RNA)
where:
Base-Base interactions energy: -380.915
where: short stacking energy: -144.982
Base-Backbone interact. energy: -0.042
local terms energy: -144.445874
where:
bonds (distance) C4'-P energy: -23.079
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -27.600
flat angles P-C4'-P energy: -17.942
tors. eta vs tors. theta energy: -46.113
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: 10, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -444.791358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.791358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.470141 (E_RNA)
where:
Base-Base interactions energy: -332.874
where: short stacking energy: -123.041
Base-Backbone interact. energy: -0.870
local terms energy: -111.725958
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -19.434
flat angles C4'-P-C4' energy: -28.256
flat angles P-C4'-P energy: -15.940
tors. eta vs tors. theta energy: -31.088
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -586.227068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.227068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.494677 (E_RNA)
where:
Base-Base interactions energy: -422.096
where: short stacking energy: -165.114
Base-Backbone interact. energy: -0.019
local terms energy: -164.451566
where:
bonds (distance) C4'-P energy: -29.154
bonds (distance) P-C4' energy: -30.588
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -44.438
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -583.889436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.889436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.065438 (E_RNA)
where:
Base-Base interactions energy: -419.320
where: short stacking energy: -166.230
Base-Backbone interact. energy: -0.156
local terms energy: -165.971091
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -30.899
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -26.362
tors. eta vs tors. theta energy: -46.817
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -573.721349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.721349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.881498 (E_RNA)
where:
Base-Base interactions energy: -421.991
where: short stacking energy: -168.191
Base-Backbone interact. energy: -0.002
local terms energy: -151.888276
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -23.071
flat angles C4'-P-C4' energy: -26.875
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -49.086
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: 7
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -557.443292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.443292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.943696 (E_RNA)
where:
Base-Base interactions energy: -404.335
where: short stacking energy: -154.593
Base-Backbone interact. energy: -0.249
local terms energy: -153.359996
where:
bonds (distance) C4'-P energy: -31.860
bonds (distance) P-C4' energy: -23.454
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -17.929
tors. eta vs tors. theta energy: -51.590
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -533.548399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.548399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.979237 (E_RNA)
where:
Base-Base interactions energy: -396.067
where: short stacking energy: -156.430
Base-Backbone interact. energy: -0.434
local terms energy: -137.650721
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -26.932
flat angles C4'-P-C4' energy: -23.111
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -44.341
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -557.259926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.259926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.674499 (E_RNA)
where:
Base-Base interactions energy: -404.921
where: short stacking energy: -156.401
Base-Backbone interact. energy: -0.239
local terms energy: -152.514007
where:
bonds (distance) C4'-P energy: -21.243
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -34.571
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -49.162
Dist. restrs. and SS energy: 0.415 (S_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: 99
Temperature: 1.200000
Total energy: -535.744504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.744504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.359427 (E_RNA)
where:
Base-Base interactions energy: -396.038
where: short stacking energy: -160.085
Base-Backbone interact. energy: -0.084
local terms energy: -141.041635
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -24.561
flat angles P-C4'-P energy: -15.489
tors. eta vs tors. theta energy: -44.886
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -513.405260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.405260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.619728 (E_RNA)
where:
Base-Base interactions energy: -386.456
where: short stacking energy: -145.843
Base-Backbone interact. energy: -0.012
local terms energy: -127.151700
where:
bonds (distance) C4'-P energy: -17.279
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -26.690
flat angles P-C4'-P energy: -13.015
tors. eta vs tors. theta energy: -39.685
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: 9, replica: 2
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -519.267877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.267877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.824080 (E_RNA)
where:
Base-Base interactions energy: -387.977
where: short stacking energy: -149.058
Base-Backbone interact. energy: -0.003
local terms energy: -131.857449
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -14.623
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -43.152
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -465.322179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.322179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.599224 (E_RNA)
where:
Base-Base interactions energy: -342.405
where: short stacking energy: -120.991
Base-Backbone interact. energy: 2.281
local terms energy: -126.475005
where:
bonds (distance) C4'-P energy: -18.095
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -37.761
Dist. restrs. and SS energy: 1.277 (S_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: 100
Temperature: 0.900000
Total energy: -583.207683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.207683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.420342 (E_RNA)
where:
Base-Base interactions energy: -417.850
where: short stacking energy: -166.871
Base-Backbone interact. energy: -0.003
local terms energy: -165.567704
where:
bonds (distance) C4'-P energy: -31.082
bonds (distance) P-C4' energy: -32.127
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -46.118
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -574.667731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.667731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.107875 (E_RNA)
where:
Base-Base interactions energy: -419.709
where: short stacking energy: -164.991
Base-Backbone interact. energy: -0.001
local terms energy: -155.398303
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -48.583
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -568.125790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.125790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.293978 (E_RNA)
where:
Base-Base interactions energy: -420.343
where: short stacking energy: -160.493
Base-Backbone interact. energy: -0.010
local terms energy: -147.941343
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -27.557
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -42.994
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -570.251169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.251169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.502953 (E_RNA)
where:
Base-Base interactions energy: -414.436
where: short stacking energy: -166.146
Base-Backbone interact. energy: -0.018
local terms energy: -156.049566
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -558.024774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.024774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.266016 (E_RNA)
where:
Base-Base interactions energy: -405.871
where: short stacking energy: -156.016
Base-Backbone interact. energy: 0.306
local terms energy: -152.701109
where:
bonds (distance) C4'-P energy: -26.287
bonds (distance) P-C4' energy: -28.483
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -47.285
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: 6, replica: 4
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -540.920605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.920605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.055265 (E_RNA)
where:
Base-Base interactions energy: -406.198
where: short stacking energy: -154.893
Base-Backbone interact. energy: -0.045
local terms energy: -134.812958
where:
bonds (distance) C4'-P energy: -22.810
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -26.043
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: -44.337
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: 1
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -523.363681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.363681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.828504 (E_RNA)
where:
Base-Base interactions energy: -395.905
where: short stacking energy: -151.716
Base-Backbone interact. energy: -0.846
local terms energy: -127.077954
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -20.484
flat angles C4'-P-C4' energy: -26.199
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -42.807
Dist. restrs. and SS energy: 0.465 (S_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: 100
Temperature: 1.250000
Total energy: -512.109364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.109364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.379940 (E_RNA)
where:
Base-Base interactions energy: -372.566
where: short stacking energy: -139.531
Base-Backbone interact. energy: -1.116
local terms energy: -138.697862
where:
bonds (distance) C4'-P energy: -25.659
bonds (distance) P-C4' energy: -27.945
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -19.027
tors. eta vs tors. theta energy: -35.189
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: 100
Temperature: 1.300000
Total energy: -535.226295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.226295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.226512 (E_RNA)
where:
Base-Base interactions energy: -391.064
where: short stacking energy: -152.672
Base-Backbone interact. energy: -0.001
local terms energy: -145.161511
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -24.141
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -15.651
tors. eta vs tors. theta energy: -46.209
Dist. restrs. and SS energy: 1.000 (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: 100
Temperature: 1.350000
Total energy: -462.619640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.619640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.869565 (E_RNA)
where:
Base-Base interactions energy: -343.032
where: short stacking energy: -123.365
Base-Backbone interact. energy: 0.439
local terms energy: -121.276127
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -17.603
flat angles C4'-P-C4' energy: -27.367
flat angles P-C4'-P energy: -14.366
tors. eta vs tors. theta energy: -36.081
Dist. restrs. and SS energy: 1.250 (S_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: 101
Temperature: 0.900000
Total energy: -585.370484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.370484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.959827 (E_RNA)
where:
Base-Base interactions energy: -421.263
where: short stacking energy: -168.310
Base-Backbone interact. energy: -0.001
local terms energy: -164.695889
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -32.828
flat angles P-C4'-P energy: -29.946
tors. eta vs tors. theta energy: -50.599
Dist. restrs. and SS energy: 0.589 (S_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: 101
Temperature: 0.950000
Total energy: -583.702186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.702186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.859166 (E_RNA)
where:
Base-Base interactions energy: -426.870
where: short stacking energy: -165.535
Base-Backbone interact. energy: -0.002
local terms energy: -157.983067
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -28.260
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -24.268
tors. eta vs tors. theta energy: -50.163
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -575.001428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.001428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.471830 (E_RNA)
where:
Base-Base interactions energy: -412.351
where: short stacking energy: -165.228
Base-Backbone interact. energy: -0.005
local terms energy: -163.115909
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -31.901
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -46.295
Dist. restrs. and SS energy: 0.470 (S_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: 101
Temperature: 1.050000
Total energy: -572.387537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.387537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.668414 (E_RNA)
where:
Base-Base interactions energy: -415.844
where: short stacking energy: -164.128
Base-Backbone interact. energy: -0.047
local terms energy: -156.777694
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -22.182
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -47.392
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: 5, replica: 6
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -565.293817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.293817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.665912 (E_RNA)
where:
Base-Base interactions energy: -412.022
where: short stacking energy: -168.989
Base-Backbone interact. energy: -0.006
local terms energy: -153.637873
where:
bonds (distance) C4'-P energy: -23.239
bonds (distance) P-C4' energy: -29.650
flat angles C4'-P-C4' energy: -28.889
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -50.768
Dist. restrs. and SS energy: 0.372 (S_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: 101
Temperature: 1.150000
Total energy: -544.646652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.646652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.930889 (E_RNA)
where:
Base-Base interactions energy: -407.702
where: short stacking energy: -160.132
Base-Backbone interact. energy: -0.001
local terms energy: -137.227847
where:
bonds (distance) C4'-P energy: -20.310
bonds (distance) P-C4' energy: -18.672
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -45.758
Dist. restrs. and SS energy: 0.284 (S_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: 101
Temperature: 1.200000
Total energy: -533.987710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.987710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.574229 (E_RNA)
where:
Base-Base interactions energy: -396.386
where: short stacking energy: -152.265
Base-Backbone interact. energy: -0.072
local terms energy: -138.116216
where:
bonds (distance) C4'-P energy: -20.359
bonds (distance) P-C4' energy: -22.723
flat angles C4'-P-C4' energy: -26.332
flat angles P-C4'-P energy: -22.406
tors. eta vs tors. theta energy: -46.297
Dist. restrs. and SS energy: 0.587 (S_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: 101
Temperature: 1.250000
Total energy: -522.170867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.170867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.709738 (E_RNA)
where:
Base-Base interactions energy: -388.568
where: short stacking energy: -145.259
Base-Backbone interact. energy: -0.038
local terms energy: -134.103783
where:
bonds (distance) C4'-P energy: -17.354
bonds (distance) P-C4' energy: -25.253
flat angles C4'-P-C4' energy: -28.224
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -42.015
Dist. restrs. and SS energy: 0.539 (S_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: 101
Temperature: 1.300000
Total energy: -509.296032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.296032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.303693 (E_RNA)
where:
Base-Base interactions energy: -376.907
where: short stacking energy: -147.509
Base-Backbone interact. energy: -0.401
local terms energy: -132.995568
where:
bonds (distance) C4'-P energy: -20.297
bonds (distance) P-C4' energy: -26.659
flat angles C4'-P-C4' energy: -25.899
flat angles P-C4'-P energy: -17.519
tors. eta vs tors. theta energy: -42.621
Dist. restrs. and SS energy: 1.008 (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: 101
Temperature: 1.350000
Total energy: -435.820527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.820527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.400232 (E_RNA)
where:
Base-Base interactions energy: -316.476
where: short stacking energy: -119.653
Base-Backbone interact. energy: -0.696
local terms energy: -120.228350
where:
bonds (distance) C4'-P energy: -18.839
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -25.938
flat angles P-C4'-P energy: -23.712
tors. eta vs tors. theta energy: -25.674
Dist. restrs. and SS energy: 1.580 (S_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: 102
Temperature: 0.900000
Total energy: -595.976287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.976287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.075132 (E_RNA)
where:
Base-Base interactions energy: -432.991
where: short stacking energy: -172.698
Base-Backbone interact. energy: -0.003
local terms energy: -163.709716
where:
bonds (distance) C4'-P energy: -24.751
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -23.975
tors. eta vs tors. theta energy: -49.955
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -585.602210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.602210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.033368 (E_RNA)
where:
Base-Base interactions energy: -418.259
where: short stacking energy: -165.665
Base-Backbone interact. energy: -0.297
local terms energy: -167.477193
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -31.811
flat angles C4'-P-C4' energy: -34.570
flat angles P-C4'-P energy: -25.950
tors. eta vs tors. theta energy: -47.327
Dist. restrs. and SS energy: 0.431 (S_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: 102
Temperature: 1.000000
Total energy: -574.132927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.132927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.458567 (E_RNA)
where:
Base-Base interactions energy: -414.599
where: short stacking energy: -157.972
Base-Backbone interact. energy: -0.021
local terms energy: -159.838566
where:
bonds (distance) C4'-P energy: -29.363
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -34.117
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -48.445
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -567.752191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.752191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.009825 (E_RNA)
where:
Base-Base interactions energy: -410.078
where: short stacking energy: -163.714
Base-Backbone interact. energy: -0.111
local terms energy: -157.821315
where:
bonds (distance) C4'-P energy: -25.306
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -34.087
flat angles P-C4'-P energy: -22.167
tors. eta vs tors. theta energy: -48.025
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -559.562109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.562109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.754525 (E_RNA)
where:
Base-Base interactions energy: -416.776
where: short stacking energy: -165.712
Base-Backbone interact. energy: -0.043
local terms energy: -142.935575
where:
bonds (distance) C4'-P energy: -20.053
bonds (distance) P-C4' energy: -23.577
flat angles C4'-P-C4' energy: -28.768
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -50.861
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -533.945804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.945804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.343596 (E_RNA)
where:
Base-Base interactions energy: -396.676
where: short stacking energy: -156.108
Base-Backbone interact. energy: -0.343
local terms energy: -137.324697
where:
bonds (distance) C4'-P energy: -21.991
bonds (distance) P-C4' energy: -22.432
flat angles C4'-P-C4' energy: -26.408
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -44.065
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -533.645105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.645105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.113876 (E_RNA)
where:
Base-Base interactions energy: -392.007
where: short stacking energy: -154.982
Base-Backbone interact. energy: 1.625
local terms energy: -143.731638
where:
bonds (distance) C4'-P energy: -28.412
bonds (distance) P-C4' energy: -19.128
flat angles C4'-P-C4' energy: -28.841
flat angles P-C4'-P energy: -21.425
tors. eta vs tors. theta energy: -45.926
Dist. restrs. and SS energy: 0.469 (S_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: 102
Temperature: 1.250000
Total energy: -545.084644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.084644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.195314 (E_RNA)
where:
Base-Base interactions energy: -397.045
where: short stacking energy: -158.545
Base-Backbone interact. energy: -0.251
local terms energy: -147.900067
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -20.162
flat angles C4'-P-C4' energy: -29.966
flat angles P-C4'-P energy: -25.025
tors. eta vs tors. theta energy: -44.239
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: 9, replica: 8
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -449.310272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.310272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.891701 (E_RNA)
where:
Base-Base interactions energy: -330.962
where: short stacking energy: -122.341
Base-Backbone interact. energy: -0.480
local terms energy: -118.449868
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -27.587
flat angles C4'-P-C4' energy: -24.267
flat angles P-C4'-P energy: -15.572
tors. eta vs tors. theta energy: -29.126
Dist. restrs. and SS energy: 0.581 (S_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: 102
Temperature: 1.350000
Total energy: -503.505261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.505261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.607782 (E_RNA)
where:
Base-Base interactions energy: -384.063
where: short stacking energy: -143.756
Base-Backbone interact. energy: -0.126
local terms energy: -119.419501
where:
bonds (distance) C4'-P energy: -11.871
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -22.203
flat angles P-C4'-P energy: -20.288
tors. eta vs tors. theta energy: -40.266
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -599.686148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.686148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.906356 (E_RNA)
where:
Base-Base interactions energy: -434.181
where: short stacking energy: -169.929
Base-Backbone interact. energy: -0.124
local terms energy: -165.600535
where:
bonds (distance) C4'-P energy: -31.005
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -49.532
Dist. restrs. and SS energy: 0.220 (S_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: 103
Temperature: 0.950000
Total energy: -582.512102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.512102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.681058 (E_RNA)
where:
Base-Base interactions energy: -419.232
where: short stacking energy: -167.019
Base-Backbone interact. energy: -0.013
local terms energy: -163.435398
where:
bonds (distance) C4'-P energy: -28.428
bonds (distance) P-C4' energy: -28.055
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -51.043
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -575.741366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.741366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.318804 (E_RNA)
where:
Base-Base interactions energy: -415.676
where: short stacking energy: -167.835
Base-Backbone interact. energy: -0.069
local terms energy: -160.573118
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -31.665
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -50.279
Dist. restrs. and SS energy: 0.577 (S_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: 103
Temperature: 1.050000
Total energy: -559.290352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.290352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.613341 (E_RNA)
where:
Base-Base interactions energy: -407.232
where: short stacking energy: -163.627
Base-Backbone interact. energy: -0.027
local terms energy: -152.354484
where:
bonds (distance) C4'-P energy: -24.461
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -25.875
flat angles P-C4'-P energy: -26.154
tors. eta vs tors. theta energy: -46.965
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -557.210138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.210138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.601095 (E_RNA)
where:
Base-Base interactions energy: -400.355
where: short stacking energy: -155.820
Base-Backbone interact. energy: -0.001
local terms energy: -157.244581
where:
bonds (distance) C4'-P energy: -26.944
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -45.934
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -542.910797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.910797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.105632 (E_RNA)
where:
Base-Base interactions energy: -404.860
where: short stacking energy: -160.742
Base-Backbone interact. energy: -0.026
local terms energy: -139.587894
where:
bonds (distance) C4'-P energy: -27.677
bonds (distance) P-C4' energy: -23.753
flat angles C4'-P-C4' energy: -23.474
flat angles P-C4'-P energy: -18.829
tors. eta vs tors. theta energy: -45.854
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -534.091589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.091589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.428685 (E_RNA)
where:
Base-Base interactions energy: -391.140
where: short stacking energy: -152.198
Base-Backbone interact. energy: -0.018
local terms energy: -143.817762
where:
bonds (distance) C4'-P energy: -29.374
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -27.069
flat angles P-C4'-P energy: -20.395
tors. eta vs tors. theta energy: -44.179
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -543.260125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.260125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.493915 (E_RNA)
where:
Base-Base interactions energy: -399.610
where: short stacking energy: -150.678
Base-Backbone interact. energy: -0.184
local terms energy: -144.043478
where:
bonds (distance) C4'-P energy: -19.068
bonds (distance) P-C4' energy: -25.291
flat angles C4'-P-C4' energy: -32.286
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -45.350
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -470.922761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.922761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.274998 (E_RNA)
where:
Base-Base interactions energy: -354.262
where: short stacking energy: -127.767
Base-Backbone interact. energy: -0.810
local terms energy: -116.203184
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -9.883
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -19.604
tors. eta vs tors. theta energy: -32.896
Dist. restrs. and SS energy: 0.352 (S_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: 103
Temperature: 1.350000
Total energy: -512.952341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.952341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.419856 (E_RNA)
where:
Base-Base interactions energy: -383.400
where: short stacking energy: -153.563
Base-Backbone interact. energy: -0.374
local terms energy: -129.645757
where:
bonds (distance) C4'-P energy: -21.529
bonds (distance) P-C4' energy: -19.172
flat angles C4'-P-C4' energy: -28.166
flat angles P-C4'-P energy: -15.256
tors. eta vs tors. theta energy: -45.523
Dist. restrs. and SS energy: 0.468 (S_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: 104
Temperature: 0.900000
Total energy: -584.768381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.768381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.933509 (E_RNA)
where:
Base-Base interactions energy: -422.422
where: short stacking energy: -160.595
Base-Backbone interact. energy: -0.197
local terms energy: -162.314998
where:
bonds (distance) C4'-P energy: -29.279
bonds (distance) P-C4' energy: -30.761
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -46.191
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: 2, replica: 5
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -581.422212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.422212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.621062 (E_RNA)
where:
Base-Base interactions energy: -414.865
where: short stacking energy: -160.095
Base-Backbone interact. energy: -0.000
local terms energy: -166.755447
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -31.327
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -49.031
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: 3, replica: 3
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -575.580856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.580856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.779077 (E_RNA)
where:
Base-Base interactions energy: -419.573
where: short stacking energy: -170.410
Base-Backbone interact. energy: -0.001
local terms energy: -156.205823
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -28.520
flat angles P-C4'-P energy: -25.621
tors. eta vs tors. theta energy: -51.071
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -564.738242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.738242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.897386 (E_RNA)
where:
Base-Base interactions energy: -419.829
where: short stacking energy: -163.726
Base-Backbone interact. energy: -0.037
local terms energy: -145.031206
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -17.283
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -47.992
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: 5, replica: 4
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -561.604663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.604663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.410420 (E_RNA)
where:
Base-Base interactions energy: -414.855
where: short stacking energy: -166.306
Base-Backbone interact. energy: -0.019
local terms energy: -149.088153
where:
bonds (distance) C4'-P energy: -20.764
bonds (distance) P-C4' energy: -25.228
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -48.525
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -538.675325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.675325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.904192 (E_RNA)
where:
Base-Base interactions energy: -388.707
where: short stacking energy: -145.887
Base-Backbone interact. energy: -0.126
local terms energy: -150.070926
where:
bonds (distance) C4'-P energy: -23.539
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -25.487
tors. eta vs tors. theta energy: -43.191
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -542.971768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.971768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.260247 (E_RNA)
where:
Base-Base interactions energy: -394.793
where: short stacking energy: -151.615
Base-Backbone interact. energy: -0.004
local terms energy: -148.462878
where:
bonds (distance) C4'-P energy: -25.514
bonds (distance) P-C4' energy: -22.508
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -43.737
Dist. restrs. and SS energy: 0.288 (S_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: 104
Temperature: 1.250000
Total energy: -531.579847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.579847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.886540 (E_RNA)
where:
Base-Base interactions energy: -396.343
where: short stacking energy: -149.038
Base-Backbone interact. energy: -0.004
local terms energy: -135.588205
where:
bonds (distance) C4'-P energy: -22.136
bonds (distance) P-C4' energy: -17.728
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -22.919
tors. eta vs tors. theta energy: -45.310
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -536.836585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.836585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.498309 (E_RNA)
where:
Base-Base interactions energy: -403.883
where: short stacking energy: -161.586
Base-Backbone interact. energy: -0.481
local terms energy: -133.134702
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -23.880
flat angles C4'-P-C4' energy: -27.099
flat angles P-C4'-P energy: -17.876
tors. eta vs tors. theta energy: -48.227
Dist. restrs. and SS energy: 0.662 (S_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: 104
Temperature: 1.350000
Total energy: -468.352981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.352981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.678150 (E_RNA)
where:
Base-Base interactions energy: -349.067
where: short stacking energy: -135.195
Base-Backbone interact. energy: -0.895
local terms energy: -119.716157
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -20.387
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -16.168
tors. eta vs tors. theta energy: -35.027
Dist. restrs. and SS energy: 1.325 (S_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: 105
Temperature: 0.900000
Total energy: -586.658856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.658856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.082336 (E_RNA)
where:
Base-Base interactions energy: -436.214
where: short stacking energy: -174.433
Base-Backbone interact. energy: -0.041
local terms energy: -150.826883
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -22.697
flat angles C4'-P-C4' energy: -31.109
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -50.303
Dist. restrs. and SS energy: 0.423 (S_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: 105
Temperature: 0.950000
Total energy: -583.467605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.467605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.485148 (E_RNA)
where:
Base-Base interactions energy: -427.559
where: short stacking energy: -169.418
Base-Backbone interact. energy: -0.068
local terms energy: -155.982015
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -45.032
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -581.144275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.144275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.450274 (E_RNA)
where:
Base-Base interactions energy: -414.686
where: short stacking energy: -169.405
Base-Backbone interact. energy: -0.003
local terms energy: -166.761944
where:
bonds (distance) C4'-P energy: -24.322
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -35.075
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -50.939
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -556.193575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.193575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.551341 (E_RNA)
where:
Base-Base interactions energy: -401.963
where: short stacking energy: -155.193
Base-Backbone interact. energy: -0.002
local terms energy: -154.586521
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -26.678
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -45.726
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: 5, replica: 4
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -562.573985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.573985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.635477 (E_RNA)
where:
Base-Base interactions energy: -419.629
where: short stacking energy: -163.842
Base-Backbone interact. energy: -0.291
local terms energy: -143.119419
where:
bonds (distance) C4'-P energy: -21.491
bonds (distance) P-C4' energy: -17.022
flat angles C4'-P-C4' energy: -34.011
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -49.738
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -549.119104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.119104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.472255 (E_RNA)
where:
Base-Base interactions energy: -400.026
where: short stacking energy: -154.448
Base-Backbone interact. energy: -0.008
local terms energy: -149.438373
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -22.331
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -24.876
tors. eta vs tors. theta energy: -49.197
Dist. restrs. and SS energy: 0.353 (S_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: 105
Temperature: 1.200000
Total energy: -542.252988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.252988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.949533 (E_RNA)
where:
Base-Base interactions energy: -393.769
where: short stacking energy: -156.874
Base-Backbone interact. energy: -0.024
local terms energy: -149.156191
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -23.651
flat angles C4'-P-C4' energy: -31.670
flat angles P-C4'-P energy: -21.784
tors. eta vs tors. theta energy: -46.038
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -545.732624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.732624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.078060 (E_RNA)
where:
Base-Base interactions energy: -408.983
where: short stacking energy: -161.716
Base-Backbone interact. energy: -0.470
local terms energy: -136.625254
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -21.520
flat angles C4'-P-C4' energy: -24.015
flat angles P-C4'-P energy: -18.163
tors. eta vs tors. theta energy: -48.708
Dist. restrs. and SS energy: 0.345 (S_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: 105
Temperature: 1.300000
Total energy: -513.093072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.093072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.989892 (E_RNA)
where:
Base-Base interactions energy: -374.515
where: short stacking energy: -142.204
Base-Backbone interact. energy: -0.050
local terms energy: -140.425417
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -38.524
Dist. restrs. and SS energy: 1.897 (S_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: 105
Temperature: 1.350000
Total energy: -464.799952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.799952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.224688 (E_RNA)
where:
Base-Base interactions energy: -350.415
where: short stacking energy: -133.179
Base-Backbone interact. energy: 2.801
local terms energy: -117.610662
where:
bonds (distance) C4'-P energy: -18.294
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -24.937
flat angles P-C4'-P energy: -14.692
tors. eta vs tors. theta energy: -30.910
Dist. restrs. and SS energy: 0.425 (S_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: 106
Temperature: 0.900000
Total energy: -589.296127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.296127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.395658 (E_RNA)
where:
Base-Base interactions energy: -436.262
where: short stacking energy: -174.290
Base-Backbone interact. energy: -0.002
local terms energy: -153.131733
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -578.156189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.156189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.437289 (E_RNA)
where:
Base-Base interactions energy: -413.604
where: short stacking energy: -161.949
Base-Backbone interact. energy: -0.011
local terms energy: -164.822545
where:
bonds (distance) C4'-P energy: -30.167
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -25.394
tors. eta vs tors. theta energy: -47.753
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: 3, replica: 7
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -569.128396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.128396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.334437 (E_RNA)
where:
Base-Base interactions energy: -412.856
where: short stacking energy: -162.737
Base-Backbone interact. energy: -0.047
local terms energy: -157.086091
where:
bonds (distance) C4'-P energy: -31.556
bonds (distance) P-C4' energy: -24.345
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -46.799
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -563.083026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.083026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.548576 (E_RNA)
where:
Base-Base interactions energy: -416.922
where: short stacking energy: -162.882
Base-Backbone interact. energy: -0.188
local terms energy: -146.437789
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -24.156
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -44.358
Dist. restrs. and SS energy: 0.466 (S_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: 106
Temperature: 1.100000
Total energy: -552.699482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.699482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.036522 (E_RNA)
where:
Base-Base interactions energy: -398.678
where: short stacking energy: -153.468
Base-Backbone interact. energy: -0.076
local terms energy: -154.282702
where:
bonds (distance) C4'-P energy: -22.497
bonds (distance) P-C4' energy: -28.717
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -46.541
Dist. restrs. and SS energy: 0.337 (S_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: 106
Temperature: 1.150000
Total energy: -545.844426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.844426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.960809 (E_RNA)
where:
Base-Base interactions energy: -396.283
where: short stacking energy: -151.261
Base-Backbone interact. energy: -0.003
local terms energy: -149.674182
where:
bonds (distance) C4'-P energy: -21.917
bonds (distance) P-C4' energy: -31.892
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -44.898
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: 7, replica: 6
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -526.790536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.790536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.130870 (E_RNA)
where:
Base-Base interactions energy: -389.064
where: short stacking energy: -153.066
Base-Backbone interact. energy: -0.082
local terms energy: -137.984743
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -26.775
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -12.931
tors. eta vs tors. theta energy: -45.861
Dist. restrs. and SS energy: 0.340 (S_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: 106
Temperature: 1.250000
Total energy: -531.544233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.544233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.666910 (E_RNA)
where:
Base-Base interactions energy: -399.178
where: short stacking energy: -155.710
Base-Backbone interact. energy: -0.027
local terms energy: -132.462269
where:
bonds (distance) C4'-P energy: -17.533
bonds (distance) P-C4' energy: -30.631
flat angles C4'-P-C4' energy: -24.847
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -40.293
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -520.958274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.958274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.421546 (E_RNA)
where:
Base-Base interactions energy: -395.685
where: short stacking energy: -150.142
Base-Backbone interact. energy: 0.493
local terms energy: -126.229655
where:
bonds (distance) C4'-P energy: -19.813
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -25.923
flat angles P-C4'-P energy: -20.093
tors. eta vs tors. theta energy: -43.737
Dist. restrs. and SS energy: 0.463 (S_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: 106
Temperature: 1.350000
Total energy: -463.481540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.481540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.158033 (E_RNA)
where:
Base-Base interactions energy: -350.578
where: short stacking energy: -129.851
Base-Backbone interact. energy: 2.338
local terms energy: -115.917840
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -22.833
flat angles C4'-P-C4' energy: -24.179
flat angles P-C4'-P energy: -16.507
tors. eta vs tors. theta energy: -33.594
Dist. restrs. and SS energy: 0.676 (S_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: 107
Temperature: 0.900000
Total energy: -587.460234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.460234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.665405 (E_RNA)
where:
Base-Base interactions energy: -423.314
where: short stacking energy: -167.922
Base-Backbone interact. energy: -0.153
local terms energy: -164.198411
where:
bonds (distance) C4'-P energy: -27.780
bonds (distance) P-C4' energy: -32.341
flat angles C4'-P-C4' energy: -34.253
flat angles P-C4'-P energy: -24.312
tors. eta vs tors. theta energy: -45.512
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -586.244602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.244602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.340735 (E_RNA)
where:
Base-Base interactions energy: -421.328
where: short stacking energy: -168.332
Base-Backbone interact. energy: -0.001
local terms energy: -166.266046
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -35.485
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -49.262
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -572.415755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.415755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.607823 (E_RNA)
where:
Base-Base interactions energy: -406.697
where: short stacking energy: -159.091
Base-Backbone interact. energy: -0.268
local terms energy: -165.642462
where:
bonds (distance) C4'-P energy: -29.717
bonds (distance) P-C4' energy: -31.541
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -24.563
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -555.597272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.597272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.666884 (E_RNA)
where:
Base-Base interactions energy: -410.315
where: short stacking energy: -162.870
Base-Backbone interact. energy: -0.679
local terms energy: -144.896750
where:
bonds (distance) C4'-P energy: -25.269
bonds (distance) P-C4' energy: -23.514
flat angles C4'-P-C4' energy: -27.093
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -50.178
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -566.220376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.220376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.382122 (E_RNA)
where:
Base-Base interactions energy: -416.430
where: short stacking energy: -158.215
Base-Backbone interact. energy: -0.003
local terms energy: -149.949596
where:
bonds (distance) C4'-P energy: -21.420
bonds (distance) P-C4' energy: -26.054
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -47.093
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: 6, replica: 6
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -552.898619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.898619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.004598 (E_RNA)
where:
Base-Base interactions energy: -411.563
where: short stacking energy: -164.936
Base-Backbone interact. energy: -0.240
local terms energy: -141.200846
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -24.224
flat angles C4'-P-C4' energy: -27.883
flat angles P-C4'-P energy: -19.709
tors. eta vs tors. theta energy: -46.574
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -543.115516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.115516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.409280 (E_RNA)
where:
Base-Base interactions energy: -406.194
where: short stacking energy: -152.605
Base-Backbone interact. energy: -0.038
local terms energy: -137.176842
where:
bonds (distance) C4'-P energy: -21.212
bonds (distance) P-C4' energy: -19.737
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -44.175
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -523.313757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.313757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.740548 (E_RNA)
where:
Base-Base interactions energy: -389.977
where: short stacking energy: -149.121
Base-Backbone interact. energy: -0.187
local terms energy: -134.628700
where:
bonds (distance) C4'-P energy: -27.163
bonds (distance) P-C4' energy: -25.191
flat angles C4'-P-C4' energy: -25.604
flat angles P-C4'-P energy: -11.874
tors. eta vs tors. theta energy: -44.797
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -533.064637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.064637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.627697 (E_RNA)
where:
Base-Base interactions energy: -393.434
where: short stacking energy: -149.556
Base-Backbone interact. energy: -0.383
local terms energy: -139.811205
where:
bonds (distance) C4'-P energy: -21.345
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -48.112
Dist. restrs. and SS energy: 0.563 (S_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: 107
Temperature: 1.350000
Total energy: -460.147251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.147251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.402271 (E_RNA)
where:
Base-Base interactions energy: -342.121
where: short stacking energy: -124.749
Base-Backbone interact. energy: -0.428
local terms energy: -118.853041
where:
bonds (distance) C4'-P energy: -28.172
bonds (distance) P-C4' energy: -19.149
flat angles C4'-P-C4' energy: -26.552
flat angles P-C4'-P energy: -16.118
tors. eta vs tors. theta energy: -28.862
Dist. restrs. and SS energy: 1.255 (S_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: 108
Temperature: 0.900000
Total energy: -590.439173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.439173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.733408 (E_RNA)
where:
Base-Base interactions energy: -433.791
where: short stacking energy: -174.523
Base-Backbone interact. energy: -0.004
local terms energy: -156.938133
where:
bonds (distance) C4'-P energy: -27.089
bonds (distance) P-C4' energy: -28.999
flat angles C4'-P-C4' energy: -33.160
flat angles P-C4'-P energy: -19.846
tors. eta vs tors. theta energy: -47.845
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -589.483935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.483935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.722941 (E_RNA)
where:
Base-Base interactions energy: -424.499
where: short stacking energy: -165.952
Base-Backbone interact. energy: -0.199
local terms energy: -165.024469
where:
bonds (distance) C4'-P energy: -30.800
bonds (distance) P-C4' energy: -26.003
flat angles C4'-P-C4' energy: -31.150
flat angles P-C4'-P energy: -26.141
tors. eta vs tors. theta energy: -50.930
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -567.063693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.063693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.272774 (E_RNA)
where:
Base-Base interactions energy: -409.276
where: short stacking energy: -158.296
Base-Backbone interact. energy: -0.372
local terms energy: -157.625328
where:
bonds (distance) C4'-P energy: -27.207
bonds (distance) P-C4' energy: -32.794
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -23.371
tors. eta vs tors. theta energy: -44.113
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: 4, replica: 2
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -549.951386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.951386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.496049 (E_RNA)
where:
Base-Base interactions energy: -399.110
where: short stacking energy: -154.915
Base-Backbone interact. energy: -0.003
local terms energy: -151.383676
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -43.937
Dist. restrs. and SS energy: 0.545 (S_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: 108
Temperature: 1.100000
Total energy: -557.486427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.486427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.780222 (E_RNA)
where:
Base-Base interactions energy: -401.677
where: short stacking energy: -154.809
Base-Backbone interact. energy: -0.035
local terms energy: -156.068384
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -23.322
tors. eta vs tors. theta energy: -45.388
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -545.731039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.731039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.073467 (E_RNA)
where:
Base-Base interactions energy: -393.445
where: short stacking energy: -146.175
Base-Backbone interact. energy: -0.001
local terms energy: -152.627346
where:
bonds (distance) C4'-P energy: -28.658
bonds (distance) P-C4' energy: -24.873
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -22.574
tors. eta vs tors. theta energy: -43.299
Dist. restrs. and SS energy: 0.342 (S_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: 108
Temperature: 1.200000
Total energy: -547.018093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.018093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.249564 (E_RNA)
where:
Base-Base interactions energy: -403.755
where: short stacking energy: -152.872
Base-Backbone interact. energy: -0.000
local terms energy: -143.494330
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -26.325
flat angles C4'-P-C4' energy: -27.824
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -45.690
Dist. restrs. and SS energy: 0.231 (S_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: 108
Temperature: 1.250000
Total energy: -529.076521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.076521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.448347 (E_RNA)
where:
Base-Base interactions energy: -377.731
where: short stacking energy: -146.965
Base-Backbone interact. energy: -0.605
local terms energy: -151.112558
where:
bonds (distance) C4'-P energy: -25.722
bonds (distance) P-C4' energy: -25.686
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -44.061
Dist. restrs. and SS energy: 0.372 (S_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: 108
Temperature: 1.300000
Total energy: -514.001997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.001997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.710687 (E_RNA)
where:
Base-Base interactions energy: -381.211
where: short stacking energy: -146.691
Base-Backbone interact. energy: -0.012
local terms energy: -133.487689
where:
bonds (distance) C4'-P energy: -18.475
bonds (distance) P-C4' energy: -25.940
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -41.913
Dist. restrs. and SS energy: 0.709 (S_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: 108
Temperature: 1.350000
Total energy: -484.001296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.001296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.358668 (E_RNA)
where:
Base-Base interactions energy: -348.583
where: short stacking energy: -133.046
Base-Backbone interact. energy: 0.096
local terms energy: -135.871543
where:
bonds (distance) C4'-P energy: -22.976
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -26.235
flat angles P-C4'-P energy: -18.426
tors. eta vs tors. theta energy: -37.726
Dist. restrs. and SS energy: 0.357 (S_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: 109
Temperature: 0.900000
Total energy: -588.073622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.073622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.341267 (E_RNA)
where:
Base-Base interactions energy: -422.767
where: short stacking energy: -166.579
Base-Backbone interact. energy: -0.002
local terms energy: -165.572451
where:
bonds (distance) C4'-P energy: -31.198
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -22.774
tors. eta vs tors. theta energy: -49.281
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: 2, replica: 10
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -575.738661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.738661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.881018 (E_RNA)
where:
Base-Base interactions energy: -416.278
where: short stacking energy: -161.237
Base-Backbone interact. energy: -0.005
local terms energy: -159.598061
where:
bonds (distance) C4'-P energy: -28.567
bonds (distance) P-C4' energy: -26.498
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -46.072
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -584.373554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.373554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.033284 (E_RNA)
where:
Base-Base interactions energy: -415.378
where: short stacking energy: -166.328
Base-Backbone interact. energy: -0.158
local terms energy: -169.497058
where:
bonds (distance) C4'-P energy: -29.594
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -33.061
flat angles P-C4'-P energy: -28.613
tors. eta vs tors. theta energy: -47.140
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -557.811288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.811288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.071245 (E_RNA)
where:
Base-Base interactions energy: -409.166
where: short stacking energy: -156.862
Base-Backbone interact. energy: -0.554
local terms energy: -149.126166
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -44.251
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -539.961122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.961122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.294233 (E_RNA)
where:
Base-Base interactions energy: -405.501
where: short stacking energy: -156.278
Base-Backbone interact. energy: -0.213
local terms energy: -135.351302
where:
bonds (distance) C4'-P energy: -21.345
bonds (distance) P-C4' energy: -17.267
flat angles C4'-P-C4' energy: -30.335
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -43.620
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -554.834194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.834194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.187665 (E_RNA)
where:
Base-Base interactions energy: -401.901
where: short stacking energy: -157.617
Base-Backbone interact. energy: -0.003
local terms energy: -153.283523
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -24.664
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -45.131
Dist. restrs. and SS energy: 0.353 (S_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: 109
Temperature: 1.200000
Total energy: -534.423955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.423955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.844113 (E_RNA)
where:
Base-Base interactions energy: -397.906
where: short stacking energy: -143.285
Base-Backbone interact. energy: 0.695
local terms energy: -137.633920
where:
bonds (distance) C4'-P energy: -22.536
bonds (distance) P-C4' energy: -20.982
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -45.477
Dist. restrs. and SS energy: 0.420 (S_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: 109
Temperature: 1.250000
Total energy: -533.943800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.943800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.243595 (E_RNA)
where:
Base-Base interactions energy: -393.134
where: short stacking energy: -149.811
Base-Backbone interact. energy: -0.216
local terms energy: -140.893797
where:
bonds (distance) C4'-P energy: -20.824
bonds (distance) P-C4' energy: -28.307
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -44.022
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -528.801687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.801687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.528133 (E_RNA)
where:
Base-Base interactions energy: -392.093
where: short stacking energy: -152.906
Base-Backbone interact. energy: -0.126
local terms energy: -137.657081
where:
bonds (distance) C4'-P energy: -23.526
bonds (distance) P-C4' energy: -27.057
flat angles C4'-P-C4' energy: -22.651
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -42.105
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -458.918778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.918778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.069268 (E_RNA)
where:
Base-Base interactions energy: -343.615
where: short stacking energy: -130.532
Base-Backbone interact. energy: 0.561
local terms energy: -119.460717
where:
bonds (distance) C4'-P energy: -17.172
bonds (distance) P-C4' energy: -24.615
flat angles C4'-P-C4' energy: -26.298
flat angles P-C4'-P energy: -18.572
tors. eta vs tors. theta energy: -32.803
Dist. restrs. and SS energy: 3.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -589.480434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.480434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.547192 (E_RNA)
where:
Base-Base interactions energy: -422.072
where: short stacking energy: -167.662
Base-Backbone interact. energy: -0.000
local terms energy: -167.475096
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -29.577
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -31.081
tors. eta vs tors. theta energy: -49.427
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: 7
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -584.067830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.067830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.075627 (E_RNA)
where:
Base-Base interactions energy: -425.569
where: short stacking energy: -171.418
Base-Backbone interact. energy: -0.006
local terms energy: -158.500165
where:
bonds (distance) C4'-P energy: -31.889
bonds (distance) P-C4' energy: -27.396
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -46.213
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: 6
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -569.506542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.506542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.925688 (E_RNA)
where:
Base-Base interactions energy: -420.606
where: short stacking energy: -165.600
Base-Backbone interact. energy: -0.004
local terms energy: -149.315890
where:
bonds (distance) C4'-P energy: -24.283
bonds (distance) P-C4' energy: -30.307
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -44.922
Dist. restrs. and SS energy: 0.419 (S_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: 110
Temperature: 1.050000
Total energy: -572.244401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.244401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.833194 (E_RNA)
where:
Base-Base interactions energy: -415.555
where: short stacking energy: -162.970
Base-Backbone interact. energy: -0.100
local terms energy: -157.178579
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -33.242
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -47.787
Dist. restrs. and SS energy: 0.589 (S_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: 110
Temperature: 1.100000
Total energy: -550.503163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.503163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.891090 (E_RNA)
where:
Base-Base interactions energy: -405.267
where: short stacking energy: -156.230
Base-Backbone interact. energy: -0.001
local terms energy: -145.623010
where:
bonds (distance) C4'-P energy: -23.662
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -34.578
flat angles P-C4'-P energy: -16.699
tors. eta vs tors. theta energy: -43.310
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: 2
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -541.634771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.634771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.831108 (E_RNA)
where:
Base-Base interactions energy: -402.277
where: short stacking energy: -153.541
Base-Backbone interact. energy: -0.006
local terms energy: -139.950092
where:
bonds (distance) C4'-P energy: -21.795
bonds (distance) P-C4' energy: -24.915
flat angles C4'-P-C4' energy: -26.174
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -45.086
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -539.558050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.558050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.400143 (E_RNA)
where:
Base-Base interactions energy: -402.448
where: short stacking energy: -154.132
Base-Backbone interact. energy: 2.812
local terms energy: -140.764895
where:
bonds (distance) C4'-P energy: -25.670
bonds (distance) P-C4' energy: -13.363
flat angles C4'-P-C4' energy: -34.479
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -43.025
Dist. restrs. and SS energy: 0.842 (S_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: 110
Temperature: 1.250000
Total energy: -541.479304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.479304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.172774 (E_RNA)
where:
Base-Base interactions energy: -399.219
where: short stacking energy: -156.700
Base-Backbone interact. energy: -0.129
local terms energy: -142.825034
where:
bonds (distance) C4'-P energy: -19.808
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -27.452
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -45.812
Dist. restrs. and SS energy: 0.693 (S_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: 110
Temperature: 1.300000
Total energy: -529.425913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.425913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.957843 (E_RNA)
where:
Base-Base interactions energy: -394.903
where: short stacking energy: -156.126
Base-Backbone interact. energy: -0.001
local terms energy: -135.054311
where:
bonds (distance) C4'-P energy: -19.621
bonds (distance) P-C4' energy: -20.123
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -45.806
Dist. restrs. and SS energy: 0.532 (S_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: 110
Temperature: 1.350000
Total energy: -485.990671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.990671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.311494 (E_RNA)
where:
Base-Base interactions energy: -370.252
where: short stacking energy: -138.724
Base-Backbone interact. energy: 2.592
local terms energy: -118.651372
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -15.996
flat angles C4'-P-C4' energy: -27.677
flat angles P-C4'-P energy: -16.364
tors. eta vs tors. theta energy: -37.016
Dist. restrs. and SS energy: 0.321 (S_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: 111
Temperature: 0.900000
Total energy: -586.629483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.629483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.777187 (E_RNA)
where:
Base-Base interactions energy: -424.369
where: short stacking energy: -166.925
Base-Backbone interact. energy: -0.032
local terms energy: -162.376346
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -48.292
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -579.818911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.818911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.250113 (E_RNA)
where:
Base-Base interactions energy: -420.811
where: short stacking energy: -164.853
Base-Backbone interact. energy: -0.001
local terms energy: -159.437356
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -27.097
flat angles C4'-P-C4' energy: -31.793
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -50.048
Dist. restrs. and SS energy: 0.431 (S_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: 111
Temperature: 1.000000
Total energy: -570.430215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.430215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.571204 (E_RNA)
where:
Base-Base interactions energy: -416.042
where: short stacking energy: -159.817
Base-Backbone interact. energy: -0.245
local terms energy: -154.284714
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -28.858
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -48.154
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -561.366136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.366136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.455647 (E_RNA)
where:
Base-Base interactions energy: -418.694
where: short stacking energy: -159.617
Base-Backbone interact. energy: -0.617
local terms energy: -142.144062
where:
bonds (distance) C4'-P energy: -22.895
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -13.599
tors. eta vs tors. theta energy: -45.507
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: 5
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -558.306861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.306861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.457508 (E_RNA)
where:
Base-Base interactions energy: -411.426
where: short stacking energy: -165.349
Base-Backbone interact. energy: -0.056
local terms energy: -147.220036
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -25.109
flat angles C4'-P-C4' energy: -27.064
flat angles P-C4'-P energy: -25.934
tors. eta vs tors. theta energy: -45.242
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -541.818728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.818728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.628184 (E_RNA)
where:
Base-Base interactions energy: -392.654
where: short stacking energy: -155.534
Base-Backbone interact. energy: -0.101
local terms energy: -149.873169
where:
bonds (distance) C4'-P energy: -19.298
bonds (distance) P-C4' energy: -30.814
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -48.300
Dist. restrs. and SS energy: 0.809 (S_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: 111
Temperature: 1.200000
Total energy: -541.499968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.499968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.744331 (E_RNA)
where:
Base-Base interactions energy: -400.847
where: short stacking energy: -151.594
Base-Backbone interact. energy: -0.061
local terms energy: -140.836929
where:
bonds (distance) C4'-P energy: -29.273
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -24.916
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -42.119
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -538.477954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.477954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.647066 (E_RNA)
where:
Base-Base interactions energy: -390.870
where: short stacking energy: -147.291
Base-Backbone interact. energy: -0.016
local terms energy: -147.760458
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -23.809
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -25.742
tors. eta vs tors. theta energy: -40.656
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -520.559934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.559934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.861042 (E_RNA)
where:
Base-Base interactions energy: -391.853
where: short stacking energy: -153.819
Base-Backbone interact. energy: -0.001
local terms energy: -129.006895
where:
bonds (distance) C4'-P energy: -9.455
bonds (distance) P-C4' energy: -25.176
flat angles C4'-P-C4' energy: -26.917
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -45.019
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -474.934717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.934717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.505777 (E_RNA)
where:
Base-Base interactions energy: -347.360
where: short stacking energy: -120.705
Base-Backbone interact. energy: 4.157
local terms energy: -132.302890
where:
bonds (distance) C4'-P energy: -21.722
bonds (distance) P-C4' energy: -30.593
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -14.465
tors. eta vs tors. theta energy: -35.567
Dist. restrs. and SS energy: 0.571 (S_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: 112
Temperature: 0.900000
Total energy: -586.576940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.576940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.824776 (E_RNA)
where:
Base-Base interactions energy: -420.836
where: short stacking energy: -165.933
Base-Backbone interact. energy: -0.132
local terms energy: -166.005344
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -33.154
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -50.388
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -573.602719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.602719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.724970 (E_RNA)
where:
Base-Base interactions energy: -416.448
where: short stacking energy: -162.106
Base-Backbone interact. energy: -0.076
local terms energy: -157.200893
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -26.802
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -24.527
tors. eta vs tors. theta energy: -44.979
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -562.152378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.152378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.439311 (E_RNA)
where:
Base-Base interactions energy: -412.341
where: short stacking energy: -163.499
Base-Backbone interact. energy: -0.009
local terms energy: -150.089480
where:
bonds (distance) C4'-P energy: -21.929
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -30.789
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -47.234
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -569.609906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.609906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.747984 (E_RNA)
where:
Base-Base interactions energy: -413.371
where: short stacking energy: -163.945
Base-Backbone interact. energy: -0.011
local terms energy: -156.365826
where:
bonds (distance) C4'-P energy: -24.502
bonds (distance) P-C4' energy: -31.130
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -25.832
tors. eta vs tors. theta energy: -46.295
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -558.768874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.768874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.045792 (E_RNA)
where:
Base-Base interactions energy: -408.551
where: short stacking energy: -162.286
Base-Backbone interact. energy: -0.001
local terms energy: -150.493324
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -30.013
flat angles P-C4'-P energy: -24.105
tors. eta vs tors. theta energy: -47.545
Dist. restrs. and SS energy: 0.277 (S_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: 112
Temperature: 1.150000
Total energy: -550.083872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.083872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.189116 (E_RNA)
where:
Base-Base interactions energy: -405.507
where: short stacking energy: -154.899
Base-Backbone interact. energy: -0.347
local terms energy: -145.420623
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -20.337
tors. eta vs tors. theta energy: -43.224
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -546.877135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.877135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.996226 (E_RNA)
where:
Base-Base interactions energy: -405.106
where: short stacking energy: -159.148
Base-Backbone interact. energy: -0.011
local terms energy: -141.991666
where:
bonds (distance) C4'-P energy: -26.597
bonds (distance) P-C4' energy: -23.779
flat angles C4'-P-C4' energy: -26.289
flat angles P-C4'-P energy: -20.699
tors. eta vs tors. theta energy: -44.628
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -544.249329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.249329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.290863 (E_RNA)
where:
Base-Base interactions energy: -395.136
where: short stacking energy: -159.642
Base-Backbone interact. energy: -0.028
local terms energy: -149.126828
where:
bonds (distance) C4'-P energy: -27.158
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -44.157
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -525.738984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.738984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.155398 (E_RNA)
where:
Base-Base interactions energy: -392.456
where: short stacking energy: -146.211
Base-Backbone interact. energy: -0.053
local terms energy: -134.246238
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -27.266
flat angles C4'-P-C4' energy: -28.278
flat angles P-C4'-P energy: -14.027
tors. eta vs tors. theta energy: -41.567
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -474.551872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.551872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.418555 (E_RNA)
where:
Base-Base interactions energy: -339.915
where: short stacking energy: -127.327
Base-Backbone interact. energy: -1.758
local terms energy: -133.746013
where:
bonds (distance) C4'-P energy: -27.158
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -23.374
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -35.616
Dist. restrs. and SS energy: 0.867 (S_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: 113
Temperature: 0.900000
Total energy: -590.373598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.373598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.680908 (E_RNA)
where:
Base-Base interactions energy: -421.304
where: short stacking energy: -167.741
Base-Backbone interact. energy: -0.004
local terms energy: -170.082719
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -31.257
flat angles C4'-P-C4' energy: -33.744
flat angles P-C4'-P energy: -27.536
tors. eta vs tors. theta energy: -48.619
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -573.461526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.461526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.727123 (E_RNA)
where:
Base-Base interactions energy: -418.713
where: short stacking energy: -160.263
Base-Backbone interact. energy: -0.048
local terms energy: -154.966182
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -21.158
tors. eta vs tors. theta energy: -45.749
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: 3, replica: 10
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -572.605445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.605445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.039627 (E_RNA)
where:
Base-Base interactions energy: -409.962
where: short stacking energy: -162.764
Base-Backbone interact. energy: -0.041
local terms energy: -163.037114
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -35.772
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -46.235
Dist. restrs. and SS energy: 0.434 (S_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: 113
Temperature: 1.050000
Total energy: -568.181469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.181469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.488614 (E_RNA)
where:
Base-Base interactions energy: -408.173
where: short stacking energy: -154.512
Base-Backbone interact. energy: -0.053
local terms energy: -160.262424
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -46.200
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -557.665079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.665079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.761800 (E_RNA)
where:
Base-Base interactions energy: -402.215
where: short stacking energy: -155.935
Base-Backbone interact. energy: -0.238
local terms energy: -155.307914
where:
bonds (distance) C4'-P energy: -23.026
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -49.659
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: 6, replica: 2
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -550.632148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.632148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.172203 (E_RNA)
where:
Base-Base interactions energy: -389.444
where: short stacking energy: -144.755
Base-Backbone interact. energy: -0.121
local terms energy: -161.607277
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -22.370
tors. eta vs tors. theta energy: -49.521
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -530.163087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.163087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.988338 (E_RNA)
where:
Base-Base interactions energy: -385.781
where: short stacking energy: -146.706
Base-Backbone interact. energy: -0.529
local terms energy: -144.678631
where:
bonds (distance) C4'-P energy: -18.789
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -45.516
Dist. restrs. and SS energy: 0.825 (S_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: 113
Temperature: 1.250000
Total energy: -532.527177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.527177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.794041 (E_RNA)
where:
Base-Base interactions energy: -389.493
where: short stacking energy: -154.188
Base-Backbone interact. energy: -0.096
local terms energy: -143.205254
where:
bonds (distance) C4'-P energy: -28.906
bonds (distance) P-C4' energy: -24.885
flat angles C4'-P-C4' energy: -26.759
flat angles P-C4'-P energy: -18.700
tors. eta vs tors. theta energy: -43.956
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -529.396293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.396293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.518996 (E_RNA)
where:
Base-Base interactions energy: -388.692
where: short stacking energy: -145.862
Base-Backbone interact. energy: -0.006
local terms energy: -140.821378
where:
bonds (distance) C4'-P energy: -14.113
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -44.448
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -477.571557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.571557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.469430 (E_RNA)
where:
Base-Base interactions energy: -360.749
where: short stacking energy: -138.724
Base-Backbone interact. energy: 2.158
local terms energy: -119.877989
where:
bonds (distance) C4'-P energy: -20.198
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -16.949
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -37.130
Dist. restrs. and SS energy: 0.898 (S_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: 114
Temperature: 0.900000
Total energy: -587.600387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.600387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.655177 (E_RNA)
where:
Base-Base interactions energy: -424.246
where: short stacking energy: -167.311
Base-Backbone interact. energy: -0.002
local terms energy: -163.406580
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -28.278
flat angles C4'-P-C4' energy: -33.382
flat angles P-C4'-P energy: -26.777
tors. eta vs tors. theta energy: -49.005
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -571.357408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.357408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.465298 (E_RNA)
where:
Base-Base interactions energy: -416.177
where: short stacking energy: -163.128
Base-Backbone interact. energy: -0.002
local terms energy: -155.286010
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -26.549
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -24.950
tors. eta vs tors. theta energy: -49.054
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -578.734614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.734614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.897640 (E_RNA)
where:
Base-Base interactions energy: -418.679
where: short stacking energy: -165.030
Base-Backbone interact. energy: -0.238
local terms energy: -159.980188
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -47.597
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -575.056655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.056655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.188141 (E_RNA)
where:
Base-Base interactions energy: -414.857
where: short stacking energy: -159.423
Base-Backbone interact. energy: -0.001
local terms energy: -160.914503
where:
bonds (distance) C4'-P energy: -25.226
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -27.513
tors. eta vs tors. theta energy: -46.555
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -566.041474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.041474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.333138 (E_RNA)
where:
Base-Base interactions energy: -408.238
where: short stacking energy: -158.154
Base-Backbone interact. energy: -0.124
local terms energy: -157.971340
where:
bonds (distance) C4'-P energy: -25.874
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -27.050
tors. eta vs tors. theta energy: -46.203
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -550.255832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.255832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.807842 (E_RNA)
where:
Base-Base interactions energy: -403.130
where: short stacking energy: -158.516
Base-Backbone interact. energy: -0.233
local terms energy: -147.444191
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -31.644
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -45.618
Dist. restrs. and SS energy: 0.552 (S_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: 114
Temperature: 1.200000
Total energy: -538.851621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.851621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.121855 (E_RNA)
where:
Base-Base interactions energy: -407.059
where: short stacking energy: -160.242
Base-Backbone interact. energy: -0.124
local terms energy: -131.938425
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -17.284
flat angles C4'-P-C4' energy: -24.524
flat angles P-C4'-P energy: -15.470
tors. eta vs tors. theta energy: -45.055
Dist. restrs. and SS energy: 0.270 (S_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: 114
Temperature: 1.250000
Total energy: -536.298229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.298229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.722627 (E_RNA)
where:
Base-Base interactions energy: -396.127
where: short stacking energy: -158.507
Base-Backbone interact. energy: -0.025
local terms energy: -141.691172
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -25.282
flat angles C4'-P-C4' energy: -28.466
flat angles P-C4'-P energy: -16.541
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -490.806323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.806323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.364882 (E_RNA)
where:
Base-Base interactions energy: -372.557
where: short stacking energy: -143.650
Base-Backbone interact. energy: 6.741
local terms energy: -125.549494
where:
bonds (distance) C4'-P energy: -20.757
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -27.123
flat angles P-C4'-P energy: -15.562
tors. eta vs tors. theta energy: -38.565
Dist. restrs. and SS energy: 0.559 (S_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: 114
Temperature: 1.350000
Total energy: -524.212050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.212050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.387721 (E_RNA)
where:
Base-Base interactions energy: -395.297
where: short stacking energy: -154.338
Base-Backbone interact. energy: -0.157
local terms energy: -128.933670
where:
bonds (distance) C4'-P energy: -22.088
bonds (distance) P-C4' energy: -18.264
flat angles C4'-P-C4' energy: -25.251
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -44.398
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -588.558666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.558666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.847629 (E_RNA)
where:
Base-Base interactions energy: -427.252
where: short stacking energy: -170.398
Base-Backbone interact. energy: -0.773
local terms energy: -160.822468
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -31.705
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -46.449
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -577.381997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.381997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.785602 (E_RNA)
where:
Base-Base interactions energy: -418.345
where: short stacking energy: -164.881
Base-Backbone interact. energy: -0.001
local terms energy: -159.439261
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -30.866
flat angles C4'-P-C4' energy: -29.137
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -49.870
Dist. restrs. and SS energy: 0.404 (S_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: 115
Temperature: 1.000000
Total energy: -568.181838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.181838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.425034 (E_RNA)
where:
Base-Base interactions energy: -417.529
where: short stacking energy: -166.784
Base-Backbone interact. energy: -0.385
local terms energy: -150.511532
where:
bonds (distance) C4'-P energy: -20.783
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -48.594
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: 4, replica: 5
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -558.332661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.332661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.390293 (E_RNA)
where:
Base-Base interactions energy: -415.568
where: short stacking energy: -160.271
Base-Backbone interact. energy: -0.107
local terms energy: -142.715573
where:
bonds (distance) C4'-P energy: -16.355
bonds (distance) P-C4' energy: -25.544
flat angles C4'-P-C4' energy: -31.150
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -46.815
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -561.305670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.305670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.697171 (E_RNA)
where:
Base-Base interactions energy: -404.264
where: short stacking energy: -160.127
Base-Backbone interact. energy: -0.049
local terms energy: -157.384766
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -34.493
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -19.671
tors. eta vs tors. theta energy: -51.600
Dist. restrs. and SS energy: 0.392 (S_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: 115
Temperature: 1.150000
Total energy: -550.494336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.494336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.632591 (E_RNA)
where:
Base-Base interactions energy: -401.698
where: short stacking energy: -151.067
Base-Backbone interact. energy: -0.013
local terms energy: -148.921667
where:
bonds (distance) C4'-P energy: -22.050
bonds (distance) P-C4' energy: -27.148
flat angles C4'-P-C4' energy: -30.815
flat angles P-C4'-P energy: -24.169
tors. eta vs tors. theta energy: -44.740
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -535.237589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.237589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.331886 (E_RNA)
where:
Base-Base interactions energy: -385.204
where: short stacking energy: -147.143
Base-Backbone interact. energy: -0.015
local terms energy: -150.112938
where:
bonds (distance) C4'-P energy: -23.763
bonds (distance) P-C4' energy: -26.270
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -19.930
tors. eta vs tors. theta energy: -47.224
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: 8, replica: 8
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -502.219433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.219433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.926328 (E_RNA)
where:
Base-Base interactions energy: -377.675
where: short stacking energy: -144.652
Base-Backbone interact. energy: 1.300
local terms energy: -126.551406
where:
bonds (distance) C4'-P energy: -20.477
bonds (distance) P-C4' energy: -18.591
flat angles C4'-P-C4' energy: -26.803
flat angles P-C4'-P energy: -23.901
tors. eta vs tors. theta energy: -36.780
Dist. restrs. and SS energy: 0.707 (S_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: 115
Temperature: 1.300000
Total energy: -516.518112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.518112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.710746 (E_RNA)
where:
Base-Base interactions energy: -395.818
where: short stacking energy: -154.245
Base-Backbone interact. energy: -0.006
local terms energy: -120.886349
where:
bonds (distance) C4'-P energy: -20.542
bonds (distance) P-C4' energy: -15.421
flat angles C4'-P-C4' energy: -27.779
flat angles P-C4'-P energy: -14.362
tors. eta vs tors. theta energy: -42.781
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: 10, replica: 3
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -517.238279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.238279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.000143 (E_RNA)
where:
Base-Base interactions energy: -389.581
where: short stacking energy: -151.089
Base-Backbone interact. energy: -0.001
local terms energy: -128.417361
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -23.969
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -43.764
Dist. restrs. and SS energy: 0.762 (S_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: 116
Temperature: 0.900000
Total energy: -591.128755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.128755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.210941 (E_RNA)
where:
Base-Base interactions energy: -430.143
where: short stacking energy: -170.615
Base-Backbone interact. energy: -0.025
local terms energy: -161.042854
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -24.965
tors. eta vs tors. theta energy: -45.770
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -571.961150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.961150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.203366 (E_RNA)
where:
Base-Base interactions energy: -420.145
where: short stacking energy: -163.770
Base-Backbone interact. energy: -0.002
local terms energy: -152.056229
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -33.716
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -44.862
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: 3, replica: 5
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -555.051930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.051930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.307494 (E_RNA)
where:
Base-Base interactions energy: -407.694
where: short stacking energy: -156.423
Base-Backbone interact. energy: -0.011
local terms energy: -147.685299
where:
bonds (distance) C4'-P energy: -24.322
bonds (distance) P-C4' energy: -30.741
flat angles C4'-P-C4' energy: -26.800
flat angles P-C4'-P energy: -20.372
tors. eta vs tors. theta energy: -45.450
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -561.184372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.184372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.659952 (E_RNA)
where:
Base-Base interactions energy: -405.418
where: short stacking energy: -161.893
Base-Backbone interact. energy: -0.273
local terms energy: -155.969161
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -22.410
tors. eta vs tors. theta energy: -47.053
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -561.381938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.381938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.645018 (E_RNA)
where:
Base-Base interactions energy: -406.590
where: short stacking energy: -156.595
Base-Backbone interact. energy: -0.009
local terms energy: -155.045788
where:
bonds (distance) C4'-P energy: -25.969
bonds (distance) P-C4' energy: -21.127
flat angles C4'-P-C4' energy: -35.378
flat angles P-C4'-P energy: -25.462
tors. eta vs tors. theta energy: -47.110
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: 6, replica: 9
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -543.666686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.666686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.792708 (E_RNA)
where:
Base-Base interactions energy: -397.265
where: short stacking energy: -152.422
Base-Backbone interact. energy: -0.003
local terms energy: -147.405926
where:
bonds (distance) C4'-P energy: -23.984
bonds (distance) P-C4' energy: -30.714
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -45.400
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -542.247194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.247194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.570707 (E_RNA)
where:
Base-Base interactions energy: -387.883
where: short stacking energy: -146.445
Base-Backbone interact. energy: -0.003
local terms energy: -154.684672
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -24.852
tors. eta vs tors. theta energy: -41.404
Dist. restrs. and SS energy: 0.324 (S_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: 116
Temperature: 1.250000
Total energy: -494.417168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.417168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.996439 (E_RNA)
where:
Base-Base interactions energy: -359.010
where: short stacking energy: -133.218
Base-Backbone interact. energy: 1.202
local terms energy: -137.188430
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -28.449
flat angles C4'-P-C4' energy: -24.676
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -35.900
Dist. restrs. and SS energy: 0.579 (S_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: 116
Temperature: 1.300000
Total energy: -528.179183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.179183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.427725 (E_RNA)
where:
Base-Base interactions energy: -402.057
where: short stacking energy: -154.489
Base-Backbone interact. energy: 0.545
local terms energy: -126.915402
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -23.832
flat angles C4'-P-C4' energy: -27.548
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -43.949
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -502.877830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.877830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.680319 (E_RNA)
where:
Base-Base interactions energy: -372.798
where: short stacking energy: -141.920
Base-Backbone interact. energy: -0.025
local terms energy: -130.856946
where:
bonds (distance) C4'-P energy: -14.952
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -29.144
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -42.496
Dist. restrs. and SS energy: 0.802 (S_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: 117
Temperature: 0.900000
Total energy: -581.296080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.296080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.469802 (E_RNA)
where:
Base-Base interactions energy: -432.124
where: short stacking energy: -171.473
Base-Backbone interact. energy: -0.001
local terms energy: -150.922936
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -24.616
flat angles C4'-P-C4' energy: -31.637
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -47.344
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -568.261183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.261183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.416640 (E_RNA)
where:
Base-Base interactions energy: -406.758
where: short stacking energy: -163.154
Base-Backbone interact. energy: -0.298
local terms energy: -161.360571
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -31.746
flat angles C4'-P-C4' energy: -35.610
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -48.073
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: 3, replica: 10
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -562.519289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.519289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.336318 (E_RNA)
where:
Base-Base interactions energy: -409.507
where: short stacking energy: -160.341
Base-Backbone interact. energy: -0.100
local terms energy: -153.728813
where:
bonds (distance) C4'-P energy: -23.919
bonds (distance) P-C4' energy: -31.029
flat angles C4'-P-C4' energy: -31.009
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -47.378
Dist. restrs. and SS energy: 0.817 (S_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: 117
Temperature: 1.050000
Total energy: -568.455819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.455819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.733522 (E_RNA)
where:
Base-Base interactions energy: -425.291
where: short stacking energy: -171.425
Base-Backbone interact. energy: -0.051
local terms energy: -144.094512
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -19.995
flat angles C4'-P-C4' energy: -27.987
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -51.614
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -550.160949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.160949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.283217 (E_RNA)
where:
Base-Base interactions energy: -411.214
where: short stacking energy: -159.711
Base-Backbone interact. energy: 0.001
local terms energy: -139.069982
where:
bonds (distance) C4'-P energy: -16.933
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -45.245
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -540.651271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.651271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.948682 (E_RNA)
where:
Base-Base interactions energy: -395.604
where: short stacking energy: -147.115
Base-Backbone interact. energy: -0.026
local terms energy: -145.318979
where:
bonds (distance) C4'-P energy: -28.025
bonds (distance) P-C4' energy: -27.929
flat angles C4'-P-C4' energy: -26.190
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -42.627
Dist. restrs. and SS energy: 0.297 (S_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: 117
Temperature: 1.200000
Total energy: -542.732790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.732790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.915939 (E_RNA)
where:
Base-Base interactions energy: -386.475
where: short stacking energy: -149.431
Base-Backbone interact. energy: -0.301
local terms energy: -156.139755
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -32.249
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -44.309
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -531.620450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.620450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.796534 (E_RNA)
where:
Base-Base interactions energy: -392.039
where: short stacking energy: -154.561
Base-Backbone interact. energy: -0.219
local terms energy: -139.538384
where:
bonds (distance) C4'-P energy: -30.603
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -39.692
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -505.546214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.546214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.801622 (E_RNA)
where:
Base-Base interactions energy: -391.608
where: short stacking energy: -140.970
Base-Backbone interact. energy: -0.210
local terms energy: -113.983221
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -23.074
flat angles C4'-P-C4' energy: -23.355
flat angles P-C4'-P energy: -18.228
tors. eta vs tors. theta energy: -34.269
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: 4
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -498.692024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.692024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.968490 (E_RNA)
where:
Base-Base interactions energy: -379.483
where: short stacking energy: -144.847
Base-Backbone interact. energy: -0.150
local terms energy: -119.540669
where:
bonds (distance) C4'-P energy: -13.788
bonds (distance) P-C4' energy: -22.989
flat angles C4'-P-C4' energy: -21.036
flat angles P-C4'-P energy: -22.570
tors. eta vs tors. theta energy: -39.158
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -581.685132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.685132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.898787 (E_RNA)
where:
Base-Base interactions energy: -423.018
where: short stacking energy: -170.365
Base-Backbone interact. energy: -0.000
local terms energy: -160.516508
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -24.483
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -25.960
tors. eta vs tors. theta energy: -49.586
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -572.098274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.098274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.180322 (E_RNA)
where:
Base-Base interactions energy: -416.654
where: short stacking energy: -166.078
Base-Backbone interact. energy: -0.304
local terms energy: -155.222465
where:
bonds (distance) C4'-P energy: -24.081
bonds (distance) P-C4' energy: -30.616
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -48.601
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -572.014627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.014627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.458604 (E_RNA)
where:
Base-Base interactions energy: -414.209
where: short stacking energy: -168.239
Base-Backbone interact. energy: -0.154
local terms energy: -158.096309
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -30.732
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -19.106
tors. eta vs tors. theta energy: -49.912
Dist. restrs. and SS energy: 0.444 (S_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: 118
Temperature: 1.050000
Total energy: -557.986690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.986690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.240257 (E_RNA)
where:
Base-Base interactions energy: -405.038
where: short stacking energy: -157.198
Base-Backbone interact. energy: -0.222
local terms energy: -152.980499
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -29.949
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -24.122
tors. eta vs tors. theta energy: -45.988
Dist. restrs. and SS energy: 0.254 (S_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: 118
Temperature: 1.100000
Total energy: -567.967159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.967159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.444595 (E_RNA)
where:
Base-Base interactions energy: -408.236
where: short stacking energy: -160.369
Base-Backbone interact. energy: -0.001
local terms energy: -160.208174
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -28.450
flat angles C4'-P-C4' energy: -33.011
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -47.875
Dist. restrs. and SS energy: 0.477 (S_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: 118
Temperature: 1.150000
Total energy: -549.414725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.414725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.663294 (E_RNA)
where:
Base-Base interactions energy: -405.237
where: short stacking energy: -159.093
Base-Backbone interact. energy: -0.391
local terms energy: -144.035756
where:
bonds (distance) C4'-P energy: -16.833
bonds (distance) P-C4' energy: -24.426
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -45.792
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -533.523655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.523655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.283915 (E_RNA)
where:
Base-Base interactions energy: -378.892
where: short stacking energy: -154.637
Base-Backbone interact. energy: -0.004
local terms energy: -155.387249
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -31.642
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -40.402
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: 8, replica: 9
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -523.655903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.655903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.342004 (E_RNA)
where:
Base-Base interactions energy: -381.410
where: short stacking energy: -150.887
Base-Backbone interact. energy: -0.009
local terms energy: -142.922648
where:
bonds (distance) C4'-P energy: -19.783
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -21.111
tors. eta vs tors. theta energy: -43.053
Dist. restrs. and SS energy: 0.686 (S_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: 118
Temperature: 1.300000
Total energy: -512.467299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.467299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.711891 (E_RNA)
where:
Base-Base interactions energy: -375.098
where: short stacking energy: -144.287
Base-Backbone interact. energy: -0.267
local terms energy: -138.102487
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -25.694
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -41.853
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -483.519281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.519281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.060933 (E_RNA)
where:
Base-Base interactions energy: -369.647
where: short stacking energy: -146.580
Base-Backbone interact. energy: 1.174
local terms energy: -115.587801
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -23.267
flat angles C4'-P-C4' energy: -26.658
flat angles P-C4'-P energy: -10.347
tors. eta vs tors. theta energy: -36.251
Dist. restrs. and SS energy: 0.542 (S_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: 119
Temperature: 0.900000
Total energy: -586.851397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.851397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.013031 (E_RNA)
where:
Base-Base interactions energy: -433.440
where: short stacking energy: -174.046
Base-Backbone interact. energy: -0.002
local terms energy: -153.570771
where:
bonds (distance) C4'-P energy: -26.144
bonds (distance) P-C4' energy: -27.799
flat angles C4'-P-C4' energy: -29.861
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -47.864
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: 2, replica: 7
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -581.954469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.954469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.987328 (E_RNA)
where:
Base-Base interactions energy: -428.770
where: short stacking energy: -171.507
Base-Backbone interact. energy: -0.241
local terms energy: -152.976613
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -31.449
flat angles C4'-P-C4' energy: -26.972
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -45.925
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -569.203916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.203916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.243344 (E_RNA)
where:
Base-Base interactions energy: -420.176
where: short stacking energy: -165.715
Base-Backbone interact. energy: -0.833
local terms energy: -148.515815
where:
bonds (distance) C4'-P energy: -25.036
bonds (distance) P-C4' energy: -22.252
flat angles C4'-P-C4' energy: -29.777
flat angles P-C4'-P energy: -23.291
tors. eta vs tors. theta energy: -48.159
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -571.064448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.064448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.405391 (E_RNA)
where:
Base-Base interactions energy: -417.525
where: short stacking energy: -164.861
Base-Backbone interact. energy: -0.123
local terms energy: -154.915380
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -30.508
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -47.372
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -568.240045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.240045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.665772 (E_RNA)
where:
Base-Base interactions energy: -418.404
where: short stacking energy: -160.886
Base-Backbone interact. energy: -0.004
local terms energy: -150.258738
where:
bonds (distance) C4'-P energy: -25.481
bonds (distance) P-C4' energy: -28.134
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -46.884
Dist. restrs. and SS energy: 0.426 (S_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: 119
Temperature: 1.150000
Total energy: -551.611691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.611691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.289543 (E_RNA)
where:
Base-Base interactions energy: -398.499
where: short stacking energy: -156.558
Base-Backbone interact. energy: -0.008
local terms energy: -153.915534
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -23.477
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -50.144
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -536.532511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.532511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.674798 (E_RNA)
where:
Base-Base interactions energy: -389.783
where: short stacking energy: -148.256
Base-Backbone interact. energy: -0.140
local terms energy: -146.751911
where:
bonds (distance) C4'-P energy: -25.169
bonds (distance) P-C4' energy: -27.509
flat angles C4'-P-C4' energy: -28.670
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -41.931
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -538.497468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.497468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.529688 (E_RNA)
where:
Base-Base interactions energy: -401.376
where: short stacking energy: -151.271
Base-Backbone interact. energy: 0.665
local terms energy: -137.818281
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -24.156
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -15.134
tors. eta vs tors. theta energy: -41.911
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -526.405905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.405905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.466987 (E_RNA)
where:
Base-Base interactions energy: -383.744
where: short stacking energy: -152.134
Base-Backbone interact. energy: -0.116
local terms energy: -143.063733
where:
bonds (distance) C4'-P energy: -23.221
bonds (distance) P-C4' energy: -23.606
flat angles C4'-P-C4' energy: -27.719
flat angles P-C4'-P energy: -24.987
tors. eta vs tors. theta energy: -43.531
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -467.221626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.221626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.102028 (E_RNA)
where:
Base-Base interactions energy: -354.800
where: short stacking energy: -135.193
Base-Backbone interact. energy: 1.088
local terms energy: -114.390048
where:
bonds (distance) C4'-P energy: -22.387
bonds (distance) P-C4' energy: -15.666
flat angles C4'-P-C4' energy: -27.545
flat angles P-C4'-P energy: -17.635
tors. eta vs tors. theta energy: -31.157
Dist. restrs. and SS energy: 0.880 (S_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: 120
Temperature: 0.900000
Total energy: -583.394147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.394147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.677627 (E_RNA)
where:
Base-Base interactions energy: -421.501
where: short stacking energy: -165.262
Base-Backbone interact. energy: -0.211
local terms energy: -161.965673
where:
bonds (distance) C4'-P energy: -28.598
bonds (distance) P-C4' energy: -28.459
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -49.019
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: 2, replica: 6
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -584.405565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.405565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.552075 (E_RNA)
where:
Base-Base interactions energy: -415.296
where: short stacking energy: -164.376
Base-Backbone interact. energy: -0.001
local terms energy: -169.281190
where:
bonds (distance) C4'-P energy: -30.031
bonds (distance) P-C4' energy: -30.571
flat angles C4'-P-C4' energy: -36.350
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -561.952641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.952641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.249920 (E_RNA)
where:
Base-Base interactions energy: -405.497
where: short stacking energy: -157.547
Base-Backbone interact. energy: -0.203
local terms energy: -158.004140
where:
bonds (distance) C4'-P energy: -26.109
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -45.624
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -556.089296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.089296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.506557 (E_RNA)
where:
Base-Base interactions energy: -410.377
where: short stacking energy: -165.240
Base-Backbone interact. energy: -0.012
local terms energy: -147.296437
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -26.327
flat angles C4'-P-C4' energy: -27.047
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -47.899
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -566.615155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.615155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.805751 (E_RNA)
where:
Base-Base interactions energy: -417.688
where: short stacking energy: -163.204
Base-Backbone interact. energy: -0.606
local terms energy: -148.511195
where:
bonds (distance) C4'-P energy: -18.204
bonds (distance) P-C4' energy: -21.086
flat angles C4'-P-C4' energy: -33.652
flat angles P-C4'-P energy: -26.601
tors. eta vs tors. theta energy: -48.969
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -557.372356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.372356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.730622 (E_RNA)
where:
Base-Base interactions energy: -403.910
where: short stacking energy: -160.944
Base-Backbone interact. energy: -0.001
local terms energy: -153.976923
where:
bonds (distance) C4'-P energy: -30.796
bonds (distance) P-C4' energy: -24.155
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -542.219963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.219963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.801580 (E_RNA)
where:
Base-Base interactions energy: -407.872
where: short stacking energy: -160.546
Base-Backbone interact. energy: -0.411
local terms energy: -134.518570
where:
bonds (distance) C4'-P energy: -17.073
bonds (distance) P-C4' energy: -20.864
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -44.468
Dist. restrs. and SS energy: 0.582 (S_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: 120
Temperature: 1.250000
Total energy: -537.347114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.347114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.864330 (E_RNA)
where:
Base-Base interactions energy: -392.288
where: short stacking energy: -155.042
Base-Backbone interact. energy: -0.161
local terms energy: -145.416180
where:
bonds (distance) C4'-P energy: -24.191
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -42.730
Dist. restrs. and SS energy: 0.517 (S_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: 120
Temperature: 1.300000
Total energy: -512.609795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.609795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.916760 (E_RNA)
where:
Base-Base interactions energy: -383.749
where: short stacking energy: -148.364
Base-Backbone interact. energy: -0.007
local terms energy: -129.160574
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -20.450
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -42.582
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -492.205347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.205347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.485918 (E_RNA)
where:
Base-Base interactions energy: -368.078
where: short stacking energy: -135.884
Base-Backbone interact. energy: 1.219
local terms energy: -125.625961
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -17.152
tors. eta vs tors. theta energy: -33.904
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: 1, replica: 7
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -591.449606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.449606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.866399 (E_RNA)
where:
Base-Base interactions energy: -422.801
where: short stacking energy: -159.232
Base-Backbone interact. energy: -0.001
local terms energy: -169.063632
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -31.952
flat angles C4'-P-C4' energy: -31.694
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -49.905
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -579.004352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.004352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.338333 (E_RNA)
where:
Base-Base interactions energy: -415.985
where: short stacking energy: -161.443
Base-Backbone interact. energy: -0.001
local terms energy: -163.351711
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -33.243
flat angles P-C4'-P energy: -26.857
tors. eta vs tors. theta energy: -48.506
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -568.483318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.483318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.535184 (E_RNA)
where:
Base-Base interactions energy: -417.680
where: short stacking energy: -166.662
Base-Backbone interact. energy: 0.764
local terms energy: -152.365353
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -46.408
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -570.992487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.992487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.333635 (E_RNA)
where:
Base-Base interactions energy: -408.321
where: short stacking energy: -160.576
Base-Backbone interact. energy: -0.001
local terms energy: -163.011828
where:
bonds (distance) C4'-P energy: -31.873
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -32.883
flat angles P-C4'-P energy: -19.418
tors. eta vs tors. theta energy: -49.357
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: 5, replica: 5
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -542.085796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.085796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.442549 (E_RNA)
where:
Base-Base interactions energy: -404.482
where: short stacking energy: -153.902
Base-Backbone interact. energy: -0.127
local terms energy: -139.727966
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -23.925
flat angles P-C4'-P energy: -19.296
tors. eta vs tors. theta energy: -42.698
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -540.473648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.473648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.773579 (E_RNA)
where:
Base-Base interactions energy: -405.146
where: short stacking energy: -153.390
Base-Backbone interact. energy: -0.125
local terms energy: -135.502199
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -20.356
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -14.835
tors. eta vs tors. theta energy: -42.645
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -554.353001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.353001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.400950 (E_RNA)
where:
Base-Base interactions energy: -411.803
where: short stacking energy: -163.411
Base-Backbone interact. energy: -0.255
local terms energy: -142.343499
where:
bonds (distance) C4'-P energy: -20.223
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -29.363
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -45.418
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: 4
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -514.662654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.662654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.232153 (E_RNA)
where:
Base-Base interactions energy: -382.570
where: short stacking energy: -146.616
Base-Backbone interact. energy: -0.019
local terms energy: -133.370824
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -20.156
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -18.129
tors. eta vs tors. theta energy: -39.734
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -522.641215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.641215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.090545 (E_RNA)
where:
Base-Base interactions energy: -381.226
where: short stacking energy: -144.825
Base-Backbone interact. energy: 0.233
local terms energy: -143.239709
where:
bonds (distance) C4'-P energy: -17.583
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -31.726
flat angles P-C4'-P energy: -24.391
tors. eta vs tors. theta energy: -43.397
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -488.168998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.168998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.857311 (E_RNA)
where:
Base-Base interactions energy: -356.976
where: short stacking energy: -135.948
Base-Backbone interact. energy: 0.328
local terms energy: -132.209172
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -24.538
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -16.130
tors. eta vs tors. theta energy: -34.522
Dist. restrs. and SS energy: 0.688 (S_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: 122
Temperature: 0.900000
Total energy: -594.517119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.517119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.822826 (E_RNA)
where:
Base-Base interactions energy: -429.712
where: short stacking energy: -170.706
Base-Backbone interact. energy: -0.001
local terms energy: -165.109544
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -31.067
flat angles C4'-P-C4' energy: -35.273
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -50.344
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -574.515187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.515187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.600658 (E_RNA)
where:
Base-Base interactions energy: -421.317
where: short stacking energy: -157.794
Base-Backbone interact. energy: -0.028
local terms energy: -153.256139
where:
bonds (distance) C4'-P energy: -22.021
bonds (distance) P-C4' energy: -23.971
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -47.914
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: 3, replica: 10
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -565.544854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.544854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.021618 (E_RNA)
where:
Base-Base interactions energy: -409.796
where: short stacking energy: -158.164
Base-Backbone interact. energy: -0.487
local terms energy: -155.738996
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -26.142
tors. eta vs tors. theta energy: -45.882
Dist. restrs. and SS energy: 0.477 (S_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: 122
Temperature: 1.050000
Total energy: -557.436202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.436202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.850937 (E_RNA)
where:
Base-Base interactions energy: -408.187
where: short stacking energy: -169.454
Base-Backbone interact. energy: -0.005
local terms energy: -149.658414
where:
bonds (distance) C4'-P energy: -18.512
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -46.810
Dist. restrs. and SS energy: 0.415 (S_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: 122
Temperature: 1.100000
Total energy: -552.770473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.770473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.975702 (E_RNA)
where:
Base-Base interactions energy: -407.313
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.209
local terms energy: -145.454188
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -26.166
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -43.774
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -548.365072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.365072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.566306 (E_RNA)
where:
Base-Base interactions energy: -398.782
where: short stacking energy: -157.887
Base-Backbone interact. energy: -0.060
local terms energy: -151.395525
where:
bonds (distance) C4'-P energy: -24.999
bonds (distance) P-C4' energy: -30.095
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -47.202
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -548.887468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.887468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.938217 (E_RNA)
where:
Base-Base interactions energy: -411.591
where: short stacking energy: -161.917
Base-Backbone interact. energy: -0.001
local terms energy: -137.346144
where:
bonds (distance) C4'-P energy: -20.718
bonds (distance) P-C4' energy: -16.062
flat angles C4'-P-C4' energy: -30.268
flat angles P-C4'-P energy: -21.158
tors. eta vs tors. theta energy: -49.139
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -534.704644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.704644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.067680 (E_RNA)
where:
Base-Base interactions energy: -396.769
where: short stacking energy: -153.739
Base-Backbone interact. energy: -0.014
local terms energy: -138.284043
where:
bonds (distance) C4'-P energy: -23.621
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -43.146
Dist. restrs. and SS energy: 0.363 (S_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: 122
Temperature: 1.300000
Total energy: -530.788701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.788701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.341684 (E_RNA)
where:
Base-Base interactions energy: -389.149
where: short stacking energy: -148.967
Base-Backbone interact. energy: -0.101
local terms energy: -142.091725
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -21.676
flat angles C4'-P-C4' energy: -26.372
flat angles P-C4'-P energy: -27.639
tors. eta vs tors. theta energy: -45.468
Dist. restrs. and SS energy: 0.553 (S_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: 122
Temperature: 1.350000
Total energy: -490.984863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.984863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.209908 (E_RNA)
where:
Base-Base interactions energy: -357.705
where: short stacking energy: -131.897
Base-Backbone interact. energy: -0.011
local terms energy: -133.494181
where:
bonds (distance) C4'-P energy: -25.139
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -17.633
tors. eta vs tors. theta energy: -34.644
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -588.263080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.263080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.426584 (E_RNA)
where:
Base-Base interactions energy: -430.605
where: short stacking energy: -174.722
Base-Backbone interact. energy: -0.123
local terms energy: -158.068018
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -29.259
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -49.190
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -571.078382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.078382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.164105 (E_RNA)
where:
Base-Base interactions energy: -421.164
where: short stacking energy: -163.812
Base-Backbone interact. energy: -0.003
local terms energy: -149.997144
where:
bonds (distance) C4'-P energy: -22.953
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -32.739
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -47.901
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -571.182137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.182137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.424895 (E_RNA)
where:
Base-Base interactions energy: -417.066
where: short stacking energy: -164.900
Base-Backbone interact. energy: -0.042
local terms energy: -154.316196
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -24.597
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -47.454
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: 4, replica: 9
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -556.919470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.919470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.041101 (E_RNA)
where:
Base-Base interactions energy: -410.863
where: short stacking energy: -154.817
Base-Backbone interact. energy: -0.284
local terms energy: -145.894386
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -32.120
flat angles C4'-P-C4' energy: -26.149
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -42.321
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -563.319288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.319288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.616928 (E_RNA)
where:
Base-Base interactions energy: -413.966
where: short stacking energy: -162.745
Base-Backbone interact. energy: -0.614
local terms energy: -149.714992
where:
bonds (distance) C4'-P energy: -20.413
bonds (distance) P-C4' energy: -22.899
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -21.501
tors. eta vs tors. theta energy: -51.615
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -556.160304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.160304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.517161 (E_RNA)
where:
Base-Base interactions energy: -408.611
where: short stacking energy: -165.098
Base-Backbone interact. energy: -0.575
local terms energy: -147.331130
where:
bonds (distance) C4'-P energy: -20.110
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -27.947
flat angles P-C4'-P energy: -26.239
tors. eta vs tors. theta energy: -46.160
Dist. restrs. and SS energy: 0.357 (S_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: 123
Temperature: 1.200000
Total energy: -548.110626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.110626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.407933 (E_RNA)
where:
Base-Base interactions energy: -400.561
where: short stacking energy: -151.259
Base-Backbone interact. energy: -0.035
local terms energy: -147.845932
where:
bonds (distance) C4'-P energy: -25.045
bonds (distance) P-C4' energy: -22.264
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -533.138232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.138232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.430812 (E_RNA)
where:
Base-Base interactions energy: -397.854
where: short stacking energy: -153.618
Base-Backbone interact. energy: -0.200
local terms energy: -135.377270
where:
bonds (distance) C4'-P energy: -19.802
bonds (distance) P-C4' energy: -24.986
flat angles C4'-P-C4' energy: -26.720
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -42.504
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -519.349758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.349758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.888239 (E_RNA)
where:
Base-Base interactions energy: -387.812
where: short stacking energy: -147.715
Base-Backbone interact. energy: -0.012
local terms energy: -132.064516
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -16.508
tors. eta vs tors. theta energy: -41.944
Dist. restrs. and SS energy: 0.538 (S_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: 123
Temperature: 1.350000
Total energy: -495.122593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.122593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.944889 (E_RNA)
where:
Base-Base interactions energy: -356.501
where: short stacking energy: -139.042
Base-Backbone interact. energy: -0.121
local terms energy: -139.322582
where:
bonds (distance) C4'-P energy: -23.133
bonds (distance) P-C4' energy: -28.004
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -19.649
tors. eta vs tors. theta energy: -37.944
Dist. restrs. and SS energy: 0.822 (S_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: 124
Temperature: 0.900000
Total energy: -590.556458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.556458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.745196 (E_RNA)
where:
Base-Base interactions energy: -428.571
where: short stacking energy: -171.720
Base-Backbone interact. energy: -0.186
local terms energy: -162.587305
where:
bonds (distance) C4'-P energy: -27.495
bonds (distance) P-C4' energy: -27.076
flat angles C4'-P-C4' energy: -35.490
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -49.833
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -571.256762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.256762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.531126 (E_RNA)
where:
Base-Base interactions energy: -410.561
where: short stacking energy: -159.563
Base-Backbone interact. energy: -0.002
local terms energy: -160.968801
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -27.036
tors. eta vs tors. theta energy: -46.334
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -573.600232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.600232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.138966 (E_RNA)
where:
Base-Base interactions energy: -420.547
where: short stacking energy: -162.098
Base-Backbone interact. energy: -0.159
local terms energy: -153.432830
where:
bonds (distance) C4'-P energy: -29.483
bonds (distance) P-C4' energy: -29.853
flat angles C4'-P-C4' energy: -29.462
flat angles P-C4'-P energy: -18.717
tors. eta vs tors. theta energy: -45.918
Dist. restrs. and SS energy: 0.539 (S_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: 124
Temperature: 1.050000
Total energy: -551.033895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.033895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.554001 (E_RNA)
where:
Base-Base interactions energy: -416.352
where: short stacking energy: -159.767
Base-Backbone interact. energy: -0.123
local terms energy: -135.079254
where:
bonds (distance) C4'-P energy: -20.248
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -20.898
tors. eta vs tors. theta energy: -41.523
Dist. restrs. and SS energy: 0.520 (S_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: 124
Temperature: 1.100000
Total energy: -551.836194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.836194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.205633 (E_RNA)
where:
Base-Base interactions energy: -397.664
where: short stacking energy: -155.211
Base-Backbone interact. energy: -0.005
local terms energy: -155.836531
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -30.056
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -24.628
tors. eta vs tors. theta energy: -50.942
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -549.243296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.243296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.753360 (E_RNA)
where:
Base-Base interactions energy: -399.034
where: short stacking energy: -155.481
Base-Backbone interact. energy: 0.060
local terms energy: -151.036694
where:
bonds (distance) C4'-P energy: -22.599
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -35.218
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -47.056
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -549.058977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.058977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.163610 (E_RNA)
where:
Base-Base interactions energy: -401.806
where: short stacking energy: -156.358
Base-Backbone interact. energy: -0.010
local terms energy: -147.347053
where:
bonds (distance) C4'-P energy: -30.793
bonds (distance) P-C4' energy: -21.486
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -18.726
tors. eta vs tors. theta energy: -47.091
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: 8, replica: 5
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -535.243031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.243031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.723777 (E_RNA)
where:
Base-Base interactions energy: -382.876
where: short stacking energy: -149.097
Base-Backbone interact. energy: -0.761
local terms energy: -152.086250
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -27.455
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -46.751
Dist. restrs. and SS energy: 0.481 (S_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: 124
Temperature: 1.300000
Total energy: -521.166006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.166006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.569583 (E_RNA)
where:
Base-Base interactions energy: -392.845
where: short stacking energy: -144.600
Base-Backbone interact. energy: -0.012
local terms energy: -129.356653
where:
bonds (distance) C4'-P energy: -20.305
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -44.454
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -487.778569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.778569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.646076 (E_RNA)
where:
Base-Base interactions energy: -361.082
where: short stacking energy: -134.291
Base-Backbone interact. energy: -0.566
local terms energy: -126.997475
where:
bonds (distance) C4'-P energy: -20.811
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -16.433
tors. eta vs tors. theta energy: -35.255
Dist. restrs. and SS energy: 0.868 (S_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: 125
Temperature: 0.900000
Total energy: -593.293448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.293448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.349513 (E_RNA)
where:
Base-Base interactions energy: -428.402
where: short stacking energy: -168.035
Base-Backbone interact. energy: -0.001
local terms energy: -164.946821
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -32.826
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -20.876
tors. eta vs tors. theta energy: -51.206
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: 2, replica: 6
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -572.698168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.698168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.096479 (E_RNA)
where:
Base-Base interactions energy: -413.321
where: short stacking energy: -164.574
Base-Backbone interact. energy: -0.582
local terms energy: -159.193692
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -32.126
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -25.024
tors. eta vs tors. theta energy: -45.647
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -568.227335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.227335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.584862 (E_RNA)
where:
Base-Base interactions energy: -407.927
where: short stacking energy: -160.746
Base-Backbone interact. energy: -0.280
local terms energy: -160.377488
where:
bonds (distance) C4'-P energy: -29.238
bonds (distance) P-C4' energy: -31.946
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -45.126
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: 4, replica: 1
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -559.143303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.143303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.181866 (E_RNA)
where:
Base-Base interactions energy: -414.559
where: short stacking energy: -156.949
Base-Backbone interact. energy: 0.286
local terms energy: -145.009206
where:
bonds (distance) C4'-P energy: -19.553
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -44.460
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -554.981518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.981518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.145348 (E_RNA)
where:
Base-Base interactions energy: -403.252
where: short stacking energy: -157.298
Base-Backbone interact. energy: -0.238
local terms energy: -151.655584
where:
bonds (distance) C4'-P energy: -25.010
bonds (distance) P-C4' energy: -25.806
flat angles C4'-P-C4' energy: -32.342
flat angles P-C4'-P energy: -24.288
tors. eta vs tors. theta energy: -44.209
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: 6, replica: 3
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -549.088888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.088888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.698652 (E_RNA)
where:
Base-Base interactions energy: -398.142
where: short stacking energy: -156.803
Base-Backbone interact. energy: -0.050
local terms energy: -152.880703
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -30.720
flat angles C4'-P-C4' energy: -30.000
flat angles P-C4'-P energy: -17.880
tors. eta vs tors. theta energy: -46.930
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -532.436335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.436335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.635992 (E_RNA)
where:
Base-Base interactions energy: -381.362
where: short stacking energy: -149.378
Base-Backbone interact. energy: -0.442
local terms energy: -151.832560
where:
bonds (distance) C4'-P energy: -25.625
bonds (distance) P-C4' energy: -26.457
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -22.302
tors. eta vs tors. theta energy: -46.857
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -529.820488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.820488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.219373 (E_RNA)
where:
Base-Base interactions energy: -394.786
where: short stacking energy: -152.371
Base-Backbone interact. energy: -0.204
local terms energy: -135.229309
where:
bonds (distance) C4'-P energy: -22.207
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -27.357
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -39.693
Dist. restrs. and SS energy: 0.399 (S_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: 125
Temperature: 1.300000
Total energy: -522.457489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.457489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.905745 (E_RNA)
where:
Base-Base interactions energy: -375.978
where: short stacking energy: -152.443
Base-Backbone interact. energy: -0.242
local terms energy: -147.685466
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -30.773
flat angles C4'-P-C4' energy: -28.563
flat angles P-C4'-P energy: -15.090
tors. eta vs tors. theta energy: -47.057
Dist. restrs. and SS energy: 1.448 (S_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: 125
Temperature: 1.350000
Total energy: -472.456700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.456700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.952907 (E_RNA)
where:
Base-Base interactions energy: -361.104
where: short stacking energy: -134.361
Base-Backbone interact. energy: -0.060
local terms energy: -111.788419
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -19.842
flat angles C4'-P-C4' energy: -20.959
flat angles P-C4'-P energy: -14.680
tors. eta vs tors. theta energy: -31.166
Dist. restrs. and SS energy: 0.496 (S_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: 126
Temperature: 0.900000
Total energy: -591.442555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.442555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.506812 (E_RNA)
where:
Base-Base interactions energy: -425.647
where: short stacking energy: -165.819
Base-Backbone interact. energy: -0.022
local terms energy: -165.953101
where:
bonds (distance) C4'-P energy: -28.302
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -27.140
tors. eta vs tors. theta energy: -49.662
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -575.682424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.682424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.815193 (E_RNA)
where:
Base-Base interactions energy: -418.394
where: short stacking energy: -155.996
Base-Backbone interact. energy: -0.223
local terms energy: -157.198500
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -29.805
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -24.271
tors. eta vs tors. theta energy: -44.327
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: 3, replica: 1
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -573.093302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.093302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.330812 (E_RNA)
where:
Base-Base interactions energy: -420.413
where: short stacking energy: -167.101
Base-Backbone interact. energy: -0.523
local terms energy: -152.501881
where:
bonds (distance) C4'-P energy: -22.472
bonds (distance) P-C4' energy: -32.639
flat angles C4'-P-C4' energy: -27.601
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -48.242
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -568.839885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.839885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.951804 (E_RNA)
where:
Base-Base interactions energy: -416.614
where: short stacking energy: -157.927
Base-Backbone interact. energy: -0.011
local terms energy: -152.327049
where:
bonds (distance) C4'-P energy: -24.188
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -28.801
flat angles P-C4'-P energy: -24.859
tors. eta vs tors. theta energy: -44.909
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -557.851112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.851112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.902704 (E_RNA)
where:
Base-Base interactions energy: -406.224
where: short stacking energy: -161.254
Base-Backbone interact. energy: -0.004
local terms energy: -152.084773
where:
bonds (distance) C4'-P energy: -21.004
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -549.624953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.624953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.810353 (E_RNA)
where:
Base-Base interactions energy: -396.709
where: short stacking energy: -150.304
Base-Backbone interact. energy: -0.122
local terms energy: -152.979309
where:
bonds (distance) C4'-P energy: -29.290
bonds (distance) P-C4' energy: -24.679
flat angles C4'-P-C4' energy: -31.692
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -46.447
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -535.131011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.131011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.647938 (E_RNA)
where:
Base-Base interactions energy: -400.018
where: short stacking energy: -152.248
Base-Backbone interact. energy: 0.132
local terms energy: -136.511630
where:
bonds (distance) C4'-P energy: -13.394
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -43.311
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -527.504454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.504454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.647453 (E_RNA)
where:
Base-Base interactions energy: -391.874
where: short stacking energy: -153.094
Base-Backbone interact. energy: -0.010
local terms energy: -135.782142
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -27.109
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -44.975
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -520.317043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.317043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.027311 (E_RNA)
where:
Base-Base interactions energy: -391.328
where: short stacking energy: -148.753
Base-Backbone interact. energy: -0.002
local terms energy: -129.697253
where:
bonds (distance) C4'-P energy: -22.177
bonds (distance) P-C4' energy: -19.544
flat angles C4'-P-C4' energy: -24.206
flat angles P-C4'-P energy: -20.189
tors. eta vs tors. theta energy: -43.580
Dist. restrs. and SS energy: 0.710 (S_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: 126
Temperature: 1.350000
Total energy: -494.099231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.099231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.415631 (E_RNA)
where:
Base-Base interactions energy: -368.050
where: short stacking energy: -139.561
Base-Backbone interact. energy: -0.015
local terms energy: -126.687751
where:
bonds (distance) C4'-P energy: -26.847
bonds (distance) P-C4' energy: -21.608
flat angles C4'-P-C4' energy: -19.238
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -37.388
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -587.616765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.616765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.742542 (E_RNA)
where:
Base-Base interactions energy: -426.555
where: short stacking energy: -168.109
Base-Backbone interact. energy: -0.164
local terms energy: -161.090388
where:
bonds (distance) C4'-P energy: -30.299
bonds (distance) P-C4' energy: -25.492
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -26.967
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -584.542956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.542956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.697884 (E_RNA)
where:
Base-Base interactions energy: -425.136
where: short stacking energy: -171.347
Base-Backbone interact. energy: -0.005
local terms energy: -159.556877
where:
bonds (distance) C4'-P energy: -28.859
bonds (distance) P-C4' energy: -26.984
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -47.677
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: 3, replica: 6
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -565.827538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.827538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.973452 (E_RNA)
where:
Base-Base interactions energy: -416.810
where: short stacking energy: -159.116
Base-Backbone interact. energy: -0.003
local terms energy: -149.161180
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -27.695
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -46.890
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -566.469863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.469863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.668862 (E_RNA)
where:
Base-Base interactions energy: -414.987
where: short stacking energy: -161.860
Base-Backbone interact. energy: -0.156
local terms energy: -151.526080
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -29.062
flat angles P-C4'-P energy: -20.671
tors. eta vs tors. theta energy: -46.753
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: 5, replica: 10
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -559.795938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.795938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.979546 (E_RNA)
where:
Base-Base interactions energy: -407.270
where: short stacking energy: -163.691
Base-Backbone interact. energy: -0.001
local terms energy: -152.708592
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -29.721
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: -46.224
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: 6, replica: 3
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -540.678836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.678836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.159117 (E_RNA)
where:
Base-Base interactions energy: -391.623
where: short stacking energy: -153.690
Base-Backbone interact. energy: -0.019
local terms energy: -149.516878
where:
bonds (distance) C4'-P energy: -30.024
bonds (distance) P-C4' energy: -23.137
flat angles C4'-P-C4' energy: -29.009
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -45.068
Dist. restrs. and SS energy: 0.480 (S_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: 127
Temperature: 1.200000
Total energy: -530.403657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.403657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.465263 (E_RNA)
where:
Base-Base interactions energy: -387.764
where: short stacking energy: -147.578
Base-Backbone interact. energy: -0.061
local terms energy: -146.222276
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -25.592
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -43.777
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.583 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -516.753786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.753786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.130474 (E_RNA)
where:
Base-Base interactions energy: -376.418
where: short stacking energy: -144.506
Base-Backbone interact. energy: -0.949
local terms energy: -139.764098
where:
bonds (distance) C4'-P energy: -24.780
bonds (distance) P-C4' energy: -19.718
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -42.467
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -529.796362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.796362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.216039 (E_RNA)
where:
Base-Base interactions energy: -396.549
where: short stacking energy: -154.834
Base-Backbone interact. energy: 3.252
local terms energy: -136.918893
where:
bonds (distance) C4'-P energy: -22.563
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -28.941
flat angles P-C4'-P energy: -15.185
tors. eta vs tors. theta energy: -44.493
Dist. restrs. and SS energy: 0.420 (S_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: 127
Temperature: 1.350000
Total energy: -476.130658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.130658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.267018 (E_RNA)
where:
Base-Base interactions energy: -346.095
where: short stacking energy: -123.843
Base-Backbone interact. energy: -0.033
local terms energy: -130.138663
where:
bonds (distance) C4'-P energy: -20.015
bonds (distance) P-C4' energy: -26.029
flat angles C4'-P-C4' energy: -27.944
flat angles P-C4'-P energy: -20.728
tors. eta vs tors. theta energy: -35.423
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: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -580.988605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.988605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.323707 (E_RNA)
where:
Base-Base interactions energy: -423.277
where: short stacking energy: -160.194
Base-Backbone interact. energy: -0.004
local terms energy: -159.884948
where:
bonds (distance) C4'-P energy: -30.326
bonds (distance) P-C4' energy: -31.861
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -46.076
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -578.013075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.013075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.325788 (E_RNA)
where:
Base-Base interactions energy: -413.852
where: short stacking energy: -164.736
Base-Backbone interact. energy: -0.042
local terms energy: -164.432314
where:
bonds (distance) C4'-P energy: -27.346
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -34.478
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -50.850
Dist. restrs. and SS energy: 0.313 (S_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: 128
Temperature: 1.000000
Total energy: -561.598751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.598751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.717213 (E_RNA)
where:
Base-Base interactions energy: -419.414
where: short stacking energy: -166.588
Base-Backbone interact. energy: -0.171
local terms energy: -143.210475
where:
bonds (distance) C4'-P energy: -18.348
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -30.420
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -46.384
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -566.797666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.797666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.306004 (E_RNA)
where:
Base-Base interactions energy: -420.451
where: short stacking energy: -171.538
Base-Backbone interact. energy: -0.020
local terms energy: -147.553654
where:
bonds (distance) C4'-P energy: -23.029
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -47.955
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -550.864617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.864617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.148790 (E_RNA)
where:
Base-Base interactions energy: -405.484
where: short stacking energy: -158.732
Base-Backbone interact. energy: -0.023
local terms energy: -145.642082
where:
bonds (distance) C4'-P energy: -18.386
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -45.146
Dist. restrs. and SS energy: 0.284 (S_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: 128
Temperature: 1.150000
Total energy: -529.390784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.390784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.633164 (E_RNA)
where:
Base-Base interactions energy: -383.005
where: short stacking energy: -146.120
Base-Backbone interact. energy: -0.327
local terms energy: -147.362433
where:
bonds (distance) C4'-P energy: -23.881
bonds (distance) P-C4' energy: -25.245
flat angles C4'-P-C4' energy: -29.876
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -45.812
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -541.574758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.574758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.874813 (E_RNA)
where:
Base-Base interactions energy: -392.712
where: short stacking energy: -154.817
Base-Backbone interact. energy: -0.003
local terms energy: -149.219060
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -26.212
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -23.920
tors. eta vs tors. theta energy: -44.600
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -523.812256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.812256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.764245 (E_RNA)
where:
Base-Base interactions energy: -386.018
where: short stacking energy: -153.764
Base-Backbone interact. energy: -0.109
local terms energy: -138.974684
where:
bonds (distance) C4'-P energy: -19.255
bonds (distance) P-C4' energy: -33.396
flat angles C4'-P-C4' energy: -27.346
flat angles P-C4'-P energy: -13.573
tors. eta vs tors. theta energy: -45.404
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -490.786650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.786650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.213256 (E_RNA)
where:
Base-Base interactions energy: -378.702
where: short stacking energy: -140.133
Base-Backbone interact. energy: -0.012
local terms energy: -112.705883
where:
bonds (distance) C4'-P energy: -18.591
bonds (distance) P-C4' energy: -13.234
flat angles C4'-P-C4' energy: -20.714
flat angles P-C4'-P energy: -20.798
tors. eta vs tors. theta energy: -39.369
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -510.388941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.388941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.054224 (E_RNA)
where:
Base-Base interactions energy: -379.994
where: short stacking energy: -141.269
Base-Backbone interact. energy: -0.760
local terms energy: -130.890376
where:
bonds (distance) C4'-P energy: -16.619
bonds (distance) P-C4' energy: -24.982
flat angles C4'-P-C4' energy: -27.057
flat angles P-C4'-P energy: -19.546
tors. eta vs tors. theta energy: -42.687
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -580.950370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.950370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.208952 (E_RNA)
where:
Base-Base interactions energy: -425.275
where: short stacking energy: -162.084
Base-Backbone interact. energy: -0.082
local terms energy: -156.202210
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -33.262
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -45.879
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -587.763427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.763427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.935722 (E_RNA)
where:
Base-Base interactions energy: -428.609
where: short stacking energy: -166.711
Base-Backbone interact. energy: -0.001
local terms energy: -159.325835
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -30.881
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -49.337
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -574.309599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.309599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.477337 (E_RNA)
where:
Base-Base interactions energy: -414.315
where: short stacking energy: -164.642
Base-Backbone interact. energy: -0.001
local terms energy: -160.160610
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -34.677
flat angles C4'-P-C4' energy: -34.484
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -44.672
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -547.132324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.132324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.382720 (E_RNA)
where:
Base-Base interactions energy: -401.147
where: short stacking energy: -157.330
Base-Backbone interact. energy: -0.089
local terms energy: -146.850115
where:
bonds (distance) C4'-P energy: -24.249
bonds (distance) P-C4' energy: -25.732
flat angles C4'-P-C4' energy: -31.857
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -39.749
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -556.379854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.379854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.001065 (E_RNA)
where:
Base-Base interactions energy: -407.925
where: short stacking energy: -162.868
Base-Backbone interact. energy: -0.041
local terms energy: -149.034341
where:
bonds (distance) C4'-P energy: -29.175
bonds (distance) P-C4' energy: -31.099
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -43.598
Dist. restrs. and SS energy: 0.621 (S_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: 129
Temperature: 1.150000
Total energy: -551.368642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.368642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.542637 (E_RNA)
where:
Base-Base interactions energy: -404.973
where: short stacking energy: -161.620
Base-Backbone interact. energy: -0.239
local terms energy: -146.330223
where:
bonds (distance) C4'-P energy: -18.477
bonds (distance) P-C4' energy: -25.502
flat angles C4'-P-C4' energy: -33.671
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -46.553
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: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -534.028126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.028126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.252687 (E_RNA)
where:
Base-Base interactions energy: -397.458
where: short stacking energy: -149.242
Base-Backbone interact. energy: -0.167
local terms energy: -136.627059
where:
bonds (distance) C4'-P energy: -17.672
bonds (distance) P-C4' energy: -25.049
flat angles C4'-P-C4' energy: -31.626
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -42.581
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: 8, replica: 8
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -499.919802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.919802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.717290 (E_RNA)
where:
Base-Base interactions energy: -370.733
where: short stacking energy: -141.364
Base-Backbone interact. energy: -0.009
local terms energy: -129.974745
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -22.419
flat angles C4'-P-C4' energy: -26.202
flat angles P-C4'-P energy: -16.030
tors. eta vs tors. theta energy: -38.908
Dist. restrs. and SS energy: 0.797 (S_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: 129
Temperature: 1.300000
Total energy: -523.198714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.198714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.854807 (E_RNA)
where:
Base-Base interactions energy: -389.830
where: short stacking energy: -149.315
Base-Backbone interact. energy: -0.003
local terms energy: -134.021966
where:
bonds (distance) C4'-P energy: -21.704
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -28.034
flat angles P-C4'-P energy: -18.600
tors. eta vs tors. theta energy: -40.613
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -507.057562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.057562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.708311 (E_RNA)
where:
Base-Base interactions energy: -378.822
where: short stacking energy: -149.029
Base-Backbone interact. energy: 4.444
local terms energy: -133.355688
where:
bonds (distance) C4'-P energy: -21.566
bonds (distance) P-C4' energy: -24.245
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -18.820
tors. eta vs tors. theta energy: -40.598
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -571.005721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.005721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.435557 (E_RNA)
where:
Base-Base interactions energy: -418.359
where: short stacking energy: -158.145
Base-Backbone interact. energy: -0.395
local terms energy: -152.680855
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -22.735
flat angles C4'-P-C4' energy: -29.881
flat angles P-C4'-P energy: -24.915
tors. eta vs tors. theta energy: -45.868
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -569.712664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.712664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.826224 (E_RNA)
where:
Base-Base interactions energy: -416.507
where: short stacking energy: -163.890
Base-Backbone interact. energy: -0.001
local terms energy: -153.318785
where:
bonds (distance) C4'-P energy: -23.018
bonds (distance) P-C4' energy: -18.752
flat angles C4'-P-C4' energy: -35.435
flat angles P-C4'-P energy: -27.647
tors. eta vs tors. theta energy: -48.466
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: 3, replica: 9
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -574.245866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.245866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.373627 (E_RNA)
where:
Base-Base interactions energy: -418.868
where: short stacking energy: -164.393
Base-Backbone interact. energy: -0.003
local terms energy: -155.502259
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -32.453
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -46.443
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: 4, replica: 10
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -555.435029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.435029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.723669 (E_RNA)
where:
Base-Base interactions energy: -402.852
where: short stacking energy: -153.302
Base-Backbone interact. energy: 0.875
local terms energy: -153.747159
where:
bonds (distance) C4'-P energy: -24.583
bonds (distance) P-C4' energy: -29.697
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -45.828
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -545.787352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.787352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.887621 (E_RNA)
where:
Base-Base interactions energy: -395.831
where: short stacking energy: -149.775
Base-Backbone interact. energy: 0.062
local terms energy: -150.118633
where:
bonds (distance) C4'-P energy: -24.441
bonds (distance) P-C4' energy: -33.102
flat angles C4'-P-C4' energy: -31.148
flat angles P-C4'-P energy: -19.535
tors. eta vs tors. theta energy: -41.894
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -551.521683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.521683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.769365 (E_RNA)
where:
Base-Base interactions energy: -408.484
where: short stacking energy: -159.833
Base-Backbone interact. energy: -0.187
local terms energy: -143.349166
where:
bonds (distance) C4'-P energy: -19.259
bonds (distance) P-C4' energy: -28.675
flat angles C4'-P-C4' energy: -30.000
flat angles P-C4'-P energy: -19.009
tors. eta vs tors. theta energy: -46.406
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -516.101636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.101636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.636901 (E_RNA)
where:
Base-Base interactions energy: -385.638
where: short stacking energy: -150.124
Base-Backbone interact. energy: -0.048
local terms energy: -130.951080
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -20.404
flat angles C4'-P-C4' energy: -25.122
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -43.572
Dist. restrs. and SS energy: 0.535 (S_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: 130
Temperature: 1.250000
Total energy: -501.113050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.113050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.473756 (E_RNA)
where:
Base-Base interactions energy: -377.999
where: short stacking energy: -148.908
Base-Backbone interact. energy: 0.743
local terms energy: -124.218204
where:
bonds (distance) C4'-P energy: -12.638
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -13.652
tors. eta vs tors. theta energy: -41.829
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -510.773015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.773015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.282094 (E_RNA)
where:
Base-Base interactions energy: -368.996
where: short stacking energy: -140.053
Base-Backbone interact. energy: -0.056
local terms energy: -142.229788
where:
bonds (distance) C4'-P energy: -27.680
bonds (distance) P-C4' energy: -27.650
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -41.259
Dist. restrs. and SS energy: 0.509 (S_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: 130
Temperature: 1.350000
Total energy: -513.824966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.824966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.384250 (E_RNA)
where:
Base-Base interactions energy: -385.301
where: short stacking energy: -147.079
Base-Backbone interact. energy: -0.021
local terms energy: -129.062879
where:
bonds (distance) C4'-P energy: -22.695
bonds (distance) P-C4' energy: -17.152
flat angles C4'-P-C4' energy: -26.117
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -41.111
Dist. restrs. and SS energy: 0.559 (S_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: 131
Temperature: 0.900000
Total energy: -584.129643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.129643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.154927 (E_RNA)
where:
Base-Base interactions energy: -421.541
where: short stacking energy: -169.383
Base-Backbone interact. energy: -0.010
local terms energy: -162.603617
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -34.434
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -48.979
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: 1
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -576.183535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.183535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.287696 (E_RNA)
where:
Base-Base interactions energy: -424.882
where: short stacking energy: -164.378
Base-Backbone interact. energy: -0.009
local terms energy: -151.933331
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -25.449
flat angles C4'-P-C4' energy: -29.608
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -46.008
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -568.257344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.257344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.497581 (E_RNA)
where:
Base-Base interactions energy: -408.054
where: short stacking energy: -161.336
Base-Backbone interact. energy: -0.050
local terms energy: -160.394128
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -31.009
flat angles C4'-P-C4' energy: -28.915
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -49.321
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -564.018331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.018331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.710519 (E_RNA)
where:
Base-Base interactions energy: -411.358
where: short stacking energy: -168.109
Base-Backbone interact. energy: -0.003
local terms energy: -153.350742
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -34.404
flat angles C4'-P-C4' energy: -28.836
flat angles P-C4'-P energy: -18.892
tors. eta vs tors. theta energy: -45.230
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -547.739936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.739936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.854966 (E_RNA)
where:
Base-Base interactions energy: -409.666
where: short stacking energy: -158.894
Base-Backbone interact. energy: -0.005
local terms energy: -138.184776
where:
bonds (distance) C4'-P energy: -25.416
bonds (distance) P-C4' energy: -22.619
flat angles C4'-P-C4' energy: -27.553
flat angles P-C4'-P energy: -17.131
tors. eta vs tors. theta energy: -45.466
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -542.796127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.796127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.965180 (E_RNA)
where:
Base-Base interactions energy: -393.763
where: short stacking energy: -151.821
Base-Backbone interact. energy: 0.377
local terms energy: -149.578748
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -32.009
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -18.213
tors. eta vs tors. theta energy: -43.359
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -524.840523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.840523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.129667 (E_RNA)
where:
Base-Base interactions energy: -392.241
where: short stacking energy: -149.793
Base-Backbone interact. energy: 0.613
local terms energy: -133.501249
where:
bonds (distance) C4'-P energy: -13.062
bonds (distance) P-C4' energy: -24.310
flat angles C4'-P-C4' energy: -26.992
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -42.911
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -517.605043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.605043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.141080 (E_RNA)
where:
Base-Base interactions energy: -393.390
where: short stacking energy: -153.860
Base-Backbone interact. energy: -0.583
local terms energy: -124.167782
where:
bonds (distance) C4'-P energy: -24.100
bonds (distance) P-C4' energy: -22.753
flat angles C4'-P-C4' energy: -23.929
flat angles P-C4'-P energy: -9.495
tors. eta vs tors. theta energy: -43.891
Dist. restrs. and SS energy: 0.536 (S_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: 131
Temperature: 1.300000
Total energy: -501.221635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.221635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.461669 (E_RNA)
where:
Base-Base interactions energy: -379.456
where: short stacking energy: -139.354
Base-Backbone interact. energy: -0.043
local terms energy: -121.962421
where:
bonds (distance) C4'-P energy: -15.104
bonds (distance) P-C4' energy: -23.148
flat angles C4'-P-C4' energy: -25.579
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -36.707
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -515.780359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.780359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.361152 (E_RNA)
where:
Base-Base interactions energy: -381.864
where: short stacking energy: -147.758
Base-Backbone interact. energy: -0.857
local terms energy: -133.640067
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -26.712
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -40.839
Dist. restrs. and SS energy: 0.581 (S_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: 132
Temperature: 0.900000
Total energy: -584.847610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.847610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.919913 (E_RNA)
where:
Base-Base interactions energy: -428.182
where: short stacking energy: -164.490
Base-Backbone interact. energy: -0.047
local terms energy: -156.690050
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -48.677
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: 2, replica: 1
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -569.417277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.417277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.865443 (E_RNA)
where:
Base-Base interactions energy: -418.591
where: short stacking energy: -158.450
Base-Backbone interact. energy: -0.066
local terms energy: -151.208667
where:
bonds (distance) C4'-P energy: -27.708
bonds (distance) P-C4' energy: -25.131
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -42.495
Dist. restrs. and SS energy: 0.448 (S_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: 132
Temperature: 1.000000
Total energy: -571.254558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.254558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.381019 (E_RNA)
where:
Base-Base interactions energy: -408.876
where: short stacking energy: -161.682
Base-Backbone interact. energy: -0.212
local terms energy: -162.293086
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -34.301
flat angles P-C4'-P energy: -23.949
tors. eta vs tors. theta energy: -46.677
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -570.393815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.393815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.863705 (E_RNA)
where:
Base-Base interactions energy: -407.926
where: short stacking energy: -158.493
Base-Backbone interact. energy: -0.079
local terms energy: -162.858523
where:
bonds (distance) C4'-P energy: -32.346
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -44.453
Dist. restrs. and SS energy: 0.470 (S_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: 132
Temperature: 1.100000
Total energy: -555.581609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.581609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.901574 (E_RNA)
where:
Base-Base interactions energy: -400.369
where: short stacking energy: -151.765
Base-Backbone interact. energy: -0.001
local terms energy: -155.530793
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -30.374
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -44.962
Dist. restrs. and SS energy: 0.320 (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: 132
Temperature: 1.150000
Total energy: -550.310874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.310874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.394467 (E_RNA)
where:
Base-Base interactions energy: -400.236
where: short stacking energy: -155.525
Base-Backbone interact. energy: -0.241
local terms energy: -149.917398
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -47.812
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -544.931993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.931993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.680765 (E_RNA)
where:
Base-Base interactions energy: -392.817
where: short stacking energy: -153.477
Base-Backbone interact. energy: -0.004
local terms energy: -152.859803
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -23.994
flat angles C4'-P-C4' energy: -32.352
flat angles P-C4'-P energy: -26.320
tors. eta vs tors. theta energy: -48.867
Dist. restrs. and SS energy: 0.749 (S_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: 132
Temperature: 1.250000
Total energy: -539.149785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.149785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.365074 (E_RNA)
where:
Base-Base interactions energy: -394.531
where: short stacking energy: -154.385
Base-Backbone interact. energy: -0.070
local terms energy: -144.764189
where:
bonds (distance) C4'-P energy: -18.659
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -46.545
Dist. restrs. and SS energy: 0.215 (S_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: 132
Temperature: 1.300000
Total energy: -519.440223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.440223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.186973 (E_RNA)
where:
Base-Base interactions energy: -381.415
where: short stacking energy: -146.106
Base-Backbone interact. energy: -0.033
local terms energy: -138.738584
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -27.333
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -41.387
Dist. restrs. and SS energy: 0.747 (S_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: 132
Temperature: 1.350000
Total energy: -476.711014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.711014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.277522 (E_RNA)
where:
Base-Base interactions energy: -351.006
where: short stacking energy: -130.731
Base-Backbone interact. energy: 2.259
local terms energy: -128.530520
where:
bonds (distance) C4'-P energy: -19.917
bonds (distance) P-C4' energy: -27.097
flat angles C4'-P-C4' energy: -28.263
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -33.082
Dist. restrs. and SS energy: 0.567 (S_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: 133
Temperature: 0.900000
Total energy: -582.900674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.900674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.137228 (E_RNA)
where:
Base-Base interactions energy: -421.071
where: short stacking energy: -165.233
Base-Backbone interact. energy: -0.025
local terms energy: -162.374895
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -34.487
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -46.751
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -583.794487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.794487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.884557 (E_RNA)
where:
Base-Base interactions energy: -421.712
where: short stacking energy: -168.749
Base-Backbone interact. energy: -0.122
local terms energy: -162.049781
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -26.708
tors. eta vs tors. theta energy: -47.649
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: 1
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -564.931213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.931213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.179120 (E_RNA)
where:
Base-Base interactions energy: -410.211
where: short stacking energy: -164.285
Base-Backbone interact. energy: -0.281
local terms energy: -154.687273
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -28.139
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -48.644
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -564.829835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.829835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.186032 (E_RNA)
where:
Base-Base interactions energy: -410.143
where: short stacking energy: -159.489
Base-Backbone interact. energy: -0.290
local terms energy: -154.753153
where:
bonds (distance) C4'-P energy: -27.174
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -23.682
tors. eta vs tors. theta energy: -46.526
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -561.650948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.650948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.995590 (E_RNA)
where:
Base-Base interactions energy: -412.696
where: short stacking energy: -162.445
Base-Backbone interact. energy: -0.004
local terms energy: -149.295962
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -18.559
tors. eta vs tors. theta energy: -48.959
Dist. restrs. and SS energy: 0.345 (S_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: 133
Temperature: 1.150000
Total energy: -554.116699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.116699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.306675 (E_RNA)
where:
Base-Base interactions energy: -405.229
where: short stacking energy: -158.199
Base-Backbone interact. energy: -0.003
local terms energy: -151.322537
where:
bonds (distance) C4'-P energy: -26.692
bonds (distance) P-C4' energy: -24.577
flat angles C4'-P-C4' energy: -32.668
flat angles P-C4'-P energy: -15.794
tors. eta vs tors. theta energy: -51.592
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -525.945607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.945607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.080228 (E_RNA)
where:
Base-Base interactions energy: -388.166
where: short stacking energy: -145.156
Base-Backbone interact. energy: -0.001
local terms energy: -138.145154
where:
bonds (distance) C4'-P energy: -20.118
bonds (distance) P-C4' energy: -20.325
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -46.704
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -534.945416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.945416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.838398 (E_RNA)
where:
Base-Base interactions energy: -396.514
where: short stacking energy: -151.776
Base-Backbone interact. energy: 1.300
local terms energy: -140.624596
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -43.479
Dist. restrs. and SS energy: 0.893 (S_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: 133
Temperature: 1.300000
Total energy: -523.824399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.824399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.117533 (E_RNA)
where:
Base-Base interactions energy: -387.606
where: short stacking energy: -141.167
Base-Backbone interact. energy: -0.578
local terms energy: -136.090204
where:
bonds (distance) C4'-P energy: -27.421
bonds (distance) P-C4' energy: -27.562
flat angles C4'-P-C4' energy: -20.337
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -39.066
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -473.833474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.833474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.725336 (E_RNA)
where:
Base-Base interactions energy: -350.360
where: short stacking energy: -131.065
Base-Backbone interact. energy: 1.311
local terms energy: -125.676651
where:
bonds (distance) C4'-P energy: -23.238
bonds (distance) P-C4' energy: -13.471
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -25.341
tors. eta vs tors. theta energy: -33.354
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -587.335617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.335617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.565147 (E_RNA)
where:
Base-Base interactions energy: -423.097
where: short stacking energy: -168.234
Base-Backbone interact. energy: -0.003
local terms energy: -164.464964
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -26.864
tors. eta vs tors. theta energy: -49.592
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: 2, replica: 9
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -587.887501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.887501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.143000 (E_RNA)
where:
Base-Base interactions energy: -426.403
where: short stacking energy: -170.720
Base-Backbone interact. energy: -0.197
local terms energy: -161.542897
where:
bonds (distance) C4'-P energy: -27.946
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -33.144
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -49.222
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: 3, replica: 1
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -573.412105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.412105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.579706 (E_RNA)
where:
Base-Base interactions energy: -419.411
where: short stacking energy: -162.234
Base-Backbone interact. energy: -0.065
local terms energy: -154.103437
where:
bonds (distance) C4'-P energy: -26.789
bonds (distance) P-C4' energy: -24.744
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -49.107
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -570.292278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.292278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.607228 (E_RNA)
where:
Base-Base interactions energy: -415.044
where: short stacking energy: -161.982
Base-Backbone interact. energy: -0.578
local terms energy: -154.985554
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -22.948
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -48.733
Dist. restrs. and SS energy: 0.315 (S_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: 134
Temperature: 1.100000
Total energy: -547.032479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.032479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.378354 (E_RNA)
where:
Base-Base interactions energy: -404.138
where: short stacking energy: -159.050
Base-Backbone interact. energy: -0.004
local terms energy: -144.182185
where:
bonds (distance) C4'-P energy: -26.692
bonds (distance) P-C4' energy: -21.957
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -43.730
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -534.695981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.695981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.108771 (E_RNA)
where:
Base-Base interactions energy: -397.108
where: short stacking energy: -151.928
Base-Backbone interact. energy: -0.029
local terms energy: -137.971579
where:
bonds (distance) C4'-P energy: -24.010
bonds (distance) P-C4' energy: -21.590
flat angles C4'-P-C4' energy: -29.774
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -43.144
Dist. restrs. and SS energy: 0.413 (S_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: 134
Temperature: 1.200000
Total energy: -545.184884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.184884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.533372 (E_RNA)
where:
Base-Base interactions energy: -395.424
where: short stacking energy: -151.861
Base-Backbone interact. energy: -0.249
local terms energy: -149.967503
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -22.416
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -25.088
tors. eta vs tors. theta energy: -46.156
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -530.524067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.524067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.041124 (E_RNA)
where:
Base-Base interactions energy: -393.798
where: short stacking energy: -155.606
Base-Backbone interact. energy: -0.005
local terms energy: -137.238244
where:
bonds (distance) C4'-P energy: -23.518
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -29.144
flat angles P-C4'-P energy: -14.854
tors. eta vs tors. theta energy: -43.576
Dist. restrs. and SS energy: 0.517 (S_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: 134
Temperature: 1.300000
Total energy: -529.200338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.200338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.086726 (E_RNA)
where:
Base-Base interactions energy: -395.518
where: short stacking energy: -150.126
Base-Backbone interact. energy: -0.047
local terms energy: -137.643728
where:
bonds (distance) C4'-P energy: -22.017
bonds (distance) P-C4' energy: -24.496
flat angles C4'-P-C4' energy: -27.592
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -44.285
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.122 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -479.774834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.774834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.142025 (E_RNA)
where:
Base-Base interactions energy: -362.982
where: short stacking energy: -137.527
Base-Backbone interact. energy: -0.095
local terms energy: -117.065109
where:
bonds (distance) C4'-P energy: -19.583
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -26.498
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -32.003
Dist. restrs. and SS energy: 0.367 (S_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: 135
Temperature: 0.900000
Total energy: -590.854006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.854006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.433948 (E_RNA)
where:
Base-Base interactions energy: -426.605
where: short stacking energy: -170.705
Base-Backbone interact. energy: -0.004
local terms energy: -164.825109
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -35.498
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -20.274
tors. eta vs tors. theta energy: -48.349
Dist. restrs. and SS energy: 0.580 (S_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: 135
Temperature: 0.950000
Total energy: -574.091205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.091205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.211355 (E_RNA)
where:
Base-Base interactions energy: -418.218
where: short stacking energy: -162.211
Base-Backbone interact. energy: -0.013
local terms energy: -155.979778
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -30.089
flat angles C4'-P-C4' energy: -32.883
flat angles P-C4'-P energy: -22.330
tors. eta vs tors. theta energy: -45.900
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -573.783262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.783262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.949737 (E_RNA)
where:
Base-Base interactions energy: -422.182
where: short stacking energy: -166.892
Base-Backbone interact. energy: -0.005
local terms energy: -151.780416
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -25.548
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -25.693
tors. eta vs tors. theta energy: -42.566
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -563.828592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.828592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.267125 (E_RNA)
where:
Base-Base interactions energy: -410.953
where: short stacking energy: -160.805
Base-Backbone interact. energy: -0.004
local terms energy: -155.208405
where:
bonds (distance) C4'-P energy: -19.241
bonds (distance) P-C4' energy: -30.944
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -26.773
tors. eta vs tors. theta energy: -47.688
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -559.861371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.861371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.978283 (E_RNA)
where:
Base-Base interactions energy: -406.559
where: short stacking energy: -161.605
Base-Backbone interact. energy: 0.875
local terms energy: -154.294019
where:
bonds (distance) C4'-P energy: -25.654
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -25.191
tors. eta vs tors. theta energy: -46.641
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -543.115175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.115175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.237896 (E_RNA)
where:
Base-Base interactions energy: -398.240
where: short stacking energy: -152.487
Base-Backbone interact. energy: -0.002
local terms energy: -144.995877
where:
bonds (distance) C4'-P energy: -22.456
bonds (distance) P-C4' energy: -28.712
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -45.471
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: 7, replica: 4
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -541.665440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.665440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.789086 (E_RNA)
where:
Base-Base interactions energy: -396.531
where: short stacking energy: -153.783
Base-Backbone interact. energy: -0.002
local terms energy: -145.377851
where:
bonds (distance) C4'-P energy: -21.559
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -46.013
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -524.405575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.405575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.599266 (E_RNA)
where:
Base-Base interactions energy: -385.001
where: short stacking energy: -146.520
Base-Backbone interact. energy: -0.047
local terms energy: -139.551479
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -42.383
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -513.540549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.540549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.174131 (E_RNA)
where:
Base-Base interactions energy: -385.214
where: short stacking energy: -148.213
Base-Backbone interact. energy: -0.077
local terms energy: -128.883476
where:
bonds (distance) C4'-P energy: -19.396
bonds (distance) P-C4' energy: -16.191
flat angles C4'-P-C4' energy: -28.431
flat angles P-C4'-P energy: -25.481
tors. eta vs tors. theta energy: -39.384
Dist. restrs. and SS energy: 0.634 (S_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: 135
Temperature: 1.350000
Total energy: -486.488436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.488436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.040715 (E_RNA)
where:
Base-Base interactions energy: -365.108
where: short stacking energy: -136.562
Base-Backbone interact. energy: 2.087
local terms energy: -124.019347
where:
bonds (distance) C4'-P energy: -24.524
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -24.033
flat angles P-C4'-P energy: -18.672
tors. eta vs tors. theta energy: -34.826
Dist. restrs. and SS energy: 0.552 (S_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: 136
Temperature: 0.900000
Total energy: -583.718383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.718383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.833857 (E_RNA)
where:
Base-Base interactions energy: -427.775
where: short stacking energy: -169.645
Base-Backbone interact. energy: -0.001
local terms energy: -156.616480
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -25.444
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -26.059
tors. eta vs tors. theta energy: -47.138
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -581.708177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.708177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.025991 (E_RNA)
where:
Base-Base interactions energy: -418.291
where: short stacking energy: -167.143
Base-Backbone interact. energy: -0.005
local terms energy: -163.730457
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -31.271
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -23.722
tors. eta vs tors. theta energy: -48.376
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -572.837206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.837206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.297795 (E_RNA)
where:
Base-Base interactions energy: -416.096
where: short stacking energy: -168.592
Base-Backbone interact. energy: -0.214
local terms energy: -156.987423
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -22.015
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 0.461 (S_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: 136
Temperature: 1.050000
Total energy: -562.459405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.459405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.650046 (E_RNA)
where:
Base-Base interactions energy: -413.525
where: short stacking energy: -162.253
Base-Backbone interact. energy: -0.006
local terms energy: -149.119190
where:
bonds (distance) C4'-P energy: -23.805
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -31.443
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -47.125
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -559.410203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.410203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.438102 (E_RNA)
where:
Base-Base interactions energy: -408.160
where: short stacking energy: -157.123
Base-Backbone interact. energy: -0.043
local terms energy: -151.235702
where:
bonds (distance) C4'-P energy: -19.775
bonds (distance) P-C4' energy: -29.317
flat angles C4'-P-C4' energy: -29.566
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -48.622
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: 136
Temperature: 1.150000
Total energy: -556.884998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.884998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.182642 (E_RNA)
where:
Base-Base interactions energy: -408.176
where: short stacking energy: -160.537
Base-Backbone interact. energy: 1.376
local terms energy: -150.383280
where:
bonds (distance) C4'-P energy: -19.976
bonds (distance) P-C4' energy: -26.243
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -49.187
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -555.963849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.963849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.265580 (E_RNA)
where:
Base-Base interactions energy: -397.181
where: short stacking energy: -159.222
Base-Backbone interact. energy: -0.008
local terms energy: -159.077408
where:
bonds (distance) C4'-P energy: -23.490
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -26.166
tors. eta vs tors. theta energy: -49.337
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -525.361133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.361133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.551873 (E_RNA)
where:
Base-Base interactions energy: -382.205
where: short stacking energy: -140.281
Base-Backbone interact. energy: -0.152
local terms energy: -143.195209
where:
bonds (distance) C4'-P energy: -25.506
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -19.611
tors. eta vs tors. theta energy: -42.287
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: 9, replica: 6
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -545.525186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.525186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.774215 (E_RNA)
where:
Base-Base interactions energy: -397.233
where: short stacking energy: -155.133
Base-Backbone interact. energy: -0.004
local terms energy: -148.537462
where:
bonds (distance) C4'-P energy: -20.049
bonds (distance) P-C4' energy: -30.094
flat angles C4'-P-C4' energy: -26.162
flat angles P-C4'-P energy: -21.377
tors. eta vs tors. theta energy: -50.856
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -484.402512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.402512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.999650 (E_RNA)
where:
Base-Base interactions energy: -375.683
where: short stacking energy: -138.367
Base-Backbone interact. energy: -0.231
local terms energy: -109.085799
where:
bonds (distance) C4'-P energy: -12.269
bonds (distance) P-C4' energy: -21.283
flat angles C4'-P-C4' energy: -26.437
flat angles P-C4'-P energy: -15.665
tors. eta vs tors. theta energy: -33.432
Dist. restrs. and SS energy: 0.597 (S_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: 137
Temperature: 0.900000
Total energy: -584.773756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.773756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.311277 (E_RNA)
where:
Base-Base interactions energy: -422.342
where: short stacking energy: -165.173
Base-Backbone interact. energy: -0.081
local terms energy: -162.888735
where:
bonds (distance) C4'-P energy: -29.932
bonds (distance) P-C4' energy: -28.983
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -46.469
Dist. restrs. and SS energy: 0.538 (S_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: 137
Temperature: 0.950000
Total energy: -587.319535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.319535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.800454 (E_RNA)
where:
Base-Base interactions energy: -426.039
where: short stacking energy: -167.597
Base-Backbone interact. energy: -0.008
local terms energy: -161.783884
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -31.091
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -48.474
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -571.543213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.543213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.851470 (E_RNA)
where:
Base-Base interactions energy: -416.030
where: short stacking energy: -160.743
Base-Backbone interact. energy: -0.013
local terms energy: -155.808389
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -30.238
flat angles C4'-P-C4' energy: -32.982
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -46.656
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -564.952698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.952698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.074160 (E_RNA)
where:
Base-Base interactions energy: -418.443
where: short stacking energy: -160.392
Base-Backbone interact. energy: -0.009
local terms energy: -147.755845
where:
bonds (distance) C4'-P energy: -19.731
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -46.152
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -565.021891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.021891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.231480 (E_RNA)
where:
Base-Base interactions energy: -413.164
where: short stacking energy: -163.580
Base-Backbone interact. energy: -0.259
local terms energy: -151.808089
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -30.033
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -16.601
tors. eta vs tors. theta energy: -45.983
Dist. restrs. and SS energy: 0.210 (S_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: 137
Temperature: 1.150000
Total energy: -559.358352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.358352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.783614 (E_RNA)
where:
Base-Base interactions energy: -408.845
where: short stacking energy: -160.091
Base-Backbone interact. energy: -0.327
local terms energy: -150.611919
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -20.441
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -24.000
tors. eta vs tors. theta energy: -48.568
Dist. restrs. and SS energy: 0.425 (S_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: 137
Temperature: 1.200000
Total energy: -532.967727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.967727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.700066 (E_RNA)
where:
Base-Base interactions energy: -385.712
where: short stacking energy: -147.969
Base-Backbone interact. energy: -0.007
local terms energy: -149.139024
where:
bonds (distance) C4'-P energy: -20.397
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -531.708787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.708787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.064659 (E_RNA)
where:
Base-Base interactions energy: -382.678
where: short stacking energy: -148.374
Base-Backbone interact. energy: -0.007
local terms energy: -150.949627
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -27.354
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -45.996
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -524.698741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.698741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.998239 (E_RNA)
where:
Base-Base interactions energy: -380.740
where: short stacking energy: -152.946
Base-Backbone interact. energy: 0.062
local terms energy: -144.319350
where:
bonds (distance) C4'-P energy: -21.750
bonds (distance) P-C4' energy: -27.309
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -44.127
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -482.059585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.059585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.455821 (E_RNA)
where:
Base-Base interactions energy: -369.139
where: short stacking energy: -137.566
Base-Backbone interact. energy: 1.084
local terms energy: -114.401056
where:
bonds (distance) C4'-P energy: -18.394
bonds (distance) P-C4' energy: -26.966
flat angles C4'-P-C4' energy: -23.616
flat angles P-C4'-P energy: -10.736
tors. eta vs tors. theta energy: -34.689
Dist. restrs. and SS energy: 0.396 (S_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: 138
Temperature: 0.900000
Total energy: -599.293190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.293190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.525434 (E_RNA)
where:
Base-Base interactions energy: -426.537
where: short stacking energy: -167.121
Base-Backbone interact. energy: -0.173
local terms energy: -173.450502
where:
bonds (distance) C4'-P energy: -31.067
bonds (distance) P-C4' energy: -32.360
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -26.871
tors. eta vs tors. theta energy: -48.139
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -564.871128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.871128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.017220 (E_RNA)
where:
Base-Base interactions energy: -403.774
where: short stacking energy: -157.442
Base-Backbone interact. energy: -0.116
local terms energy: -161.287115
where:
bonds (distance) C4'-P energy: -30.578
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -32.784
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -45.856
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -577.138280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.138280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.450867 (E_RNA)
where:
Base-Base interactions energy: -413.004
where: short stacking energy: -165.219
Base-Backbone interact. energy: -0.003
local terms energy: -164.443268
where:
bonds (distance) C4'-P energy: -31.029
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -32.941
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -47.621
Dist. restrs. and SS energy: 0.313 (S_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: 138
Temperature: 1.050000
Total energy: -563.688844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.688844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.776547 (E_RNA)
where:
Base-Base interactions energy: -415.925
where: short stacking energy: -161.634
Base-Backbone interact. energy: -0.844
local terms energy: -147.007343
where:
bonds (distance) C4'-P energy: -24.606
bonds (distance) P-C4' energy: -22.062
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -23.803
tors. eta vs tors. theta energy: -46.788
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: 5, replica: 9
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -549.933675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.933675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.620570 (E_RNA)
where:
Base-Base interactions energy: -414.590
where: short stacking energy: -165.249
Base-Backbone interact. energy: 0.778
local terms energy: -136.808434
where:
bonds (distance) C4'-P energy: -16.945
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -28.010
flat angles P-C4'-P energy: -19.347
tors. eta vs tors. theta energy: -45.362
Dist. restrs. and SS energy: 0.687 (S_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: 138
Temperature: 1.150000
Total energy: -550.670772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.670772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.970541 (E_RNA)
where:
Base-Base interactions energy: -397.891
where: short stacking energy: -152.225
Base-Backbone interact. energy: -0.239
local terms energy: -152.840903
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -25.141
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -48.027
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -547.667224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.667224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.726315 (E_RNA)
where:
Base-Base interactions energy: -396.830
where: short stacking energy: -151.292
Base-Backbone interact. energy: -0.001
local terms energy: -150.895301
where:
bonds (distance) C4'-P energy: -23.646
bonds (distance) P-C4' energy: -26.167
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -45.750
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -537.260060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.260060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.513371 (E_RNA)
where:
Base-Base interactions energy: -399.978
where: short stacking energy: -150.997
Base-Backbone interact. energy: -0.014
local terms energy: -137.521437
where:
bonds (distance) C4'-P energy: -21.060
bonds (distance) P-C4' energy: -18.308
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -47.192
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: 9, replica: 6
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -507.332408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.332408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.661142 (E_RNA)
where:
Base-Base interactions energy: -388.656
where: short stacking energy: -147.313
Base-Backbone interact. energy: -0.250
local terms energy: -118.755694
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -24.180
flat angles C4'-P-C4' energy: -20.828
flat angles P-C4'-P energy: -12.366
tors. eta vs tors. theta energy: -38.566
Dist. restrs. and SS energy: 0.329 (S_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: 138
Temperature: 1.350000
Total energy: -486.383404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.383404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.194572 (E_RNA)
where:
Base-Base interactions energy: -357.164
where: short stacking energy: -136.991
Base-Backbone interact. energy: -0.030
local terms energy: -130.571658
where:
bonds (distance) C4'-P energy: -28.003
bonds (distance) P-C4' energy: -19.512
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -37.197
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -586.848757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.848757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.950470 (E_RNA)
where:
Base-Base interactions energy: -419.725
where: short stacking energy: -160.716
Base-Backbone interact. energy: -0.104
local terms energy: -167.122173
where:
bonds (distance) C4'-P energy: -32.220
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -26.786
tors. eta vs tors. theta energy: -46.035
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: 2, replica: 3
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -584.889044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.889044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.191736 (E_RNA)
where:
Base-Base interactions energy: -427.256
where: short stacking energy: -166.693
Base-Backbone interact. energy: -0.418
local terms energy: -158.368184
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -34.507
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -49.080
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -570.452664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.452664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.548142 (E_RNA)
where:
Base-Base interactions energy: -412.440
where: short stacking energy: -161.900
Base-Backbone interact. energy: -0.093
local terms energy: -159.278437
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -46.466
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -552.170396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.170396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.491687 (E_RNA)
where:
Base-Base interactions energy: -399.745
where: short stacking energy: -160.271
Base-Backbone interact. energy: -0.157
local terms energy: -152.589686
where:
bonds (distance) C4'-P energy: -26.122
bonds (distance) P-C4' energy: -25.139
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -22.209
tors. eta vs tors. theta energy: -44.950
Dist. restrs. and SS energy: 0.321 (S_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: 139
Temperature: 1.100000
Total energy: -558.646075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.646075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.967060 (E_RNA)
where:
Base-Base interactions energy: -405.929
where: short stacking energy: -162.246
Base-Backbone interact. energy: -0.002
local terms energy: -154.438652
where:
bonds (distance) C4'-P energy: -26.886
bonds (distance) P-C4' energy: -21.985
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -49.533
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -554.047959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.047959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.107060 (E_RNA)
where:
Base-Base interactions energy: -406.660
where: short stacking energy: -153.689
Base-Backbone interact. energy: -0.576
local terms energy: -146.871579
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -44.675
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: 2
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -533.557884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.557884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.910848 (E_RNA)
where:
Base-Base interactions energy: -397.172
where: short stacking energy: -156.966
Base-Backbone interact. energy: -0.100
local terms energy: -137.412655
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -24.143
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -44.120
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -510.256718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.256718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.771611 (E_RNA)
where:
Base-Base interactions energy: -390.992
where: short stacking energy: -151.191
Base-Backbone interact. energy: -0.013
local terms energy: -119.766137
where:
bonds (distance) C4'-P energy: -19.923
bonds (distance) P-C4' energy: -12.732
flat angles C4'-P-C4' energy: -27.184
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -40.562
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -522.722405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.722405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.227002 (E_RNA)
where:
Base-Base interactions energy: -385.944
where: short stacking energy: -141.115
Base-Backbone interact. energy: -0.001
local terms energy: -137.281639
where:
bonds (distance) C4'-P energy: -20.881
bonds (distance) P-C4' energy: -21.698
flat angles C4'-P-C4' energy: -32.738
flat angles P-C4'-P energy: -17.913
tors. eta vs tors. theta energy: -44.051
Dist. restrs. and SS energy: 0.505 (S_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: 139
Temperature: 1.350000
Total energy: -478.167318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.167318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.734315 (E_RNA)
where:
Base-Base interactions energy: -354.659
where: short stacking energy: -133.879
Base-Backbone interact. energy: -0.005
local terms energy: -124.070345
where:
bonds (distance) C4'-P energy: -13.574
bonds (distance) P-C4' energy: -21.626
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -15.456
tors. eta vs tors. theta energy: -43.161
Dist. restrs. and SS energy: 0.567 (S_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: 140
Temperature: 0.900000
Total energy: -584.563012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.563012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.783768 (E_RNA)
where:
Base-Base interactions energy: -430.393
where: short stacking energy: -169.084
Base-Backbone interact. energy: -0.001
local terms energy: -154.417781
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -25.643
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -25.504
tors. eta vs tors. theta energy: -46.546
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -582.539829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.539829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.784122 (E_RNA)
where:
Base-Base interactions energy: -426.832
where: short stacking energy: -173.278
Base-Backbone interact. energy: -0.029
local terms energy: -157.806491
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -33.922
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -50.250
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -570.782706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.782706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.964751 (E_RNA)
where:
Base-Base interactions energy: -418.361
where: short stacking energy: -164.476
Base-Backbone interact. energy: -0.228
local terms energy: -152.375606
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -26.122
tors. eta vs tors. theta energy: -45.680
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -578.448560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.448560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.730305 (E_RNA)
where:
Base-Base interactions energy: -426.221
where: short stacking energy: -173.248
Base-Backbone interact. energy: -0.004
local terms energy: -152.505838
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -26.841
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -18.733
tors. eta vs tors. theta energy: -48.989
Dist. restrs. and SS energy: 0.282 (S_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: 140
Temperature: 1.100000
Total energy: -557.607973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.607973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.864253 (E_RNA)
where:
Base-Base interactions energy: -400.597
where: short stacking energy: -156.378
Base-Backbone interact. energy: -0.242
local terms energy: -157.024971
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -30.520
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -48.057
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -554.628815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.628815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.295664 (E_RNA)
where:
Base-Base interactions energy: -399.760
where: short stacking energy: -158.027
Base-Backbone interact. energy: -0.004
local terms energy: -155.532508
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -33.711
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -43.575
Dist. restrs. and SS energy: 0.667 (S_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: 140
Temperature: 1.200000
Total energy: -542.448231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.448231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.602044 (E_RNA)
where:
Base-Base interactions energy: -391.406
where: short stacking energy: -160.923
Base-Backbone interact. energy: -0.028
local terms energy: -151.327870
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -46.781
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -524.271717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.271717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.728790 (E_RNA)
where:
Base-Base interactions energy: -383.650
where: short stacking energy: -147.576
Base-Backbone interact. energy: -0.064
local terms energy: -141.244621
where:
bonds (distance) C4'-P energy: -23.761
bonds (distance) P-C4' energy: -27.099
flat angles C4'-P-C4' energy: -29.458
flat angles P-C4'-P energy: -18.460
tors. eta vs tors. theta energy: -42.466
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -527.897299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.897299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.222085 (E_RNA)
where:
Base-Base interactions energy: -385.909
where: short stacking energy: -145.100
Base-Backbone interact. energy: 0.662
local terms energy: -142.975189
where:
bonds (distance) C4'-P energy: -20.282
bonds (distance) P-C4' energy: -28.679
flat angles C4'-P-C4' energy: -32.412
flat angles P-C4'-P energy: -14.636
tors. eta vs tors. theta energy: -46.966
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -428.786447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.786447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.471224 (E_RNA)
where:
Base-Base interactions energy: -314.639
where: short stacking energy: -128.864
Base-Backbone interact. energy: -0.271
local terms energy: -118.561776
where:
bonds (distance) C4'-P energy: -13.112
bonds (distance) P-C4' energy: -19.335
flat angles C4'-P-C4' energy: -26.642
flat angles P-C4'-P energy: -19.728
tors. eta vs tors. theta energy: -39.745
Dist. restrs. and SS energy: 4.685 (S_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: 141
Temperature: 0.900000
Total energy: -587.000527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.000527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.125332 (E_RNA)
where:
Base-Base interactions energy: -427.187
where: short stacking energy: -170.412
Base-Backbone interact. energy: -0.001
local terms energy: -160.414667
where:
bonds (distance) C4'-P energy: -26.347
bonds (distance) P-C4' energy: -31.307
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -49.937
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -582.249401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.249401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.327470 (E_RNA)
where:
Base-Base interactions energy: -420.534
where: short stacking energy: -165.902
Base-Backbone interact. energy: -0.290
local terms energy: -161.503896
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -28.877
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -27.631
tors. eta vs tors. theta energy: -44.190
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: 3, replica: 3
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -571.667804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.667804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.842368 (E_RNA)
where:
Base-Base interactions energy: -414.136
where: short stacking energy: -162.958
Base-Backbone interact. energy: -0.001
local terms energy: -157.705040
where:
bonds (distance) C4'-P energy: -28.805
bonds (distance) P-C4' energy: -28.402
flat angles C4'-P-C4' energy: -29.638
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -46.017
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -564.794775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.794775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.952807 (E_RNA)
where:
Base-Base interactions energy: -417.862
where: short stacking energy: -163.583
Base-Backbone interact. energy: -0.001
local terms energy: -147.090044
where:
bonds (distance) C4'-P energy: -20.483
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -33.795
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -42.264
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: 5, replica: 5
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -557.268126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.268126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.664274 (E_RNA)
where:
Base-Base interactions energy: -406.289
where: short stacking energy: -156.731
Base-Backbone interact. energy: -0.002
local terms energy: -151.373151
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -44.081
Dist. restrs. and SS energy: 0.396 (S_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: 141
Temperature: 1.150000
Total energy: -549.181586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.181586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.546214 (E_RNA)
where:
Base-Base interactions energy: -407.869
where: short stacking energy: -158.379
Base-Backbone interact. energy: 0.247
local terms energy: -141.924058
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -27.046
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -45.802
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -545.289923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.289923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.434796 (E_RNA)
where:
Base-Base interactions energy: -400.093
where: short stacking energy: -153.715
Base-Backbone interact. energy: -0.085
local terms energy: -145.256411
where:
bonds (distance) C4'-P energy: -20.852
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -27.595
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -47.024
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -531.708033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.708033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.762768 (E_RNA)
where:
Base-Base interactions energy: -380.495
where: short stacking energy: -142.695
Base-Backbone interact. energy: -0.018
local terms energy: -151.250343
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -26.110
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -24.016
tors. eta vs tors. theta energy: -43.340
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -519.213498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.213498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.789271 (E_RNA)
where:
Base-Base interactions energy: -388.702
where: short stacking energy: -149.601
Base-Backbone interact. energy: -0.141
local terms energy: -131.504129
where:
bonds (distance) C4'-P energy: -14.312
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -42.012
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -433.076595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.076595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.504063 (E_RNA)
where:
Base-Base interactions energy: -312.962
where: short stacking energy: -121.458
Base-Backbone interact. energy: 1.841
local terms energy: -127.382834
where:
bonds (distance) C4'-P energy: -20.608
bonds (distance) P-C4' energy: -23.374
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -19.885
tors. eta vs tors. theta energy: -33.461
Dist. restrs. and SS energy: 5.427 (S_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: 142
Temperature: 0.900000
Total energy: -592.369256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.369256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.590770 (E_RNA)
where:
Base-Base interactions energy: -427.730
where: short stacking energy: -170.194
Base-Backbone interact. energy: -0.078
local terms energy: -164.782705
where:
bonds (distance) C4'-P energy: -29.998
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -51.416
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: 2, replica: 7
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -576.367827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.367827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.705629 (E_RNA)
where:
Base-Base interactions energy: -413.307
where: short stacking energy: -167.362
Base-Backbone interact. energy: -0.815
local terms energy: -162.583546
where:
bonds (distance) C4'-P energy: -29.102
bonds (distance) P-C4' energy: -30.659
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -48.724
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -568.950000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.950000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.742814 (E_RNA)
where:
Base-Base interactions energy: -409.579
where: short stacking energy: -159.534
Base-Backbone interact. energy: -0.050
local terms energy: -160.114100
where:
bonds (distance) C4'-P energy: -31.004
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -44.493
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -567.718712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.718712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.004399 (E_RNA)
where:
Base-Base interactions energy: -411.631
where: short stacking energy: -160.337
Base-Backbone interact. energy: -0.003
local terms energy: -156.370615
where:
bonds (distance) C4'-P energy: -25.602
bonds (distance) P-C4' energy: -28.797
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -46.551
Dist. restrs. and SS energy: 0.286 (S_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: 142
Temperature: 1.100000
Total energy: -552.719288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.719288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.897183 (E_RNA)
where:
Base-Base interactions energy: -407.330
where: short stacking energy: -158.903
Base-Backbone interact. energy: -0.001
local terms energy: -145.566603
where:
bonds (distance) C4'-P energy: -27.854
bonds (distance) P-C4' energy: -21.886
flat angles C4'-P-C4' energy: -28.270
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -45.429
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -551.337577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.337577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.538143 (E_RNA)
where:
Base-Base interactions energy: -409.145
where: short stacking energy: -167.146
Base-Backbone interact. energy: -0.181
local terms energy: -142.212716
where:
bonds (distance) C4'-P energy: -24.284
bonds (distance) P-C4' energy: -23.245
flat angles C4'-P-C4' energy: -28.699
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -48.598
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: 7, replica: 1
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -540.440738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.440738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.590314 (E_RNA)
where:
Base-Base interactions energy: -398.134
where: short stacking energy: -154.234
Base-Backbone interact. energy: -0.015
local terms energy: -144.745769
where:
bonds (distance) C4'-P energy: -19.555
bonds (distance) P-C4' energy: -27.190
flat angles C4'-P-C4' energy: -29.382
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -44.329
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -526.876958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.876958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.465258 (E_RNA)
where:
Base-Base interactions energy: -383.928
where: short stacking energy: -146.630
Base-Backbone interact. energy: 0.345
local terms energy: -143.882797
where:
bonds (distance) C4'-P energy: -18.560
bonds (distance) P-C4' energy: -30.102
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -46.048
Dist. restrs. and SS energy: 0.588 (S_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: 142
Temperature: 1.300000
Total energy: -511.064151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.064151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.318832 (E_RNA)
where:
Base-Base interactions energy: -379.507
where: short stacking energy: -141.279
Base-Backbone interact. energy: -0.009
local terms energy: -132.599399
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -21.182
flat angles C4'-P-C4' energy: -19.292
flat angles P-C4'-P energy: -18.967
tors. eta vs tors. theta energy: -45.458
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -451.194324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.194324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.771216 (E_RNA)
where:
Base-Base interactions energy: -332.837
where: short stacking energy: -126.035
Base-Backbone interact. energy: -0.390
local terms energy: -123.543987
where:
bonds (distance) C4'-P energy: -20.417
bonds (distance) P-C4' energy: -21.360
flat angles C4'-P-C4' energy: -27.758
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -36.247
Dist. restrs. and SS energy: 5.577 (S_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: 143
Temperature: 0.900000
Total energy: -588.003992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.003992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.272837 (E_RNA)
where:
Base-Base interactions energy: -419.285
where: short stacking energy: -159.514
Base-Backbone interact. energy: -0.002
local terms energy: -169.478241
where:
bonds (distance) C4'-P energy: -31.701
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -28.718
tors. eta vs tors. theta energy: -47.072
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -574.054476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.054476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.455828 (E_RNA)
where:
Base-Base interactions energy: -419.118
where: short stacking energy: -167.500
Base-Backbone interact. energy: -0.015
local terms energy: -155.322647
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -49.723
Dist. restrs. and SS energy: 0.401 (S_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: 143
Temperature: 1.000000
Total energy: -575.612705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.612705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.703887 (E_RNA)
where:
Base-Base interactions energy: -415.086
where: short stacking energy: -167.511
Base-Backbone interact. energy: -0.041
local terms energy: -160.576145
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -30.012
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -50.603
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: 3
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -566.196195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.196195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.257915 (E_RNA)
where:
Base-Base interactions energy: -414.117
where: short stacking energy: -162.918
Base-Backbone interact. energy: -0.162
local terms energy: -153.407295
where:
bonds (distance) C4'-P energy: -21.790
bonds (distance) P-C4' energy: -30.813
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -23.953
tors. eta vs tors. theta energy: -46.030
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -549.990928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.990928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.044676 (E_RNA)
where:
Base-Base interactions energy: -408.879
where: short stacking energy: -163.262
Base-Backbone interact. energy: -0.123
local terms energy: -141.042870
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -26.015
flat angles C4'-P-C4' energy: -25.333
flat angles P-C4'-P energy: -21.177
tors. eta vs tors. theta energy: -44.268
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -566.774254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.774254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.240990 (E_RNA)
where:
Base-Base interactions energy: -416.443
where: short stacking energy: -163.149
Base-Backbone interact. energy: -0.006
local terms energy: -150.792181
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -44.646
Dist. restrs. and SS energy: 0.467 (S_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: 143
Temperature: 1.200000
Total energy: -532.181949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.181949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.446288 (E_RNA)
where:
Base-Base interactions energy: -392.171
where: short stacking energy: -152.783
Base-Backbone interact. energy: -0.002
local terms energy: -140.273514
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -18.377
tors. eta vs tors. theta energy: -47.261
Dist. restrs. and SS energy: 0.264 (S_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: 143
Temperature: 1.250000
Total energy: -518.711037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.711037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.219064 (E_RNA)
where:
Base-Base interactions energy: -385.600
where: short stacking energy: -151.126
Base-Backbone interact. energy: -0.381
local terms energy: -133.237552
where:
bonds (distance) C4'-P energy: -21.195
bonds (distance) P-C4' energy: -25.350
flat angles C4'-P-C4' energy: -26.357
flat angles P-C4'-P energy: -17.261
tors. eta vs tors. theta energy: -43.074
Dist. restrs. and SS energy: 0.508 (S_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: 143
Temperature: 1.300000
Total energy: -533.237954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.237954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.510268 (E_RNA)
where:
Base-Base interactions energy: -395.356
where: short stacking energy: -152.796
Base-Backbone interact. energy: 0.136
local terms energy: -138.290340
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -23.278
flat angles C4'-P-C4' energy: -27.506
flat angles P-C4'-P energy: -18.252
tors. eta vs tors. theta energy: -42.941
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -478.436343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.436343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.563186 (E_RNA)
where:
Base-Base interactions energy: -373.067
where: short stacking energy: -138.365
Base-Backbone interact. energy: -0.185
local terms energy: -106.311151
where:
bonds (distance) C4'-P energy: -6.141
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -22.262
flat angles P-C4'-P energy: -18.294
tors. eta vs tors. theta energy: -40.637
Dist. restrs. and SS energy: 1.127 (S_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: 144
Temperature: 0.900000
Total energy: -602.772896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.772896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.898193 (E_RNA)
where:
Base-Base interactions energy: -430.377
where: short stacking energy: -174.575
Base-Backbone interact. energy: -0.003
local terms energy: -172.518018
where:
bonds (distance) C4'-P energy: -32.337
bonds (distance) P-C4' energy: -33.005
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -23.378
tors. eta vs tors. theta energy: -51.776
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -581.811997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.811997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.889167 (E_RNA)
where:
Base-Base interactions energy: -419.032
where: short stacking energy: -160.686
Base-Backbone interact. energy: -0.001
local terms energy: -163.170959
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -35.124
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -48.024
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -578.191971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.191971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.230364 (E_RNA)
where:
Base-Base interactions energy: -416.223
where: short stacking energy: -163.168
Base-Backbone interact. energy: -0.121
local terms energy: -162.223600
where:
bonds (distance) C4'-P energy: -27.150
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -33.786
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -50.391
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -557.458909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.458909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.488373 (E_RNA)
where:
Base-Base interactions energy: -415.240
where: short stacking energy: -159.823
Base-Backbone interact. energy: -0.051
local terms energy: -142.197525
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -28.106
flat angles P-C4'-P energy: -13.960
tors. eta vs tors. theta energy: -44.265
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -562.249099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.249099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.475405 (E_RNA)
where:
Base-Base interactions energy: -411.578
where: short stacking energy: -160.840
Base-Backbone interact. energy: -0.253
local terms energy: -150.643822
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -28.772
flat angles P-C4'-P energy: -16.167
tors. eta vs tors. theta energy: -48.760
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: 6, replica: 6
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -540.511394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.511394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.728099 (E_RNA)
where:
Base-Base interactions energy: -397.449
where: short stacking energy: -150.401
Base-Backbone interact. energy: -0.006
local terms energy: -143.273224
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -27.802
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -43.823
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: 7, replica: 4
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -521.804007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.804007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.001867 (E_RNA)
where:
Base-Base interactions energy: -389.923
where: short stacking energy: -144.956
Base-Backbone interact. energy: -0.166
local terms energy: -131.912954
where:
bonds (distance) C4'-P energy: -19.085
bonds (distance) P-C4' energy: -22.763
flat angles C4'-P-C4' energy: -29.952
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -41.673
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -532.491834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.491834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.635182 (E_RNA)
where:
Base-Base interactions energy: -396.650
where: short stacking energy: -153.832
Base-Backbone interact. energy: -0.468
local terms energy: -136.222654
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -25.997
flat angles P-C4'-P energy: -16.578
tors. eta vs tors. theta energy: -44.733
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -524.612892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.612892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.974196 (E_RNA)
where:
Base-Base interactions energy: -396.030
where: short stacking energy: -158.118
Base-Backbone interact. energy: -0.004
local terms energy: -130.386630
where:
bonds (distance) C4'-P energy: -22.400
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -26.647
flat angles P-C4'-P energy: -14.636
tors. eta vs tors. theta energy: -49.000
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -484.727611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.727611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.103845 (E_RNA)
where:
Base-Base interactions energy: -370.908
where: short stacking energy: -133.318
Base-Backbone interact. energy: -0.041
local terms energy: -115.154982
where:
bonds (distance) C4'-P energy: -20.187
bonds (distance) P-C4' energy: -22.830
flat angles C4'-P-C4' energy: -23.380
flat angles P-C4'-P energy: -10.308
tors. eta vs tors. theta energy: -38.450
Dist. restrs. and SS energy: 1.376 (S_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: 145
Temperature: 0.900000
Total energy: -591.176983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.176983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.525194 (E_RNA)
where:
Base-Base interactions energy: -426.947
where: short stacking energy: -164.178
Base-Backbone interact. energy: -0.046
local terms energy: -164.532014
where:
bonds (distance) C4'-P energy: -27.745
bonds (distance) P-C4' energy: -32.570
flat angles C4'-P-C4' energy: -34.778
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -48.553
Dist. restrs. and SS energy: 0.348 (S_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: 145
Temperature: 0.950000
Total energy: -592.066727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.066727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.122916 (E_RNA)
where:
Base-Base interactions energy: -429.437
where: short stacking energy: -172.774
Base-Backbone interact. energy: -0.006
local terms energy: -162.680198
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -49.283
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -574.949772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.949772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.057135 (E_RNA)
where:
Base-Base interactions energy: -417.489
where: short stacking energy: -166.775
Base-Backbone interact. energy: -0.000
local terms energy: -159.370211
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -26.545
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -48.647
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -565.828740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.828740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.050045 (E_RNA)
where:
Base-Base interactions energy: -414.394
where: short stacking energy: -165.919
Base-Backbone interact. energy: -0.002
local terms energy: -151.653772
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -27.333
flat angles C4'-P-C4' energy: -27.579
flat angles P-C4'-P energy: -20.458
tors. eta vs tors. theta energy: -50.712
Dist. restrs. and SS energy: 0.221 (S_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: 145
Temperature: 1.100000
Total energy: -552.354531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.354531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.557304 (E_RNA)
where:
Base-Base interactions energy: -399.371
where: short stacking energy: -146.382
Base-Backbone interact. energy: -0.052
local terms energy: -153.199236
where:
bonds (distance) C4'-P energy: -25.447
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -43.880
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -544.967352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.967352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.049542 (E_RNA)
where:
Base-Base interactions energy: -401.809
where: short stacking energy: -153.192
Base-Backbone interact. energy: -0.059
local terms energy: -143.940633
where:
bonds (distance) C4'-P energy: -22.023
bonds (distance) P-C4' energy: -23.696
flat angles C4'-P-C4' energy: -30.059
flat angles P-C4'-P energy: -26.523
tors. eta vs tors. theta energy: -41.639
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -533.596141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.596141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.998389 (E_RNA)
where:
Base-Base interactions energy: -402.331
where: short stacking energy: -154.718
Base-Backbone interact. energy: -0.058
local terms energy: -131.609468
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -19.851
flat angles C4'-P-C4' energy: -29.039
flat angles P-C4'-P energy: -17.018
tors. eta vs tors. theta energy: -42.008
Dist. restrs. and SS energy: 0.402 (S_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: 145
Temperature: 1.250000
Total energy: -518.820767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.820767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.141393 (E_RNA)
where:
Base-Base interactions energy: -384.875
where: short stacking energy: -144.346
Base-Backbone interact. energy: -0.070
local terms energy: -135.120662
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -40.999
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -536.217524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.217524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.709052 (E_RNA)
where:
Base-Base interactions energy: -402.219
where: short stacking energy: -161.090
Base-Backbone interact. energy: -0.003
local terms energy: -134.845679
where:
bonds (distance) C4'-P energy: -16.143
bonds (distance) P-C4' energy: -15.352
flat angles C4'-P-C4' energy: -34.037
flat angles P-C4'-P energy: -21.363
tors. eta vs tors. theta energy: -47.950
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -503.200039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.200039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.579494 (E_RNA)
where:
Base-Base interactions energy: -371.804
where: short stacking energy: -137.959
Base-Backbone interact. energy: 1.526
local terms energy: -133.301788
where:
bonds (distance) C4'-P energy: -19.594
bonds (distance) P-C4' energy: -22.745
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -41.467
Dist. restrs. and SS energy: 0.379 (S_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: 146
Temperature: 0.900000
Total energy: -584.834630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.834630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.068593 (E_RNA)
where:
Base-Base interactions energy: -425.532
where: short stacking energy: -166.491
Base-Backbone interact. energy: -0.001
local terms energy: -159.535644
where:
bonds (distance) C4'-P energy: -24.449
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -35.175
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -47.567
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -586.278700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.278700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.568569 (E_RNA)
where:
Base-Base interactions energy: -421.304
where: short stacking energy: -166.049
Base-Backbone interact. energy: -0.000
local terms energy: -165.264292
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -31.774
flat angles C4'-P-C4' energy: -35.240
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -48.878
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -578.654836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.654836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.666897 (E_RNA)
where:
Base-Base interactions energy: -421.843
where: short stacking energy: -161.360
Base-Backbone interact. energy: -0.000
local terms energy: -156.823874
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -48.438
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -575.817429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.817429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.938644 (E_RNA)
where:
Base-Base interactions energy: -424.096
where: short stacking energy: -167.420
Base-Backbone interact. energy: -0.001
local terms energy: -152.094533
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -45.502
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -551.930133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.930133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.830109 (E_RNA)
where:
Base-Base interactions energy: -398.942
where: short stacking energy: -152.674
Base-Backbone interact. energy: -0.032
local terms energy: -153.856308
where:
bonds (distance) C4'-P energy: -28.541
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -18.502
tors. eta vs tors. theta energy: -47.047
Dist. restrs. and SS energy: 0.900 (S_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: 146
Temperature: 1.150000
Total energy: -541.584215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.584215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.020453 (E_RNA)
where:
Base-Base interactions energy: -399.575
where: short stacking energy: -151.423
Base-Backbone interact. energy: -0.043
local terms energy: -144.332155
where:
bonds (distance) C4'-P energy: -20.005
bonds (distance) P-C4' energy: -30.114
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -43.269
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -538.824930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.824930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.021844 (E_RNA)
where:
Base-Base interactions energy: -394.285
where: short stacking energy: -153.801
Base-Backbone interact. energy: -0.600
local terms energy: -144.136869
where:
bonds (distance) C4'-P energy: -23.350
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -30.620
flat angles P-C4'-P energy: -16.743
tors. eta vs tors. theta energy: -43.145
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -536.180733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.180733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.536987 (E_RNA)
where:
Base-Base interactions energy: -391.714
where: short stacking energy: -146.799
Base-Backbone interact. energy: -0.001
local terms energy: -146.021073
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -18.097
tors. eta vs tors. theta energy: -44.868
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -497.056658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.056658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.372845 (E_RNA)
where:
Base-Base interactions energy: -368.750
where: short stacking energy: -135.091
Base-Backbone interact. energy: -0.302
local terms energy: -128.760129
where:
bonds (distance) C4'-P energy: -23.437
bonds (distance) P-C4' energy: -24.099
flat angles C4'-P-C4' energy: -26.486
flat angles P-C4'-P energy: -16.075
tors. eta vs tors. theta energy: -38.664
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -515.341757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.341757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.335883 (E_RNA)
where:
Base-Base interactions energy: -388.187
where: short stacking energy: -148.270
Base-Backbone interact. energy: -0.154
local terms energy: -129.425758
where:
bonds (distance) C4'-P energy: -23.340
bonds (distance) P-C4' energy: -18.187
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -41.745
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -578.667827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.667827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.816198 (E_RNA)
where:
Base-Base interactions energy: -414.363
where: short stacking energy: -166.572
Base-Backbone interact. energy: -0.004
local terms energy: -164.449091
where:
bonds (distance) C4'-P energy: -30.524
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -30.476
flat angles P-C4'-P energy: -25.048
tors. eta vs tors. theta energy: -48.805
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -593.051256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.051256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.243270 (E_RNA)
where:
Base-Base interactions energy: -420.782
where: short stacking energy: -165.617
Base-Backbone interact. energy: -0.000
local terms energy: -172.460599
where:
bonds (distance) C4'-P energy: -30.035
bonds (distance) P-C4' energy: -30.646
flat angles C4'-P-C4' energy: -35.852
flat angles P-C4'-P energy: -26.069
tors. eta vs tors. theta energy: -49.860
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -577.563069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.898633 (E_RNA)
where:
Base-Base interactions energy: -414.910
where: short stacking energy: -162.787
Base-Backbone interact. energy: -0.003
local terms energy: -162.985036
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -27.456
tors. eta vs tors. theta energy: -47.185
Dist. restrs. and SS energy: 0.336 (S_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: 147
Temperature: 1.050000
Total energy: -570.673326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.673326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.942650 (E_RNA)
where:
Base-Base interactions energy: -417.240
where: short stacking energy: -165.230
Base-Backbone interact. energy: -0.005
local terms energy: -153.697653
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -27.566
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -47.227
Dist. restrs. and SS energy: 0.269 (S_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: 147
Temperature: 1.100000
Total energy: -564.677113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.677113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.928691 (E_RNA)
where:
Base-Base interactions energy: -422.027
where: short stacking energy: -167.285
Base-Backbone interact. energy: -0.085
local terms energy: -144.507655
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -23.071
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -22.751
tors. eta vs tors. theta energy: -45.725
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -540.460856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.460856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.715687 (E_RNA)
where:
Base-Base interactions energy: -395.078
where: short stacking energy: -148.787
Base-Backbone interact. energy: -0.145
local terms energy: -145.492503
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -43.053
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -539.664398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.664398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.150763 (E_RNA)
where:
Base-Base interactions energy: -394.379
where: short stacking energy: -153.039
Base-Backbone interact. energy: -0.004
local terms energy: -145.767956
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -29.624
flat angles P-C4'-P energy: -16.457
tors. eta vs tors. theta energy: -45.650
Dist. restrs. and SS energy: 0.486 (S_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: 147
Temperature: 1.250000
Total energy: -529.777900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.777900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.288681 (E_RNA)
where:
Base-Base interactions energy: -389.425
where: short stacking energy: -147.927
Base-Backbone interact. energy: -0.078
local terms energy: -141.988052
where:
bonds (distance) C4'-P energy: -24.913
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -16.462
tors. eta vs tors. theta energy: -40.687
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -524.968216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.968216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.475063 (E_RNA)
where:
Base-Base interactions energy: -383.700
where: short stacking energy: -151.269
Base-Backbone interact. energy: -0.290
local terms energy: -143.408128
where:
bonds (distance) C4'-P energy: -21.593
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -25.519
flat angles P-C4'-P energy: -21.483
tors. eta vs tors. theta energy: -47.995
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -521.153507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.153507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.460073 (E_RNA)
where:
Base-Base interactions energy: -382.338
where: short stacking energy: -140.929
Base-Backbone interact. energy: -0.040
local terms energy: -139.082220
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -21.993
flat angles C4'-P-C4' energy: -28.159
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -41.924
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -595.103678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.103678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.303633 (E_RNA)
where:
Base-Base interactions energy: -428.768
where: short stacking energy: -174.197
Base-Backbone interact. energy: -0.001
local terms energy: -166.534032
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -34.369
flat angles P-C4'-P energy: -26.538
tors. eta vs tors. theta energy: -49.631
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: 2, replica: 9
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -577.393177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.393177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.485218 (E_RNA)
where:
Base-Base interactions energy: -412.004
where: short stacking energy: -161.263
Base-Backbone interact. energy: -0.123
local terms energy: -165.358342
where:
bonds (distance) C4'-P energy: -29.972
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -35.755
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -48.328
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: 3, replica: 4
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -575.168493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.168493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.565911 (E_RNA)
where:
Base-Base interactions energy: -424.528
where: short stacking energy: -167.282
Base-Backbone interact. energy: -0.063
local terms energy: -150.975121
where:
bonds (distance) C4'-P energy: -23.994
bonds (distance) P-C4' energy: -31.469
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -19.425
tors. eta vs tors. theta energy: -44.530
Dist. restrs. and SS energy: 0.397 (S_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: 148
Temperature: 1.050000
Total energy: -573.500672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.500672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.103681 (E_RNA)
where:
Base-Base interactions energy: -410.257
where: short stacking energy: -164.532
Base-Backbone interact. energy: -0.575
local terms energy: -163.271777
where:
bonds (distance) C4'-P energy: -25.012
bonds (distance) P-C4' energy: -31.874
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -24.111
tors. eta vs tors. theta energy: -48.957
Dist. restrs. and SS energy: 0.603 (S_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: 148
Temperature: 1.100000
Total energy: -549.535820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.535820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.749165 (E_RNA)
where:
Base-Base interactions energy: -399.144
where: short stacking energy: -153.180
Base-Backbone interact. energy: -0.096
local terms energy: -151.601488
where:
bonds (distance) C4'-P energy: -31.600
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -29.576
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -40.837
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -559.111291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.111291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.264437 (E_RNA)
where:
Base-Base interactions energy: -403.714
where: short stacking energy: -150.777
Base-Backbone interact. energy: -0.213
local terms energy: -155.337484
where:
bonds (distance) C4'-P energy: -21.300
bonds (distance) P-C4' energy: -29.514
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -26.944
tors. eta vs tors. theta energy: -45.192
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -540.417865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.417865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.699357 (E_RNA)
where:
Base-Base interactions energy: -409.691
where: short stacking energy: -153.514
Base-Backbone interact. energy: -0.009
local terms energy: -130.999141
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -20.478
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -12.927
tors. eta vs tors. theta energy: -48.101
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: 8, replica: 8
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -528.824677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.824677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.073109 (E_RNA)
where:
Base-Base interactions energy: -383.741
where: short stacking energy: -142.189
Base-Backbone interact. energy: -0.001
local terms energy: -146.287735
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -29.058
flat angles C4'-P-C4' energy: -30.587
flat angles P-C4'-P energy: -14.811
tors. eta vs tors. theta energy: -45.520
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -526.363644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.363644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.581488 (E_RNA)
where:
Base-Base interactions energy: -388.036
where: short stacking energy: -150.311
Base-Backbone interact. energy: -0.027
local terms energy: -139.373075
where:
bonds (distance) C4'-P energy: -22.701
bonds (distance) P-C4' energy: -24.205
flat angles C4'-P-C4' energy: -28.902
flat angles P-C4'-P energy: -18.010
tors. eta vs tors. theta energy: -45.555
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -497.276043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.276043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.811357 (E_RNA)
where:
Base-Base interactions energy: -376.575
where: short stacking energy: -145.917
Base-Backbone interact. energy: -0.002
local terms energy: -123.199094
where:
bonds (distance) C4'-P energy: -16.343
bonds (distance) P-C4' energy: -21.978
flat angles C4'-P-C4' energy: -25.861
flat angles P-C4'-P energy: -19.630
tors. eta vs tors. theta energy: -39.388
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -587.673519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.673519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.748867 (E_RNA)
where:
Base-Base interactions energy: -425.690
where: short stacking energy: -168.359
Base-Backbone interact. energy: -0.239
local terms energy: -162.827419
where:
bonds (distance) C4'-P energy: -27.952
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -36.952
flat angles P-C4'-P energy: -23.372
tors. eta vs tors. theta energy: -47.786
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -583.086096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.086096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.297275 (E_RNA)
where:
Base-Base interactions energy: -419.601
where: short stacking energy: -170.903
Base-Backbone interact. energy: -0.003
local terms energy: -164.497547
where:
bonds (distance) C4'-P energy: -29.733
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -35.809
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -51.234
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -569.331604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.331604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.502569 (E_RNA)
where:
Base-Base interactions energy: -412.471
where: short stacking energy: -157.568
Base-Backbone interact. energy: -0.004
local terms energy: -157.027310
where:
bonds (distance) C4'-P energy: -31.197
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -45.792
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -554.453511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.453511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.697007 (E_RNA)
where:
Base-Base interactions energy: -406.602
where: short stacking energy: -151.633
Base-Backbone interact. energy: -0.072
local terms energy: -148.022176
where:
bonds (distance) C4'-P energy: -29.684
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -26.478
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -41.488
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: 5, replica: 5
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -562.885458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.885458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.246912 (E_RNA)
where:
Base-Base interactions energy: -410.834
where: short stacking energy: -161.794
Base-Backbone interact. energy: -0.015
local terms energy: -152.397690
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -24.005
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -50.701
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -555.988252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.988252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.334283 (E_RNA)
where:
Base-Base interactions energy: -397.217
where: short stacking energy: -152.901
Base-Backbone interact. energy: -0.967
local terms energy: -158.429929
where:
bonds (distance) C4'-P energy: -27.231
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -28.300
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -49.497
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -533.444888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.444888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.880150 (E_RNA)
where:
Base-Base interactions energy: -386.263
where: short stacking energy: -153.492
Base-Backbone interact. energy: -0.008
local terms energy: -147.609434
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -23.248
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -19.750
tors. eta vs tors. theta energy: -47.887
Dist. restrs. and SS energy: 0.435 (S_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: 149
Temperature: 1.250000
Total energy: -534.793572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.793572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.163501 (E_RNA)
where:
Base-Base interactions energy: -392.234
where: short stacking energy: -153.199
Base-Backbone interact. energy: -1.380
local terms energy: -141.548988
where:
bonds (distance) C4'-P energy: -23.246
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -15.575
tors. eta vs tors. theta energy: -44.943
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -514.873880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.873880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.181794 (E_RNA)
where:
Base-Base interactions energy: -385.246
where: short stacking energy: -154.075
Base-Backbone interact. energy: -0.433
local terms energy: -129.687871
where:
bonds (distance) C4'-P energy: -20.180
bonds (distance) P-C4' energy: -13.760
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -43.610
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -511.629380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.629380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.136274 (E_RNA)
where:
Base-Base interactions energy: -383.589
where: short stacking energy: -145.655
Base-Backbone interact. energy: -0.321
local terms energy: -128.588301
where:
bonds (distance) C4'-P energy: -21.813
bonds (distance) P-C4' energy: -23.223
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -42.887
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -586.649700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.649700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.815297 (E_RNA)
where:
Base-Base interactions energy: -422.960
where: short stacking energy: -167.280
Base-Backbone interact. energy: -0.086
local terms energy: -163.769440
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -26.933
tors. eta vs tors. theta energy: -51.887
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: 2, replica: 10
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -579.114415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.114415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.366866 (E_RNA)
where:
Base-Base interactions energy: -411.791
where: short stacking energy: -158.809
Base-Backbone interact. energy: -0.001
local terms energy: -167.574658
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -31.668
flat angles C4'-P-C4' energy: -31.694
flat angles P-C4'-P energy: -28.038
tors. eta vs tors. theta energy: -48.266
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -573.506997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.506997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.564369 (E_RNA)
where:
Base-Base interactions energy: -420.028
where: short stacking energy: -168.032
Base-Backbone interact. energy: -0.003
local terms energy: -153.532436
where:
bonds (distance) C4'-P energy: -18.935
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -33.098
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -49.679
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: 6
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -560.726105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.726105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.105724 (E_RNA)
where:
Base-Base interactions energy: -408.576
where: short stacking energy: -155.454
Base-Backbone interact. energy: -0.045
local terms energy: -152.484063
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -25.201
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -44.745
Dist. restrs. and SS energy: 0.380 (S_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: 150
Temperature: 1.100000
Total energy: -573.163472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.163472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.203517 (E_RNA)
where:
Base-Base interactions energy: -417.952
where: short stacking energy: -162.955
Base-Backbone interact. energy: -0.001
local terms energy: -155.250180
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -22.296
flat angles C4'-P-C4' energy: -34.097
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -50.328
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: 5
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -558.689589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.689589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.050772 (E_RNA)
where:
Base-Base interactions energy: -414.401
where: short stacking energy: -165.429
Base-Backbone interact. energy: -0.046
local terms energy: -144.603443
where:
bonds (distance) C4'-P energy: -21.691
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -26.951
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -43.576
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -536.318956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.318956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.727352 (E_RNA)
where:
Base-Base interactions energy: -396.910
where: short stacking energy: -156.189
Base-Backbone interact. energy: -0.002
local terms energy: -139.814517
where:
bonds (distance) C4'-P energy: -30.212
bonds (distance) P-C4' energy: -22.870
flat angles C4'-P-C4' energy: -25.349
flat angles P-C4'-P energy: -17.273
tors. eta vs tors. theta energy: -44.110
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -541.029265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.029265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.276018 (E_RNA)
where:
Base-Base interactions energy: -388.907
where: short stacking energy: -148.550
Base-Backbone interact. energy: -0.042
local terms energy: -152.513827
where:
bonds (distance) C4'-P energy: -23.019
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -46.299
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -516.649733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.649733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.969218 (E_RNA)
where:
Base-Base interactions energy: -376.027
where: short stacking energy: -146.879
Base-Backbone interact. energy: -0.499
local terms energy: -140.768371
where:
bonds (distance) C4'-P energy: -26.602
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -25.372
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -41.265
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -527.551409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.551409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.233823 (E_RNA)
where:
Base-Base interactions energy: -378.357
where: short stacking energy: -148.465
Base-Backbone interact. energy: -0.000
local terms energy: -149.876214
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -47.309
Dist. restrs. and SS energy: 0.682 (S_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: 151
Temperature: 0.900000
Total energy: -598.836659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.836659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.111037 (E_RNA)
where:
Base-Base interactions energy: -427.350
where: short stacking energy: -167.247
Base-Backbone interact. energy: -0.005
local terms energy: -171.756065
where:
bonds (distance) C4'-P energy: -33.542
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -35.666
flat angles P-C4'-P energy: -23.387
tors. eta vs tors. theta energy: -48.245
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -573.301839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.301839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.692567 (E_RNA)
where:
Base-Base interactions energy: -419.350
where: short stacking energy: -160.547
Base-Backbone interact. energy: 0.482
local terms energy: -154.824474
where:
bonds (distance) C4'-P energy: -23.095
bonds (distance) P-C4' energy: -26.825
flat angles C4'-P-C4' energy: -31.980
flat angles P-C4'-P energy: -24.280
tors. eta vs tors. theta energy: -48.645
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -573.969406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.969406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.281101 (E_RNA)
where:
Base-Base interactions energy: -417.438
where: short stacking energy: -164.744
Base-Backbone interact. energy: -0.001
local terms energy: -156.842278
where:
bonds (distance) C4'-P energy: -26.228
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -34.002
flat angles P-C4'-P energy: -19.657
tors. eta vs tors. theta energy: -49.840
Dist. restrs. and SS energy: 0.312 (S_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: 151
Temperature: 1.050000
Total energy: -569.348409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.348409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.616968 (E_RNA)
where:
Base-Base interactions energy: -404.100
where: short stacking energy: -155.624
Base-Backbone interact. energy: -0.058
local terms energy: -165.459156
where:
bonds (distance) C4'-P energy: -28.591
bonds (distance) P-C4' energy: -29.887
flat angles C4'-P-C4' energy: -34.808
flat angles P-C4'-P energy: -26.086
tors. eta vs tors. theta energy: -46.087
Dist. restrs. and SS energy: 0.269 (S_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: 151
Temperature: 1.100000
Total energy: -569.014567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.014567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.200011 (E_RNA)
where:
Base-Base interactions energy: -409.685
where: short stacking energy: -163.642
Base-Backbone interact. energy: -0.148
local terms energy: -159.366885
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -24.817
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -26.620
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -556.771697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.771697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.233934 (E_RNA)
where:
Base-Base interactions energy: -406.342
where: short stacking energy: -162.328
Base-Backbone interact. energy: -0.006
local terms energy: -150.885771
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -49.151
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -546.436648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.436648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.623671 (E_RNA)
where:
Base-Base interactions energy: -404.739
where: short stacking energy: -153.174
Base-Backbone interact. energy: -0.478
local terms energy: -141.406235
where:
bonds (distance) C4'-P energy: -27.852
bonds (distance) P-C4' energy: -21.443
flat angles C4'-P-C4' energy: -26.075
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -43.152
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -533.214478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.214478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.357492 (E_RNA)
where:
Base-Base interactions energy: -379.142
where: short stacking energy: -148.573
Base-Backbone interact. energy: -0.116
local terms energy: -154.446762
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -31.531
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -43.805
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -536.925151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.925151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.136544 (E_RNA)
where:
Base-Base interactions energy: -388.023
where: short stacking energy: -148.708
Base-Backbone interact. energy: -0.040
local terms energy: -149.869311
where:
bonds (distance) C4'-P energy: -28.262
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -26.782
flat angles P-C4'-P energy: -20.084
tors. eta vs tors. theta energy: -44.014
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -519.604495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.604495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.890964 (E_RNA)
where:
Base-Base interactions energy: -376.162
where: short stacking energy: -147.193
Base-Backbone interact. energy: -0.002
local terms energy: -146.498239
where:
bonds (distance) C4'-P energy: -24.776
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -47.074
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.772 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -589.182579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.182579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.330427 (E_RNA)
where:
Base-Base interactions energy: -424.300
where: short stacking energy: -167.258
Base-Backbone interact. energy: -0.587
local terms energy: -164.442883
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -29.403
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -25.384
tors. eta vs tors. theta energy: -48.126
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -577.424978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.424978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.567943 (E_RNA)
where:
Base-Base interactions energy: -421.632
where: short stacking energy: -165.369
Base-Backbone interact. energy: -0.004
local terms energy: -156.124115
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -34.819
flat angles P-C4'-P energy: -21.754
tors. eta vs tors. theta energy: -49.423
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -565.422552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.422552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.779939 (E_RNA)
where:
Base-Base interactions energy: -408.793
where: short stacking energy: -157.990
Base-Backbone interact. energy: -0.002
local terms energy: -156.984656
where:
bonds (distance) C4'-P energy: -24.391
bonds (distance) P-C4' energy: -30.748
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -48.101
Dist. restrs. and SS energy: 0.357 (S_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: 152
Temperature: 1.050000
Total energy: -569.432490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.432490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.677402 (E_RNA)
where:
Base-Base interactions energy: -411.314
where: short stacking energy: -162.662
Base-Backbone interact. energy: -0.251
local terms energy: -158.401159
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -24.601
tors. eta vs tors. theta energy: -46.650
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -549.791057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.791057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.970557 (E_RNA)
where:
Base-Base interactions energy: -411.502
where: short stacking energy: -161.679
Base-Backbone interact. energy: -0.001
local terms energy: -138.473187
where:
bonds (distance) C4'-P energy: -20.572
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -28.077
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -44.571
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -551.431168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.431168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.499688 (E_RNA)
where:
Base-Base interactions energy: -401.728
where: short stacking energy: -153.969
Base-Backbone interact. energy: -0.001
local terms energy: -149.770303
where:
bonds (distance) C4'-P energy: -21.250
bonds (distance) P-C4' energy: -32.305
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -19.539
tors. eta vs tors. theta energy: -47.427
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: 5
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -535.669572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.669572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.082393 (E_RNA)
where:
Base-Base interactions energy: -389.225
where: short stacking energy: -152.121
Base-Backbone interact. energy: -0.364
local terms energy: -146.493691
where:
bonds (distance) C4'-P energy: -28.111
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -41.752
Dist. restrs. and SS energy: 0.413 (S_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: 152
Temperature: 1.250000
Total energy: -529.966651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.966651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.374393 (E_RNA)
where:
Base-Base interactions energy: -401.793
where: short stacking energy: -151.876
Base-Backbone interact. energy: -0.240
local terms energy: -128.341315
where:
bonds (distance) C4'-P energy: -16.124
bonds (distance) P-C4' energy: -17.714
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -19.728
tors. eta vs tors. theta energy: -45.407
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -523.306949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.306949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.787511 (E_RNA)
where:
Base-Base interactions energy: -383.382
where: short stacking energy: -149.638
Base-Backbone interact. energy: -0.002
local terms energy: -140.403166
where:
bonds (distance) C4'-P energy: -29.043
bonds (distance) P-C4' energy: -27.487
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -13.593
tors. eta vs tors. theta energy: -40.179
Dist. restrs. and SS energy: 0.481 (S_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: 152
Temperature: 1.350000
Total energy: -518.845406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.845406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.412930 (E_RNA)
where:
Base-Base interactions energy: -378.044
where: short stacking energy: -142.615
Base-Backbone interact. energy: -0.170
local terms energy: -141.923987
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -23.708
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -41.937
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -590.027700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.027700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.242013 (E_RNA)
where:
Base-Base interactions energy: -420.709
where: short stacking energy: -167.544
Base-Backbone interact. energy: -0.043
local terms energy: -169.490624
where:
bonds (distance) C4'-P energy: -31.147
bonds (distance) P-C4' energy: -29.738
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -28.579
tors. eta vs tors. theta energy: -47.140
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -584.470280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.470280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.590278 (E_RNA)
where:
Base-Base interactions energy: -423.926
where: short stacking energy: -167.836
Base-Backbone interact. energy: -0.003
local terms energy: -160.661446
where:
bonds (distance) C4'-P energy: -24.969
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -28.843
flat angles P-C4'-P energy: -27.783
tors. eta vs tors. theta energy: -49.933
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -583.823510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.823510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.103569 (E_RNA)
where:
Base-Base interactions energy: -417.325
where: short stacking energy: -163.342
Base-Backbone interact. energy: -0.300
local terms energy: -167.132667
where:
bonds (distance) C4'-P energy: -30.836
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -50.906
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -561.719348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.719348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.853059 (E_RNA)
where:
Base-Base interactions energy: -409.984
where: short stacking energy: -156.889
Base-Backbone interact. energy: -0.005
local terms energy: -151.864714
where:
bonds (distance) C4'-P energy: -22.909
bonds (distance) P-C4' energy: -30.817
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -45.564
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -553.095837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.095837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.788721 (E_RNA)
where:
Base-Base interactions energy: -408.621
where: short stacking energy: -162.177
Base-Backbone interact. energy: -0.075
local terms energy: -145.092634
where:
bonds (distance) C4'-P energy: -27.909
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -44.821
Dist. restrs. and SS energy: 0.693 (S_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: 153
Temperature: 1.150000
Total energy: -539.078369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.078369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.427602 (E_RNA)
where:
Base-Base interactions energy: -399.202
where: short stacking energy: -156.323
Base-Backbone interact. energy: -0.032
local terms energy: -140.193755
where:
bonds (distance) C4'-P energy: -18.147
bonds (distance) P-C4' energy: -24.579
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -42.947
Dist. restrs. and SS energy: 0.349 (S_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: 153
Temperature: 1.200000
Total energy: -540.868485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.868485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.369099 (E_RNA)
where:
Base-Base interactions energy: -398.158
where: short stacking energy: -154.089
Base-Backbone interact. energy: -0.040
local terms energy: -143.170916
where:
bonds (distance) C4'-P energy: -25.885
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -23.994
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -44.615
Dist. restrs. and SS energy: 0.501 (S_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: 153
Temperature: 1.250000
Total energy: -527.122912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.122912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.563137 (E_RNA)
where:
Base-Base interactions energy: -389.999
where: short stacking energy: -148.634
Base-Backbone interact. energy: -0.365
local terms energy: -137.805746
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -26.381
flat angles P-C4'-P energy: -21.961
tors. eta vs tors. theta energy: -43.776
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -508.994605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.994605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.776161 (E_RNA)
where:
Base-Base interactions energy: -373.345
where: short stacking energy: -149.676
Base-Backbone interact. energy: -0.002
local terms energy: -136.428732
where:
bonds (distance) C4'-P energy: -30.358
bonds (distance) P-C4' energy: -17.186
flat angles C4'-P-C4' energy: -28.120
flat angles P-C4'-P energy: -16.917
tors. eta vs tors. theta energy: -43.847
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -527.920856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.920856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.330468 (E_RNA)
where:
Base-Base interactions energy: -391.627
where: short stacking energy: -148.436
Base-Backbone interact. energy: -0.094
local terms energy: -136.644379
where:
bonds (distance) C4'-P energy: -18.501
bonds (distance) P-C4' energy: -24.060
flat angles C4'-P-C4' energy: -28.823
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -44.523
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -578.725690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.725690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.825058 (E_RNA)
where:
Base-Base interactions energy: -414.908
where: short stacking energy: -164.713
Base-Backbone interact. energy: -0.013
local terms energy: -163.903733
where:
bonds (distance) C4'-P energy: -28.952
bonds (distance) P-C4' energy: -27.392
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -26.228
tors. eta vs tors. theta energy: -48.472
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: 2, replica: 7
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -586.518628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.518628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.879906 (E_RNA)
where:
Base-Base interactions energy: -421.313
where: short stacking energy: -170.413
Base-Backbone interact. energy: -0.114
local terms energy: -165.711190
where:
bonds (distance) C4'-P energy: -28.304
bonds (distance) P-C4' energy: -31.185
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -52.309
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -579.804518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.804518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.947806 (E_RNA)
where:
Base-Base interactions energy: -424.337
where: short stacking energy: -166.596
Base-Backbone interact. energy: -0.216
local terms energy: -155.394373
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -32.043
flat angles C4'-P-C4' energy: -25.102
flat angles P-C4'-P energy: -25.144
tors. eta vs tors. theta energy: -50.843
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: 4
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -573.066149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.066149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.365309 (E_RNA)
where:
Base-Base interactions energy: -422.927
where: short stacking energy: -165.837
Base-Backbone interact. energy: -0.008
local terms energy: -150.430272
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -24.604
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -46.679
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -551.468125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.468125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.275308 (E_RNA)
where:
Base-Base interactions energy: -402.192
where: short stacking energy: -165.238
Base-Backbone interact. energy: -0.000
local terms energy: -150.082758
where:
bonds (distance) C4'-P energy: -21.178
bonds (distance) P-C4' energy: -27.608
flat angles C4'-P-C4' energy: -35.174
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -45.268
Dist. restrs. and SS energy: 0.807 (S_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: 154
Temperature: 1.150000
Total energy: -545.098164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.098164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.234004 (E_RNA)
where:
Base-Base interactions energy: -400.103
where: short stacking energy: -155.663
Base-Backbone interact. energy: -0.003
local terms energy: -145.127934
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -17.935
tors. eta vs tors. theta energy: -46.598
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: 7, replica: 6
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -549.073816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.073816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.372683 (E_RNA)
where:
Base-Base interactions energy: -402.905
where: short stacking energy: -162.042
Base-Backbone interact. energy: -0.003
local terms energy: -146.786135
where:
bonds (distance) C4'-P energy: -24.627
bonds (distance) P-C4' energy: -29.991
flat angles C4'-P-C4' energy: -24.998
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -44.188
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -529.815183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.815183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.129041 (E_RNA)
where:
Base-Base interactions energy: -393.687
where: short stacking energy: -150.400
Base-Backbone interact. energy: -0.057
local terms energy: -137.905252
where:
bonds (distance) C4'-P energy: -20.470
bonds (distance) P-C4' energy: -27.010
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -40.892
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -536.308333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.308333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.749296 (E_RNA)
where:
Base-Base interactions energy: -390.487
where: short stacking energy: -156.697
Base-Backbone interact. energy: -0.526
local terms energy: -146.736461
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -26.867
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -44.052
Dist. restrs. and SS energy: 1.441 (S_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: 154
Temperature: 1.350000
Total energy: -514.825567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.825567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.063607 (E_RNA)
where:
Base-Base interactions energy: -391.838
where: short stacking energy: -147.784
Base-Backbone interact. energy: -0.032
local terms energy: -123.542319
where:
bonds (distance) C4'-P energy: -16.286
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -27.804
flat angles P-C4'-P energy: -16.973
tors. eta vs tors. theta energy: -43.624
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -583.079699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.079699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.324544 (E_RNA)
where:
Base-Base interactions energy: -422.533
where: short stacking energy: -166.734
Base-Backbone interact. energy: -0.013
local terms energy: -160.779024
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -26.836
tors. eta vs tors. theta energy: -49.629
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: 7
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -581.136096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.136096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.764273 (E_RNA)
where:
Base-Base interactions energy: -418.329
where: short stacking energy: -170.493
Base-Backbone interact. energy: -0.367
local terms energy: -163.068071
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -36.550
flat angles P-C4'-P energy: -23.904
tors. eta vs tors. theta energy: -47.922
Dist. restrs. and SS energy: 0.628 (S_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: 155
Temperature: 1.000000
Total energy: -579.964428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.964428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.492262 (E_RNA)
where:
Base-Base interactions energy: -425.401
where: short stacking energy: -167.043
Base-Backbone interact. energy: -0.000
local terms energy: -155.090670
where:
bonds (distance) C4'-P energy: -28.504
bonds (distance) P-C4' energy: -23.293
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -48.330
Dist. restrs. and SS energy: 0.528 (S_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: 155
Temperature: 1.050000
Total energy: -562.349552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.349552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.640894 (E_RNA)
where:
Base-Base interactions energy: -408.751
where: short stacking energy: -160.892
Base-Backbone interact. energy: -0.007
local terms energy: -153.883373
where:
bonds (distance) C4'-P energy: -26.912
bonds (distance) P-C4' energy: -26.743
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -47.614
Dist. restrs. and SS energy: 0.291 (S_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: 155
Temperature: 1.100000
Total energy: -550.051904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.051904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.162050 (E_RNA)
where:
Base-Base interactions energy: -402.238
where: short stacking energy: -154.354
Base-Backbone interact. energy: -0.022
local terms energy: -147.901588
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -23.731
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -43.623
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: 6
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -545.006033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.006033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.308252 (E_RNA)
where:
Base-Base interactions energy: -398.159
where: short stacking energy: -151.928
Base-Backbone interact. energy: -0.005
local terms energy: -148.558962
where:
bonds (distance) C4'-P energy: -28.723
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -45.090
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -548.291588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.291588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.768235 (E_RNA)
where:
Base-Base interactions energy: -402.420
where: short stacking energy: -158.673
Base-Backbone interact. energy: -0.333
local terms energy: -146.015965
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -24.911
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 0.477 (S_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: 155
Temperature: 1.250000
Total energy: -562.265689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.265689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.833911 (E_RNA)
where:
Base-Base interactions energy: -407.974
where: short stacking energy: -163.953
Base-Backbone interact. energy: -0.216
local terms energy: -154.644097
where:
bonds (distance) C4'-P energy: -32.781
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -27.489
flat angles P-C4'-P energy: -21.082
tors. eta vs tors. theta energy: -45.219
Dist. restrs. and SS energy: 0.568 (S_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: 155
Temperature: 1.300000
Total energy: -502.643078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.643078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.367391 (E_RNA)
where:
Base-Base interactions energy: -369.597
where: short stacking energy: -137.301
Base-Backbone interact. energy: -0.108
local terms energy: -133.696576
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -23.758
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -39.474
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -498.336957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.336957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.118353 (E_RNA)
where:
Base-Base interactions energy: -374.698
where: short stacking energy: -149.204
Base-Backbone interact. energy: -0.014
local terms energy: -126.496305
where:
bonds (distance) C4'-P energy: -20.126
bonds (distance) P-C4' energy: -19.378
flat angles C4'-P-C4' energy: -21.219
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -46.223
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -595.020762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.020762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.181359 (E_RNA)
where:
Base-Base interactions energy: -420.693
where: short stacking energy: -167.631
Base-Backbone interact. energy: -0.003
local terms energy: -174.485230
where:
bonds (distance) C4'-P energy: -31.744
bonds (distance) P-C4' energy: -33.363
flat angles C4'-P-C4' energy: -35.489
flat angles P-C4'-P energy: -26.451
tors. eta vs tors. theta energy: -47.438
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: 2, replica: 9
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -574.093221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.093221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.469335 (E_RNA)
where:
Base-Base interactions energy: -424.010
where: short stacking energy: -164.943
Base-Backbone interact. energy: -0.009
local terms energy: -150.450308
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -25.033
tors. eta vs tors. theta energy: -47.869
Dist. restrs. and SS energy: 0.376 (S_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: 156
Temperature: 1.000000
Total energy: -574.868004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.868004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.024204 (E_RNA)
where:
Base-Base interactions energy: -413.501
where: short stacking energy: -162.892
Base-Backbone interact. energy: -0.041
local terms energy: -161.481704
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -32.756
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -25.920
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -559.135098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.135098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.340098 (E_RNA)
where:
Base-Base interactions energy: -404.624
where: short stacking energy: -159.903
Base-Backbone interact. energy: -0.588
local terms energy: -154.813664
where:
bonds (distance) C4'-P energy: -26.331
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -48.863
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -558.158359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.158359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.386786 (E_RNA)
where:
Base-Base interactions energy: -407.142
where: short stacking energy: -161.630
Base-Backbone interact. energy: -0.008
local terms energy: -151.236041
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -33.577
flat angles P-C4'-P energy: -18.563
tors. eta vs tors. theta energy: -47.535
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -546.350316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.350316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.637020 (E_RNA)
where:
Base-Base interactions energy: -403.542
where: short stacking energy: -157.639
Base-Backbone interact. energy: -0.007
local terms energy: -143.087805
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -27.240
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -47.471
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -545.315103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.315103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.087926 (E_RNA)
where:
Base-Base interactions energy: -401.794
where: short stacking energy: -160.462
Base-Backbone interact. energy: -0.123
local terms energy: -144.579417
where:
bonds (distance) C4'-P energy: -24.031
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -24.051
flat angles P-C4'-P energy: -18.399
tors. eta vs tors. theta energy: -49.038
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -547.410728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.410728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.498880 (E_RNA)
where:
Base-Base interactions energy: -406.008
where: short stacking energy: -157.589
Base-Backbone interact. energy: -0.007
local terms energy: -141.484442
where:
bonds (distance) C4'-P energy: -24.245
bonds (distance) P-C4' energy: -18.079
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -25.417
tors. eta vs tors. theta energy: -43.538
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: 1
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -511.396209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.396209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.829907 (E_RNA)
where:
Base-Base interactions energy: -383.439
where: short stacking energy: -147.186
Base-Backbone interact. energy: -0.184
local terms energy: -128.420699
where:
bonds (distance) C4'-P energy: -21.757
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -43.271
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -521.062870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.062870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.773208 (E_RNA)
where:
Base-Base interactions energy: -385.939
where: short stacking energy: -151.727
Base-Backbone interact. energy: -0.020
local terms energy: -135.814336
where:
bonds (distance) C4'-P energy: -14.573
bonds (distance) P-C4' energy: -29.589
flat angles C4'-P-C4' energy: -27.285
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -39.899
Dist. restrs. and SS energy: 0.710 (S_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: 157
Temperature: 0.900000
Total energy: -595.991609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.991609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.096232 (E_RNA)
where:
Base-Base interactions energy: -427.659
where: short stacking energy: -168.509
Base-Backbone interact. energy: -0.019
local terms energy: -168.417983
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -51.297
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: 2, replica: 9
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -576.071486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.071486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.283565 (E_RNA)
where:
Base-Base interactions energy: -420.581
where: short stacking energy: -163.300
Base-Backbone interact. energy: -0.002
local terms energy: -155.700994
where:
bonds (distance) C4'-P energy: -24.157
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -49.454
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -572.680998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.680998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.049011 (E_RNA)
where:
Base-Base interactions energy: -416.887
where: short stacking energy: -165.322
Base-Backbone interact. energy: -0.700
local terms energy: -155.462514
where:
bonds (distance) C4'-P energy: -22.909
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -49.626
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -563.142509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.142509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.515444 (E_RNA)
where:
Base-Base interactions energy: -419.879
where: short stacking energy: -162.696
Base-Backbone interact. energy: -0.047
local terms energy: -143.589074
where:
bonds (distance) C4'-P energy: -23.455
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -28.548
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -44.971
Dist. restrs. and SS energy: 0.373 (S_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: 157
Temperature: 1.100000
Total energy: -557.220950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.220950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.549848 (E_RNA)
where:
Base-Base interactions energy: -407.989
where: short stacking energy: -160.521
Base-Backbone interact. energy: -0.001
local terms energy: -149.559887
where:
bonds (distance) C4'-P energy: -24.520
bonds (distance) P-C4' energy: -29.818
flat angles C4'-P-C4' energy: -26.851
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -48.701
Dist. restrs. and SS energy: 0.329 (S_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: 157
Temperature: 1.150000
Total energy: -551.154488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.154488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.602093 (E_RNA)
where:
Base-Base interactions energy: -402.595
where: short stacking energy: -163.310
Base-Backbone interact. energy: -0.333
local terms energy: -149.468387
where:
bonds (distance) C4'-P energy: -23.860
bonds (distance) P-C4' energy: -25.488
flat angles C4'-P-C4' energy: -29.969
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -46.178
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -547.016560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.016560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.339627 (E_RNA)
where:
Base-Base interactions energy: -401.382
where: short stacking energy: -154.890
Base-Backbone interact. energy: -0.001
local terms energy: -145.956311
where:
bonds (distance) C4'-P energy: -22.578
bonds (distance) P-C4' energy: -27.295
flat angles C4'-P-C4' energy: -32.041
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -44.227
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -522.404210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.404210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.712633 (E_RNA)
where:
Base-Base interactions energy: -384.647
where: short stacking energy: -152.107
Base-Backbone interact. energy: -0.014
local terms energy: -138.051839
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -20.494
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -20.275
tors. eta vs tors. theta energy: -44.057
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -517.437068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.437068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.870394 (E_RNA)
where:
Base-Base interactions energy: -384.015
where: short stacking energy: -152.377
Base-Backbone interact. energy: -0.302
local terms energy: -133.889704
where:
bonds (distance) C4'-P energy: -18.194
bonds (distance) P-C4' energy: -24.839
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -44.389
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -502.507484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.507484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.732587 (E_RNA)
where:
Base-Base interactions energy: -374.344
where: short stacking energy: -141.296
Base-Backbone interact. energy: -0.623
local terms energy: -128.497154
where:
bonds (distance) C4'-P energy: -21.789
bonds (distance) P-C4' energy: -22.939
flat angles C4'-P-C4' energy: -23.045
flat angles P-C4'-P energy: -20.829
tors. eta vs tors. theta energy: -39.895
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -573.748895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.748895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.926102 (E_RNA)
where:
Base-Base interactions energy: -425.439
where: short stacking energy: -161.596
Base-Backbone interact. energy: -0.005
local terms energy: -148.481467
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -22.171
flat angles C4'-P-C4' energy: -35.331
flat angles P-C4'-P energy: -23.463
tors. eta vs tors. theta energy: -43.715
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -582.694892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.694892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.306314 (E_RNA)
where:
Base-Base interactions energy: -420.208
where: short stacking energy: -169.209
Base-Backbone interact. energy: -0.124
local terms energy: -163.488436
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -29.145
tors. eta vs tors. theta energy: -47.703
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -565.957921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.957921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.251661 (E_RNA)
where:
Base-Base interactions energy: -405.863
where: short stacking energy: -153.275
Base-Backbone interact. energy: -0.104
local terms energy: -160.284767
where:
bonds (distance) C4'-P energy: -24.514
bonds (distance) P-C4' energy: -34.257
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -44.164
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -563.033638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.033638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.069466 (E_RNA)
where:
Base-Base interactions energy: -410.794
where: short stacking energy: -159.694
Base-Backbone interact. energy: -0.282
local terms energy: -151.993077
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -28.540
tors. eta vs tors. theta energy: -44.050
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: 158
Temperature: 1.100000
Total energy: -560.564950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.564950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.199116 (E_RNA)
where:
Base-Base interactions energy: -407.222
where: short stacking energy: -158.896
Base-Backbone interact. energy: -0.048
local terms energy: -154.003085
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -34.250
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -48.545
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -539.945001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.945001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.185966 (E_RNA)
where:
Base-Base interactions energy: -397.763
where: short stacking energy: -154.150
Base-Backbone interact. energy: -0.003
local terms energy: -142.419456
where:
bonds (distance) C4'-P energy: -23.985
bonds (distance) P-C4' energy: -23.753
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -46.307
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: 7, replica: 4
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -537.406875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.406875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.711944 (E_RNA)
where:
Base-Base interactions energy: -392.312
where: short stacking energy: -152.370
Base-Backbone interact. energy: -0.002
local terms energy: -145.397285
where:
bonds (distance) C4'-P energy: -20.054
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -23.720
tors. eta vs tors. theta energy: -44.538
Dist. restrs. and SS energy: 0.305 (S_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: 158
Temperature: 1.250000
Total energy: -515.623825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.623825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.020063 (E_RNA)
where:
Base-Base interactions energy: -371.978
where: short stacking energy: -141.453
Base-Backbone interact. energy: -0.015
local terms energy: -144.027372
where:
bonds (distance) C4'-P energy: -25.523
bonds (distance) P-C4' energy: -27.001
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -16.553
tors. eta vs tors. theta energy: -42.346
Dist. restrs. and SS energy: 0.396 (S_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: 158
Temperature: 1.300000
Total energy: -518.245861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.245861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.710840 (E_RNA)
where:
Base-Base interactions energy: -393.618
where: short stacking energy: -153.181
Base-Backbone interact. energy: -0.005
local terms energy: -126.401508
where:
bonds (distance) C4'-P energy: -15.484
bonds (distance) P-C4' energy: -20.747
flat angles C4'-P-C4' energy: -27.439
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -43.341
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -495.224178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.224178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.490802 (E_RNA)
where:
Base-Base interactions energy: -369.932
where: short stacking energy: -138.897
Base-Backbone interact. energy: -0.099
local terms energy: -125.459861
where:
bonds (distance) C4'-P energy: -23.169
bonds (distance) P-C4' energy: -20.167
flat angles C4'-P-C4' energy: -24.506
flat angles P-C4'-P energy: -16.143
tors. eta vs tors. theta energy: -41.475
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -583.225888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.225888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.563997 (E_RNA)
where:
Base-Base interactions energy: -422.946
where: short stacking energy: -166.085
Base-Backbone interact. energy: -0.004
local terms energy: -160.613838
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -50.513
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -585.978809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.978809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.128085 (E_RNA)
where:
Base-Base interactions energy: -422.692
where: short stacking energy: -166.936
Base-Backbone interact. energy: -0.000
local terms energy: -163.435742
where:
bonds (distance) C4'-P energy: -29.933
bonds (distance) P-C4' energy: -29.548
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -26.525
tors. eta vs tors. theta energy: -47.381
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -577.771732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.771732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.877424 (E_RNA)
where:
Base-Base interactions energy: -419.328
where: short stacking energy: -172.327
Base-Backbone interact. energy: -0.013
local terms energy: -158.536486
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -27.015
flat angles P-C4'-P energy: -25.780
tors. eta vs tors. theta energy: -49.504
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -562.859377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.859377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.664598 (E_RNA)
where:
Base-Base interactions energy: -413.180
where: short stacking energy: -166.580
Base-Backbone interact. energy: -0.123
local terms energy: -150.361470
where:
bonds (distance) C4'-P energy: -21.912
bonds (distance) P-C4' energy: -27.548
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -22.466
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 0.805 (S_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: 159
Temperature: 1.100000
Total energy: -555.177307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.177307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.395751 (E_RNA)
where:
Base-Base interactions energy: -412.087
where: short stacking energy: -162.883
Base-Backbone interact. energy: -0.162
local terms energy: -143.147129
where:
bonds (distance) C4'-P energy: -18.712
bonds (distance) P-C4' energy: -23.550
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -48.312
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: 6, replica: 5
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -536.891534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.891534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.110181 (E_RNA)
where:
Base-Base interactions energy: -400.774
where: short stacking energy: -154.749
Base-Backbone interact. energy: 0.134
local terms energy: -136.469912
where:
bonds (distance) C4'-P energy: -17.746
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -26.341
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -44.239
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -534.321447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.321447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.606484 (E_RNA)
where:
Base-Base interactions energy: -386.318
where: short stacking energy: -150.599
Base-Backbone interact. energy: -0.183
local terms energy: -148.105533
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -31.115
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -24.055
tors. eta vs tors. theta energy: -40.153
Dist. restrs. and SS energy: 0.285 (S_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: 159
Temperature: 1.250000
Total energy: -518.395124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.395124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.010076 (E_RNA)
where:
Base-Base interactions energy: -392.793
where: short stacking energy: -149.684
Base-Backbone interact. energy: -0.159
local terms energy: -126.058056
where:
bonds (distance) C4'-P energy: -21.034
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -22.140
flat angles P-C4'-P energy: -19.697
tors. eta vs tors. theta energy: -45.061
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -514.207986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.207986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.625714 (E_RNA)
where:
Base-Base interactions energy: -385.548
where: short stacking energy: -149.345
Base-Backbone interact. energy: -0.077
local terms energy: -129.554174
where:
bonds (distance) C4'-P energy: -17.546
bonds (distance) P-C4' energy: -16.130
flat angles C4'-P-C4' energy: -26.951
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -45.071
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -506.154720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.154720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.614110 (E_RNA)
where:
Base-Base interactions energy: -374.871
where: short stacking energy: -135.246
Base-Backbone interact. energy: -0.035
local terms energy: -131.707860
where:
bonds (distance) C4'-P energy: -23.777
bonds (distance) P-C4' energy: -21.820
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -18.622
tors. eta vs tors. theta energy: -39.186
Dist. restrs. and SS energy: 0.459 (S_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: 160
Temperature: 0.900000
Total energy: -587.764260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.764260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.797857 (E_RNA)
where:
Base-Base interactions energy: -413.876
where: short stacking energy: -161.511
Base-Backbone interact. energy: -0.004
local terms energy: -173.917886
where:
bonds (distance) C4'-P energy: -31.039
bonds (distance) P-C4' energy: -35.244
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -25.923
tors. eta vs tors. theta energy: -49.421
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: 9
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -582.555142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.555142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.807627 (E_RNA)
where:
Base-Base interactions energy: -428.283
where: short stacking energy: -169.279
Base-Backbone interact. energy: -0.008
local terms energy: -154.516292
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -22.200
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -48.142
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -563.865704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.865704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.080860 (E_RNA)
where:
Base-Base interactions energy: -414.372
where: short stacking energy: -161.228
Base-Backbone interact. energy: -0.005
local terms energy: -149.704626
where:
bonds (distance) C4'-P energy: -23.399
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -34.875
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -42.008
Dist. restrs. and SS energy: 0.215 (S_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: 160
Temperature: 1.050000
Total energy: -563.313852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.313852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.637276 (E_RNA)
where:
Base-Base interactions energy: -404.103
where: short stacking energy: -156.323
Base-Backbone interact. energy: -0.173
local terms energy: -159.360552
where:
bonds (distance) C4'-P energy: -29.353
bonds (distance) P-C4' energy: -29.372
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -48.033
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -573.661929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.661929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.857035 (E_RNA)
where:
Base-Base interactions energy: -415.613
where: short stacking energy: -164.780
Base-Backbone interact. energy: -0.306
local terms energy: -157.938410
where:
bonds (distance) C4'-P energy: -27.083
bonds (distance) P-C4' energy: -26.221
flat angles C4'-P-C4' energy: -28.651
flat angles P-C4'-P energy: -28.113
tors. eta vs tors. theta energy: -47.870
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -558.812908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.812908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.068106 (E_RNA)
where:
Base-Base interactions energy: -405.963
where: short stacking energy: -162.048
Base-Backbone interact. energy: -0.205
local terms energy: -153.717579
where:
bonds (distance) C4'-P energy: -27.555
bonds (distance) P-C4' energy: -29.293
flat angles C4'-P-C4' energy: -29.844
flat angles P-C4'-P energy: -22.570
tors. eta vs tors. theta energy: -44.456
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -522.256641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.256641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.490440 (E_RNA)
where:
Base-Base interactions energy: -388.950
where: short stacking energy: -142.817
Base-Backbone interact. energy: -0.022
local terms energy: -133.519139
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -26.236
flat angles C4'-P-C4' energy: -24.604
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -43.552
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -526.349688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.349688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.099258 (E_RNA)
where:
Base-Base interactions energy: -389.154
where: short stacking energy: -149.993
Base-Backbone interact. energy: -0.884
local terms energy: -137.061011
where:
bonds (distance) C4'-P energy: -24.696
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -29.143
flat angles P-C4'-P energy: -13.994
tors. eta vs tors. theta energy: -44.319
Dist. restrs. and SS energy: 0.750 (S_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: 160
Temperature: 1.300000
Total energy: -511.917925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.917925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.262717 (E_RNA)
where:
Base-Base interactions energy: -382.815
where: short stacking energy: -151.291
Base-Backbone interact. energy: -0.178
local terms energy: -130.143154
where:
bonds (distance) C4'-P energy: -23.955
bonds (distance) P-C4' energy: -19.742
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -18.734
tors. eta vs tors. theta energy: -40.738
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -518.068292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.068292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.523551 (E_RNA)
where:
Base-Base interactions energy: -384.153
where: short stacking energy: -149.634
Base-Backbone interact. energy: -0.002
local terms energy: -134.368580
where:
bonds (distance) C4'-P energy: -19.567
bonds (distance) P-C4' energy: -25.783
flat angles C4'-P-C4' energy: -25.521
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -43.266
Dist. restrs. and SS energy: 0.455 (S_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: 161
Temperature: 0.900000
Total energy: -582.184980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.184980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.362381 (E_RNA)
where:
Base-Base interactions energy: -425.021
where: short stacking energy: -168.053
Base-Backbone interact. energy: -0.002
local terms energy: -157.339474
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -43.186
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -579.262889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.262889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.531856 (E_RNA)
where:
Base-Base interactions energy: -432.074
where: short stacking energy: -172.063
Base-Backbone interact. energy: -0.011
local terms energy: -147.446522
where:
bonds (distance) C4'-P energy: -19.823
bonds (distance) P-C4' energy: -21.599
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -49.135
Dist. restrs. and SS energy: 0.269 (S_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: 161
Temperature: 1.000000
Total energy: -585.343106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.343106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.489141 (E_RNA)
where:
Base-Base interactions energy: -427.861
where: short stacking energy: -171.041
Base-Backbone interact. energy: -0.003
local terms energy: -157.633388
where:
bonds (distance) C4'-P energy: -24.069
bonds (distance) P-C4' energy: -32.699
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -50.227
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -569.457762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.457762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.647550 (E_RNA)
where:
Base-Base interactions energy: -412.666
where: short stacking energy: -158.675
Base-Backbone interact. energy: -0.005
local terms energy: -158.961696
where:
bonds (distance) C4'-P energy: -28.208
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -45.351
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -553.739651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.739651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.183089 (E_RNA)
where:
Base-Base interactions energy: -409.109
where: short stacking energy: -156.218
Base-Backbone interact. energy: -0.143
local terms energy: -144.938776
where:
bonds (distance) C4'-P energy: -25.816
bonds (distance) P-C4' energy: -20.048
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -43.291
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -544.802900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.802900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.006533 (E_RNA)
where:
Base-Base interactions energy: -405.901
where: short stacking energy: -158.474
Base-Backbone interact. energy: -0.030
local terms energy: -139.644806
where:
bonds (distance) C4'-P energy: -14.064
bonds (distance) P-C4' energy: -27.879
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -42.975
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -525.376168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.376168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.419253 (E_RNA)
where:
Base-Base interactions energy: -402.081
where: short stacking energy: -150.471
Base-Backbone interact. energy: -0.073
local terms energy: -123.265772
where:
bonds (distance) C4'-P energy: -12.907
bonds (distance) P-C4' energy: -16.961
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -43.024
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -515.732010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.732010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.164102 (E_RNA)
where:
Base-Base interactions energy: -390.510
where: short stacking energy: -141.447
Base-Backbone interact. energy: -0.003
local terms energy: -125.651674
where:
bonds (distance) C4'-P energy: -23.135
bonds (distance) P-C4' energy: -23.765
flat angles C4'-P-C4' energy: -26.727
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -41.102
Dist. restrs. and SS energy: 0.432 (S_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: 161
Temperature: 1.300000
Total energy: -527.707795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.707795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.100695 (E_RNA)
where:
Base-Base interactions energy: -393.483
where: short stacking energy: -149.696
Base-Backbone interact. energy: -0.032
local terms energy: -135.015618
where:
bonds (distance) C4'-P energy: -22.570
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -24.516
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -43.626
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -523.264455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.264455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.522737 (E_RNA)
where:
Base-Base interactions energy: -391.692
where: short stacking energy: -152.099
Base-Backbone interact. energy: -0.191
local terms energy: -131.891000
where:
bonds (distance) C4'-P energy: -17.367
bonds (distance) P-C4' energy: -26.200
flat angles C4'-P-C4' energy: -25.500
flat angles P-C4'-P energy: -16.505
tors. eta vs tors. theta energy: -46.318
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -592.681663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.681663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.684548 (E_RNA)
where:
Base-Base interactions energy: -427.892
where: short stacking energy: -170.345
Base-Backbone interact. energy: -0.354
local terms energy: -164.437803
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -29.814
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -26.780
tors. eta vs tors. theta energy: -48.619
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -577.431901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.431901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.685888 (E_RNA)
where:
Base-Base interactions energy: -420.477
where: short stacking energy: -164.734
Base-Backbone interact. energy: -0.032
local terms energy: -157.177111
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -25.772
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -25.028
tors. eta vs tors. theta energy: -46.453
Dist. restrs. and SS energy: 0.254 (S_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: 162
Temperature: 1.000000
Total energy: -579.187589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.187589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.206245 (E_RNA)
where:
Base-Base interactions energy: -417.195
where: short stacking energy: -160.683
Base-Backbone interact. energy: -0.280
local terms energy: -161.730634
where:
bonds (distance) C4'-P energy: -27.889
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -33.377
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -47.886
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: 3
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -564.202589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.202589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.492869 (E_RNA)
where:
Base-Base interactions energy: -404.296
where: short stacking energy: -160.383
Base-Backbone interact. energy: -0.101
local terms energy: -160.095582
where:
bonds (distance) C4'-P energy: -29.116
bonds (distance) P-C4' energy: -33.446
flat angles C4'-P-C4' energy: -26.107
flat angles P-C4'-P energy: -25.261
tors. eta vs tors. theta energy: -46.166
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -539.208430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.208430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.390787 (E_RNA)
where:
Base-Base interactions energy: -395.157
where: short stacking energy: -148.061
Base-Backbone interact. energy: -0.246
local terms energy: -143.987836
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -25.670
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -41.937
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -548.806973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.806973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.236685 (E_RNA)
where:
Base-Base interactions energy: -404.936
where: short stacking energy: -161.839
Base-Backbone interact. energy: -0.076
local terms energy: -144.224097
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -22.674
flat angles C4'-P-C4' energy: -33.262
flat angles P-C4'-P energy: -19.224
tors. eta vs tors. theta energy: -45.358
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -533.131628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.131628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.451221 (E_RNA)
where:
Base-Base interactions energy: -392.669
where: short stacking energy: -148.979
Base-Backbone interact. energy: -0.161
local terms energy: -142.494096
where:
bonds (distance) C4'-P energy: -27.645
bonds (distance) P-C4' energy: -23.578
flat angles C4'-P-C4' energy: -25.069
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -46.082
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -516.033872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.033872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.214138 (E_RNA)
where:
Base-Base interactions energy: -383.802
where: short stacking energy: -147.189
Base-Backbone interact. energy: -0.008
local terms energy: -132.404024
where:
bonds (distance) C4'-P energy: -22.292
bonds (distance) P-C4' energy: -26.305
flat angles C4'-P-C4' energy: -26.415
flat angles P-C4'-P energy: -14.336
tors. eta vs tors. theta energy: -43.055
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -517.625606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.625606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.965520 (E_RNA)
where:
Base-Base interactions energy: -382.384
where: short stacking energy: -149.856
Base-Backbone interact. energy: -0.039
local terms energy: -135.542006
where:
bonds (distance) C4'-P energy: -19.555
bonds (distance) P-C4' energy: -20.163
flat angles C4'-P-C4' energy: -33.199
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -43.916
Dist. restrs. and SS energy: 0.340 (S_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: 162
Temperature: 1.350000
Total energy: -508.725284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.725284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.955176 (E_RNA)
where:
Base-Base interactions energy: -375.991
where: short stacking energy: -138.747
Base-Backbone interact. energy: -0.090
local terms energy: -132.873956
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -31.264
flat angles C4'-P-C4' energy: -25.565
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -39.974
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: 9
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -586.858438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.858438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.196565 (E_RNA)
where:
Base-Base interactions energy: -421.160
where: short stacking energy: -166.102
Base-Backbone interact. energy: -0.362
local terms energy: -165.675018
where:
bonds (distance) C4'-P energy: -30.817
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -25.186
tors. eta vs tors. theta energy: -49.612
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -581.734302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.734302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.830123 (E_RNA)
where:
Base-Base interactions energy: -419.777
where: short stacking energy: -161.100
Base-Backbone interact. energy: -0.014
local terms energy: -163.038799
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -31.326
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -26.531
tors. eta vs tors. theta energy: -47.774
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -576.381226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.381226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.672264 (E_RNA)
where:
Base-Base interactions energy: -416.303
where: short stacking energy: -161.643
Base-Backbone interact. energy: -0.010
local terms energy: -160.359925
where:
bonds (distance) C4'-P energy: -30.189
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -34.669
flat angles P-C4'-P energy: -21.357
tors. eta vs tors. theta energy: -45.764
Dist. restrs. and SS energy: 0.291 (S_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: 163
Temperature: 1.050000
Total energy: -570.838925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.838925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.216584 (E_RNA)
where:
Base-Base interactions energy: -413.353
where: short stacking energy: -160.273
Base-Backbone interact. energy: -0.045
local terms energy: -157.818968
where:
bonds (distance) C4'-P energy: -26.388
bonds (distance) P-C4' energy: -30.736
flat angles C4'-P-C4' energy: -30.998
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -45.897
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -546.078805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.078805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.213150 (E_RNA)
where:
Base-Base interactions energy: -404.576
where: short stacking energy: -154.338
Base-Backbone interact. energy: -0.066
local terms energy: -142.389814
where:
bonds (distance) C4'-P energy: -24.895
bonds (distance) P-C4' energy: -26.408
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -44.116
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -547.785437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.785437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.196650 (E_RNA)
where:
Base-Base interactions energy: -394.379
where: short stacking energy: -156.606
Base-Backbone interact. energy: 0.525
local terms energy: -154.342923
where:
bonds (distance) C4'-P energy: -27.335
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -15.789
tors. eta vs tors. theta energy: -47.357
Dist. restrs. and SS energy: 0.411 (S_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: 163
Temperature: 1.200000
Total energy: -538.322000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.322000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.684537 (E_RNA)
where:
Base-Base interactions energy: -400.633
where: short stacking energy: -153.021
Base-Backbone interact. energy: -0.239
local terms energy: -137.812682
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -28.113
flat angles C4'-P-C4' energy: -25.702
flat angles P-C4'-P energy: -16.461
tors. eta vs tors. theta energy: -46.044
Dist. restrs. and SS energy: 0.363 (S_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: 163
Temperature: 1.250000
Total energy: -520.610871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.610871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.963162 (E_RNA)
where:
Base-Base interactions energy: -389.067
where: short stacking energy: -145.562
Base-Backbone interact. energy: -0.006
local terms energy: -131.890326
where:
bonds (distance) C4'-P energy: -17.169
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -26.910
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -46.230
Dist. restrs. and SS energy: 0.352 (S_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: 163
Temperature: 1.300000
Total energy: -527.648300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.648300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.961198 (E_RNA)
where:
Base-Base interactions energy: -389.034
where: short stacking energy: -151.086
Base-Backbone interact. energy: -0.049
local terms energy: -138.877587
where:
bonds (distance) C4'-P energy: -23.283
bonds (distance) P-C4' energy: -21.900
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -45.146
Dist. restrs. and SS energy: 0.313 (S_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: 163
Temperature: 1.350000
Total energy: -504.247486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.247486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.607259 (E_RNA)
where:
Base-Base interactions energy: -373.799
where: short stacking energy: -141.117
Base-Backbone interact. energy: -0.017
local terms energy: -130.791412
where:
bonds (distance) C4'-P energy: -12.634
bonds (distance) P-C4' energy: -24.283
flat angles C4'-P-C4' energy: -26.458
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -45.963
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -589.697200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.697200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.915181 (E_RNA)
where:
Base-Base interactions energy: -425.765
where: short stacking energy: -169.349
Base-Backbone interact. energy: -0.007
local terms energy: -164.143420
where:
bonds (distance) C4'-P energy: -26.316
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -32.619
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -49.125
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: 2, replica: 9
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -576.568662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.568662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.736910 (E_RNA)
where:
Base-Base interactions energy: -412.732
where: short stacking energy: -162.905
Base-Backbone interact. energy: -0.278
local terms energy: -163.727139
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -27.741
tors. eta vs tors. theta energy: -50.452
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -576.632167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.632167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.756453 (E_RNA)
where:
Base-Base interactions energy: -425.877
where: short stacking energy: -166.090
Base-Backbone interact. energy: -0.016
local terms energy: -150.862839
where:
bonds (distance) C4'-P energy: -24.598
bonds (distance) P-C4' energy: -24.652
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -21.893
tors. eta vs tors. theta energy: -46.272
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: 4, replica: 3
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -566.481183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.481183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.714597 (E_RNA)
where:
Base-Base interactions energy: -416.533
where: short stacking energy: -164.555
Base-Backbone interact. energy: -0.330
local terms energy: -149.851599
where:
bonds (distance) C4'-P energy: -20.467
bonds (distance) P-C4' energy: -24.763
flat angles C4'-P-C4' energy: -32.933
flat angles P-C4'-P energy: -25.485
tors. eta vs tors. theta energy: -46.204
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -550.612499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.612499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.948814 (E_RNA)
where:
Base-Base interactions energy: -401.246
where: short stacking energy: -148.432
Base-Backbone interact. energy: -0.036
local terms energy: -149.987589
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -23.922
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -18.756
tors. eta vs tors. theta energy: -45.755
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -547.628840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.628840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.796760 (E_RNA)
where:
Base-Base interactions energy: -410.938
where: short stacking energy: -164.049
Base-Backbone interact. energy: -0.001
local terms energy: -137.655884
where:
bonds (distance) C4'-P energy: -23.331
bonds (distance) P-C4' energy: -24.917
flat angles C4'-P-C4' energy: -25.083
flat angles P-C4'-P energy: -17.791
tors. eta vs tors. theta energy: -46.533
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -561.890178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.890178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.331842 (E_RNA)
where:
Base-Base interactions energy: -410.479
where: short stacking energy: -162.196
Base-Backbone interact. energy: -0.001
local terms energy: -151.851649
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -25.442
flat angles P-C4'-P energy: -25.987
tors. eta vs tors. theta energy: -48.024
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: 8, replica: 8
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -526.491777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.491777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.727821 (E_RNA)
where:
Base-Base interactions energy: -390.150
where: short stacking energy: -146.510
Base-Backbone interact. energy: 0.157
local terms energy: -136.734995
where:
bonds (distance) C4'-P energy: -25.571
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -13.319
tors. eta vs tors. theta energy: -41.406
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -525.219172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.219172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.689105 (E_RNA)
where:
Base-Base interactions energy: -382.376
where: short stacking energy: -143.168
Base-Backbone interact. energy: -0.011
local terms energy: -143.302964
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -21.111
flat angles C4'-P-C4' energy: -30.600
flat angles P-C4'-P energy: -24.196
tors. eta vs tors. theta energy: -41.941
Dist. restrs. and SS energy: 0.470 (S_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: 164
Temperature: 1.350000
Total energy: -516.962189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.962189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.582806 (E_RNA)
where:
Base-Base interactions energy: -380.410
where: short stacking energy: -144.149
Base-Backbone interact. energy: -0.004
local terms energy: -137.168982
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -22.814
flat angles P-C4'-P energy: -18.138
tors. eta vs tors. theta energy: -44.766
Dist. restrs. and SS energy: 0.621 (S_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: 165
Temperature: 0.900000
Total energy: -582.452561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.452561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.670571 (E_RNA)
where:
Base-Base interactions energy: -417.766
where: short stacking energy: -170.221
Base-Backbone interact. energy: -0.013
local terms energy: -164.892276
where:
bonds (distance) C4'-P energy: -27.543
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -33.783
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -51.964
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: 2, replica: 9
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -580.111940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.111940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.774545 (E_RNA)
where:
Base-Base interactions energy: -418.988
where: short stacking energy: -167.550
Base-Backbone interact. energy: -0.243
local terms energy: -161.543314
where:
bonds (distance) C4'-P energy: -24.653
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -28.691
tors. eta vs tors. theta energy: -48.528
Dist. restrs. and SS energy: 0.663 (S_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: 165
Temperature: 1.000000
Total energy: -569.448720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.448720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.993099 (E_RNA)
where:
Base-Base interactions energy: -416.721
where: short stacking energy: -165.032
Base-Backbone interact. energy: -0.001
local terms energy: -153.270849
where:
bonds (distance) C4'-P energy: -21.155
bonds (distance) P-C4' energy: -28.644
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -45.960
Dist. restrs. and SS energy: 0.544 (S_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: 165
Temperature: 1.050000
Total energy: -566.253424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.253424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.882285 (E_RNA)
where:
Base-Base interactions energy: -412.977
where: short stacking energy: -166.279
Base-Backbone interact. energy: -0.041
local terms energy: -153.863738
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -21.943
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -25.017
tors. eta vs tors. theta energy: -48.342
Dist. restrs. and SS energy: 0.629 (S_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: 165
Temperature: 1.100000
Total energy: -564.651711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.651711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.003588 (E_RNA)
where:
Base-Base interactions energy: -406.811
where: short stacking energy: -162.126
Base-Backbone interact. energy: 3.018
local terms energy: -161.210900
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -28.812
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -46.561
Dist. restrs. and SS energy: 0.352 (S_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: 165
Temperature: 1.150000
Total energy: -534.980019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.980019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.190054 (E_RNA)
where:
Base-Base interactions energy: -383.519
where: short stacking energy: -144.496
Base-Backbone interact. energy: -0.019
local terms energy: -151.652153
where:
bonds (distance) C4'-P energy: -25.796
bonds (distance) P-C4' energy: -28.206
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -43.913
Dist. restrs. and SS energy: 0.210 (S_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: 165
Temperature: 1.200000
Total energy: -524.537852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.537852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.848274 (E_RNA)
where:
Base-Base interactions energy: -388.086
where: short stacking energy: -148.084
Base-Backbone interact. energy: -0.003
local terms energy: -136.758904
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -23.056
flat angles C4'-P-C4' energy: -27.867
flat angles P-C4'-P energy: -14.967
tors. eta vs tors. theta energy: -45.015
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -523.031361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.031361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.352455 (E_RNA)
where:
Base-Base interactions energy: -387.997
where: short stacking energy: -143.829
Base-Backbone interact. energy: -0.024
local terms energy: -135.331017
where:
bonds (distance) C4'-P energy: -26.275
bonds (distance) P-C4' energy: -25.643
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -16.513
tors. eta vs tors. theta energy: -40.634
Dist. restrs. and SS energy: 0.321 (S_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: 165
Temperature: 1.300000
Total energy: -523.282026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.282026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.176088 (E_RNA)
where:
Base-Base interactions energy: -379.993
where: short stacking energy: -145.693
Base-Backbone interact. energy: -0.019
local terms energy: -144.163807
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -43.406
Dist. restrs. and SS energy: 0.894 (S_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: 165
Temperature: 1.350000
Total energy: -512.616460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.616460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.848766 (E_RNA)
where:
Base-Base interactions energy: -383.713
where: short stacking energy: -148.768
Base-Backbone interact. energy: -0.061
local terms energy: -129.075387
where:
bonds (distance) C4'-P energy: -15.146
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -21.432
flat angles P-C4'-P energy: -18.901
tors. eta vs tors. theta energy: -43.692
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -597.375501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.375501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.449551 (E_RNA)
where:
Base-Base interactions energy: -432.026
where: short stacking energy: -176.794
Base-Backbone interact. energy: -0.002
local terms energy: -165.421812
where:
bonds (distance) C4'-P energy: -26.781
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -33.937
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -49.828
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: 2, replica: 7
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -582.613711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.613711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.749595 (E_RNA)
where:
Base-Base interactions energy: -422.985
where: short stacking energy: -167.067
Base-Backbone interact. energy: -0.075
local terms energy: -160.686133
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -49.590
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -574.764537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.764537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.031771 (E_RNA)
where:
Base-Base interactions energy: -421.063
where: short stacking energy: -162.205
Base-Backbone interact. energy: -0.005
local terms energy: -153.964332
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -22.263
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -23.123
tors. eta vs tors. theta energy: -51.368
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -556.761901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.761901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.947273 (E_RNA)
where:
Base-Base interactions energy: -402.395
where: short stacking energy: -155.805
Base-Backbone interact. energy: -0.638
local terms energy: -153.920337
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -25.552
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -23.463
tors. eta vs tors. theta energy: -45.389
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -533.999064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.999064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.319127 (E_RNA)
where:
Base-Base interactions energy: -398.703
where: short stacking energy: -151.319
Base-Backbone interact. energy: -0.124
local terms energy: -135.552419
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -21.598
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -41.441
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -546.320075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.320075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.763828 (E_RNA)
where:
Base-Base interactions energy: -390.215
where: short stacking energy: -148.723
Base-Backbone interact. energy: -0.074
local terms energy: -156.474369
where:
bonds (distance) C4'-P energy: -21.208
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -45.622
Dist. restrs. and SS energy: 0.444 (S_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: 166
Temperature: 1.200000
Total energy: -523.817511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.817511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.742798 (E_RNA)
where:
Base-Base interactions energy: -374.042
where: short stacking energy: -147.166
Base-Backbone interact. energy: -0.181
local terms energy: -150.519508
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -44.265
Dist. restrs. and SS energy: 0.925 (S_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: 166
Temperature: 1.250000
Total energy: -542.939448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.939448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.298316 (E_RNA)
where:
Base-Base interactions energy: -400.122
where: short stacking energy: -154.231
Base-Backbone interact. energy: -0.001
local terms energy: -143.175319
where:
bonds (distance) C4'-P energy: -23.448
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -47.105
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: 9, replica: 4
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -529.816841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.816841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.094714 (E_RNA)
where:
Base-Base interactions energy: -390.604
where: short stacking energy: -152.355
Base-Backbone interact. energy: -0.002
local terms energy: -139.488949
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -22.551
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -18.239
tors. eta vs tors. theta energy: -47.300
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: 10, replica: 8
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -507.404895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.404895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.615262 (E_RNA)
where:
Base-Base interactions energy: -374.399
where: short stacking energy: -134.679
Base-Backbone interact. energy: -0.569
local terms energy: -132.647678
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -26.043
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -40.486
Dist. restrs. and SS energy: 0.210 (S_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: 167
Temperature: 0.900000
Total energy: -590.149018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.149018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.279704 (E_RNA)
where:
Base-Base interactions energy: -423.886
where: short stacking energy: -168.417
Base-Backbone interact. energy: -0.000
local terms energy: -166.393308
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -30.697
flat angles C4'-P-C4' energy: -35.147
flat angles P-C4'-P energy: -24.077
tors. eta vs tors. theta energy: -47.989
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -583.346641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.346641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.692500 (E_RNA)
where:
Base-Base interactions energy: -416.738
where: short stacking energy: -166.767
Base-Backbone interact. energy: -0.043
local terms energy: -168.368152
where:
bonds (distance) C4'-P energy: -29.726
bonds (distance) P-C4' energy: -34.051
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -47.809
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -564.121400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.121400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.453926 (E_RNA)
where:
Base-Base interactions energy: -411.021
where: short stacking energy: -161.406
Base-Backbone interact. energy: -0.000
local terms energy: -153.432414
where:
bonds (distance) C4'-P energy: -22.593
bonds (distance) P-C4' energy: -26.769
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -23.566
tors. eta vs tors. theta energy: -47.401
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: 1
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -561.492153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.492153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.692226 (E_RNA)
where:
Base-Base interactions energy: -405.658
where: short stacking energy: -159.853
Base-Backbone interact. energy: -0.951
local terms energy: -155.083702
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -31.888
flat angles C4'-P-C4' energy: -32.939
flat angles P-C4'-P energy: -19.710
tors. eta vs tors. theta energy: -43.637
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: 5, replica: 5
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -513.714807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.714807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.043916 (E_RNA)
where:
Base-Base interactions energy: -379.043
where: short stacking energy: -138.151
Base-Backbone interact. energy: -0.305
local terms energy: -134.695731
where:
bonds (distance) C4'-P energy: -20.463
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -24.849
flat angles P-C4'-P energy: -24.280
tors. eta vs tors. theta energy: -36.522
Dist. restrs. and SS energy: 0.329 (S_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: 167
Temperature: 1.150000
Total energy: -549.707639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.707639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.805868 (E_RNA)
where:
Base-Base interactions energy: -402.051
where: short stacking energy: -157.736
Base-Backbone interact. energy: -0.289
local terms energy: -147.465303
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -24.654
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -46.803
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: 7, replica: 2
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -543.528963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.528963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.004432 (E_RNA)
where:
Base-Base interactions energy: -400.238
where: short stacking energy: -152.029
Base-Backbone interact. energy: -0.006
local terms energy: -143.761001
where:
bonds (distance) C4'-P energy: -16.084
bonds (distance) P-C4' energy: -28.671
flat angles C4'-P-C4' energy: -28.447
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -48.043
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -535.489047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.489047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.050916 (E_RNA)
where:
Base-Base interactions energy: -397.488
where: short stacking energy: -162.004
Base-Backbone interact. energy: -0.425
local terms energy: -138.138249
where:
bonds (distance) C4'-P energy: -21.150
bonds (distance) P-C4' energy: -24.350
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -18.208
tors. eta vs tors. theta energy: -44.111
Dist. restrs. and SS energy: 0.562 (S_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: 167
Temperature: 1.300000
Total energy: -521.731666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.731666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.950338 (E_RNA)
where:
Base-Base interactions energy: -374.262
where: short stacking energy: -140.156
Base-Backbone interact. energy: -0.004
local terms energy: -147.684817
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -27.458
flat angles P-C4'-P energy: -27.662
tors. eta vs tors. theta energy: -39.994
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -512.667153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.667153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.352164 (E_RNA)
where:
Base-Base interactions energy: -382.443
where: short stacking energy: -149.271
Base-Backbone interact. energy: -0.006
local terms energy: -130.902906
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -47.963
Dist. restrs. and SS energy: 0.685 (S_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: 168
Temperature: 0.900000
Total energy: -596.646680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.646680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.665701 (E_RNA)
where:
Base-Base interactions energy: -431.542
where: short stacking energy: -168.588
Base-Backbone interact. energy: -0.002
local terms energy: -165.121776
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -31.616
flat angles C4'-P-C4' energy: -34.492
flat angles P-C4'-P energy: -24.385
tors. eta vs tors. theta energy: -50.808
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: 168
Temperature: 0.950000
Total energy: -580.784083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.784083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.778190 (E_RNA)
where:
Base-Base interactions energy: -423.137
where: short stacking energy: -161.464
Base-Backbone interact. energy: -0.174
local terms energy: -158.467074
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -34.754
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -45.382
Dist. restrs. and SS energy: 0.994 (S_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: 168
Temperature: 1.000000
Total energy: -583.148263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.148263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.680037 (E_RNA)
where:
Base-Base interactions energy: -419.493
where: short stacking energy: -166.130
Base-Backbone interact. energy: -0.002
local terms energy: -166.003796
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -33.413
flat angles P-C4'-P energy: -26.537
tors. eta vs tors. theta energy: -49.937
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -565.826888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.826888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.985585 (E_RNA)
where:
Base-Base interactions energy: -407.729
where: short stacking energy: -157.355
Base-Backbone interact. energy: -0.001
local terms energy: -158.255116
where:
bonds (distance) C4'-P energy: -30.449
bonds (distance) P-C4' energy: -27.029
flat angles C4'-P-C4' energy: -33.139
flat angles P-C4'-P energy: -19.321
tors. eta vs tors. theta energy: -48.317
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: 5, replica: 3
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -552.509267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.509267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.163229 (E_RNA)
where:
Base-Base interactions energy: -404.934
where: short stacking energy: -156.788
Base-Backbone interact. energy: -0.065
local terms energy: -148.164399
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -17.879
tors. eta vs tors. theta energy: -45.427
Dist. restrs. and SS energy: 0.654 (S_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: 168
Temperature: 1.150000
Total energy: -530.187017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.187017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.753581 (E_RNA)
where:
Base-Base interactions energy: -396.307
where: short stacking energy: -152.671
Base-Backbone interact. energy: -0.015
local terms energy: -135.641932
where:
bonds (distance) C4'-P energy: -21.053
bonds (distance) P-C4' energy: -26.803
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -17.614
tors. eta vs tors. theta energy: -42.765
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -545.796828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.796828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.114396 (E_RNA)
where:
Base-Base interactions energy: -394.118
where: short stacking energy: -151.726
Base-Backbone interact. energy: 1.077
local terms energy: -153.073478
where:
bonds (distance) C4'-P energy: -25.295
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -32.302
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -44.751
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -553.764902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.764902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.225519 (E_RNA)
where:
Base-Base interactions energy: -412.715
where: short stacking energy: -161.494
Base-Backbone interact. energy: 0.298
local terms energy: -141.809430
where:
bonds (distance) C4'-P energy: -13.918
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -33.329
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -46.664
Dist. restrs. and SS energy: 0.461 (S_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: 168
Temperature: 1.300000
Total energy: -522.274590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.274590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.995723 (E_RNA)
where:
Base-Base interactions energy: -387.400
where: short stacking energy: -146.764
Base-Backbone interact. energy: -0.004
local terms energy: -135.592340
where:
bonds (distance) C4'-P energy: -20.092
bonds (distance) P-C4' energy: -24.699
flat angles C4'-P-C4' energy: -27.969
flat angles P-C4'-P energy: -21.543
tors. eta vs tors. theta energy: -41.289
Dist. restrs. and SS energy: 0.721 (S_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: 168
Temperature: 1.350000
Total energy: -523.642497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.642497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.581968 (E_RNA)
where:
Base-Base interactions energy: -391.475
where: short stacking energy: -163.134
Base-Backbone interact. energy: -0.452
local terms energy: -132.654296
where:
bonds (distance) C4'-P energy: -17.404
bonds (distance) P-C4' energy: -24.776
flat angles C4'-P-C4' energy: -25.833
flat angles P-C4'-P energy: -19.416
tors. eta vs tors. theta energy: -45.225
Dist. restrs. and SS energy: 0.939 (S_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: 169
Temperature: 0.900000
Total energy: -591.492001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.492001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.005715 (E_RNA)
where:
Base-Base interactions energy: -432.013
where: short stacking energy: -171.907
Base-Backbone interact. energy: -0.003
local terms energy: -159.989060
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -24.063
tors. eta vs tors. theta energy: -50.316
Dist. restrs. and SS energy: 0.514 (S_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: 169
Temperature: 0.950000
Total energy: -585.146355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.146355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.686283 (E_RNA)
where:
Base-Base interactions energy: -429.477
where: short stacking energy: -175.196
Base-Backbone interact. energy: -0.289
local terms energy: -155.919476
where:
bonds (distance) C4'-P energy: -25.052
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -49.133
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -580.459517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.459517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.564035 (E_RNA)
where:
Base-Base interactions energy: -421.515
where: short stacking energy: -162.625
Base-Backbone interact. energy: -0.042
local terms energy: -159.006422
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -33.383
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -46.553
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -575.606227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.606227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.968541 (E_RNA)
where:
Base-Base interactions energy: -412.911
where: short stacking energy: -159.025
Base-Backbone interact. energy: -0.025
local terms energy: -163.032734
where:
bonds (distance) C4'-P energy: -31.386
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -18.502
tors. eta vs tors. theta energy: -50.092
Dist. restrs. and SS energy: 0.362 (S_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: 169
Temperature: 1.100000
Total energy: -555.332477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.332477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.449864 (E_RNA)
where:
Base-Base interactions energy: -404.256
where: short stacking energy: -157.800
Base-Backbone interact. energy: -0.008
local terms energy: -151.186785
where:
bonds (distance) C4'-P energy: -18.530
bonds (distance) P-C4' energy: -26.850
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -25.145
tors. eta vs tors. theta energy: -48.117
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -547.924619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.924619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.083062 (E_RNA)
where:
Base-Base interactions energy: -409.693
where: short stacking energy: -158.156
Base-Backbone interact. energy: -0.003
local terms energy: -138.387854
where:
bonds (distance) C4'-P energy: -23.028
bonds (distance) P-C4' energy: -23.337
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -19.284
tors. eta vs tors. theta energy: -44.676
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -540.000746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.000746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.462991 (E_RNA)
where:
Base-Base interactions energy: -406.737
where: short stacking energy: -159.585
Base-Backbone interact. energy: -0.007
local terms energy: -133.719033
where:
bonds (distance) C4'-P energy: -23.138
bonds (distance) P-C4' energy: -17.008
flat angles C4'-P-C4' energy: -27.378
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -43.991
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -524.132494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.132494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.582162 (E_RNA)
where:
Base-Base interactions energy: -393.819
where: short stacking energy: -148.263
Base-Backbone interact. energy: -0.002
local terms energy: -130.761728
where:
bonds (distance) C4'-P energy: -13.259
bonds (distance) P-C4' energy: -26.808
flat angles C4'-P-C4' energy: -28.461
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -40.833
Dist. restrs. and SS energy: 0.450 (S_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: 169
Temperature: 1.300000
Total energy: -523.894574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.894574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.155738 (E_RNA)
where:
Base-Base interactions energy: -374.444
where: short stacking energy: -142.532
Base-Backbone interact. energy: -0.227
local terms energy: -149.550227
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -30.600
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -15.765
tors. eta vs tors. theta energy: -42.507
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -525.158636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.158636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.051866 (E_RNA)
where:
Base-Base interactions energy: -376.292
where: short stacking energy: -153.654
Base-Backbone interact. energy: -0.123
local terms energy: -149.636584
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -26.868
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -18.289
tors. eta vs tors. theta energy: -45.860
Dist. restrs. and SS energy: 0.893 (S_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: 170
Temperature: 0.900000
Total energy: -590.657549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.657549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.967593 (E_RNA)
where:
Base-Base interactions energy: -425.405
where: short stacking energy: -170.145
Base-Backbone interact. energy: -0.001
local terms energy: -165.561559
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -50.411
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -584.577990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.577990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.628973 (E_RNA)
where:
Base-Base interactions energy: -429.195
where: short stacking energy: -170.336
Base-Backbone interact. energy: -0.049
local terms energy: -155.384953
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -28.188
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -50.255
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -569.888043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.888043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.039217 (E_RNA)
where:
Base-Base interactions energy: -410.873
where: short stacking energy: -159.798
Base-Backbone interact. energy: -0.001
local terms energy: -159.164931
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -31.447
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -47.790
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: 4, replica: 10
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -562.579387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.579387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.856460 (E_RNA)
where:
Base-Base interactions energy: -406.919
where: short stacking energy: -159.718
Base-Backbone interact. energy: -0.001
local terms energy: -155.936163
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -32.732
flat angles P-C4'-P energy: -20.935
tors. eta vs tors. theta energy: -47.410
Dist. restrs. and SS energy: 0.277 (S_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: 170
Temperature: 1.100000
Total energy: -566.154713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.154713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.598020 (E_RNA)
where:
Base-Base interactions energy: -408.515
where: short stacking energy: -166.374
Base-Backbone interact. energy: -0.053
local terms energy: -158.030188
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -48.224
Dist. restrs. and SS energy: 0.443 (S_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: 170
Temperature: 1.150000
Total energy: -550.865406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.865406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.980236 (E_RNA)
where:
Base-Base interactions energy: -404.697
where: short stacking energy: -151.619
Base-Backbone interact. energy: -0.499
local terms energy: -145.784323
where:
bonds (distance) C4'-P energy: -21.394
bonds (distance) P-C4' energy: -28.004
flat angles C4'-P-C4' energy: -33.040
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -42.151
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: 7, replica: 5
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -558.059468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.059468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.396316 (E_RNA)
where:
Base-Base interactions energy: -400.467
where: short stacking energy: -156.334
Base-Backbone interact. energy: 0.604
local terms energy: -158.533804
where:
bonds (distance) C4'-P energy: -26.175
bonds (distance) P-C4' energy: -30.571
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -45.165
Dist. restrs. and SS energy: 0.337 (S_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: 170
Temperature: 1.250000
Total energy: -539.184690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.184690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.511206 (E_RNA)
where:
Base-Base interactions energy: -394.566
where: short stacking energy: -158.674
Base-Backbone interact. energy: 0.363
local terms energy: -145.308632
where:
bonds (distance) C4'-P energy: -21.625
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -27.716
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -46.191
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -516.051974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.051974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.292091 (E_RNA)
where:
Base-Base interactions energy: -381.595
where: short stacking energy: -142.507
Base-Backbone interact. energy: -0.313
local terms energy: -134.383186
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -20.393
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -42.561
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -522.508725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.508725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.778541 (E_RNA)
where:
Base-Base interactions energy: -388.596
where: short stacking energy: -153.191
Base-Backbone interact. energy: -0.010
local terms energy: -134.172561
where:
bonds (distance) C4'-P energy: -24.685
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -28.412
flat angles P-C4'-P energy: -16.468
tors. eta vs tors. theta energy: -43.520
Dist. restrs. and SS energy: 0.270 (S_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: 171
Temperature: 0.900000
Total energy: -584.835160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.835160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.174854 (E_RNA)
where:
Base-Base interactions energy: -421.201
where: short stacking energy: -167.265
Base-Backbone interact. energy: -0.017
local terms energy: -163.957014
where:
bonds (distance) C4'-P energy: -31.364
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 0.340 (S_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: 171
Temperature: 0.950000
Total energy: -585.908756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.908756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.025803 (E_RNA)
where:
Base-Base interactions energy: -429.626
where: short stacking energy: -162.301
Base-Backbone interact. energy: -0.055
local terms energy: -156.344699
where:
bonds (distance) C4'-P energy: -29.293
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -30.013
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -47.709
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: 3, replica: 9
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -580.050630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.050630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.411112 (E_RNA)
where:
Base-Base interactions energy: -418.615
where: short stacking energy: -166.054
Base-Backbone interact. energy: -0.218
local terms energy: -161.578301
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -31.989
flat angles C4'-P-C4' energy: -31.185
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -45.132
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -559.121835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.121835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.471526 (E_RNA)
where:
Base-Base interactions energy: -408.620
where: short stacking energy: -160.086
Base-Backbone interact. energy: 2.301
local terms energy: -153.153252
where:
bonds (distance) C4'-P energy: -28.645
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -27.507
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -45.299
Dist. restrs. and SS energy: 0.350 (S_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: 171
Temperature: 1.100000
Total energy: -554.802121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.802121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.894126 (E_RNA)
where:
Base-Base interactions energy: -403.002
where: short stacking energy: -155.646
Base-Backbone interact. energy: -0.270
local terms energy: -151.622585
where:
bonds (distance) C4'-P energy: -23.280
bonds (distance) P-C4' energy: -31.270
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -43.326
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -550.490015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.490015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.603806 (E_RNA)
where:
Base-Base interactions energy: -408.802
where: short stacking energy: -156.142
Base-Backbone interact. energy: -0.042
local terms energy: -142.208428
where:
bonds (distance) C4'-P energy: -24.895
bonds (distance) P-C4' energy: -19.405
flat angles C4'-P-C4' energy: -26.574
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -46.710
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -562.070144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.070144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.402317 (E_RNA)
where:
Base-Base interactions energy: -408.376
where: short stacking energy: -161.955
Base-Backbone interact. energy: 0.005
local terms energy: -154.031163
where:
bonds (distance) C4'-P energy: -19.007
bonds (distance) P-C4' energy: -30.068
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -26.462
tors. eta vs tors. theta energy: -47.855
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: 8, replica: 4
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -523.398591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.398591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.662437 (E_RNA)
where:
Base-Base interactions energy: -377.922
where: short stacking energy: -140.258
Base-Backbone interact. energy: -0.087
local terms energy: -145.654110
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -46.666
Dist. restrs. and SS energy: 0.264 (S_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: 171
Temperature: 1.300000
Total energy: -519.337492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.337492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.454817 (E_RNA)
where:
Base-Base interactions energy: -383.058
where: short stacking energy: -149.694
Base-Backbone interact. energy: -0.008
local terms energy: -137.388578
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -28.042
flat angles P-C4'-P energy: -21.104
tors. eta vs tors. theta energy: -43.958
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -515.259928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.259928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.385319 (E_RNA)
where:
Base-Base interactions energy: -393.383
where: short stacking energy: -142.651
Base-Backbone interact. energy: -0.171
local terms energy: -122.102031
where:
bonds (distance) C4'-P energy: -12.702
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -28.216
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -41.083
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -592.097791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.097791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.253902 (E_RNA)
where:
Base-Base interactions energy: -429.063
where: short stacking energy: -175.177
Base-Backbone interact. energy: -0.239
local terms energy: -164.156602
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -30.697
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -51.582
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -586.068251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.068251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.208330 (E_RNA)
where:
Base-Base interactions energy: -426.505
where: short stacking energy: -171.045
Base-Backbone interact. energy: -0.241
local terms energy: -159.703059
where:
bonds (distance) C4'-P energy: -17.281
bonds (distance) P-C4' energy: -34.243
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -49.549
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -564.334804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.334804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.901752 (E_RNA)
where:
Base-Base interactions energy: -415.794
where: short stacking energy: -163.749
Base-Backbone interact. energy: -0.246
local terms energy: -148.861672
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -23.856
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -46.260
Dist. restrs. and SS energy: 0.567 (S_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: 172
Temperature: 1.050000
Total energy: -569.490910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.490910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.638414 (E_RNA)
where:
Base-Base interactions energy: -417.915
where: short stacking energy: -165.754
Base-Backbone interact. energy: -0.001
local terms energy: -151.722280
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -25.019
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -46.870
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -547.338278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.338278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.554423 (E_RNA)
where:
Base-Base interactions energy: -398.796
where: short stacking energy: -152.238
Base-Backbone interact. energy: -0.042
local terms energy: -148.996825
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -31.530
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -40.224
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -542.791183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.791183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.845927 (E_RNA)
where:
Base-Base interactions energy: -394.603
where: short stacking energy: -155.282
Base-Backbone interact. energy: -0.003
local terms energy: -148.961904
where:
bonds (distance) C4'-P energy: -23.477
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -29.356
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -43.574
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -540.112192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.112192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.462013 (E_RNA)
where:
Base-Base interactions energy: -403.460
where: short stacking energy: -157.536
Base-Backbone interact. energy: -0.255
local terms energy: -136.746498
where:
bonds (distance) C4'-P energy: -21.678
bonds (distance) P-C4' energy: -23.073
flat angles C4'-P-C4' energy: -26.714
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -43.786
Dist. restrs. and SS energy: 0.350 (S_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: 172
Temperature: 1.250000
Total energy: -529.072421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.072421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.919843 (E_RNA)
where:
Base-Base interactions energy: -380.160
where: short stacking energy: -146.448
Base-Backbone interact. energy: -0.020
local terms energy: -149.740331
where:
bonds (distance) C4'-P energy: -25.627
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -32.657
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -43.329
Dist. restrs. and SS energy: 0.847 (S_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: 172
Temperature: 1.300000
Total energy: -521.243259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.243259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.675753 (E_RNA)
where:
Base-Base interactions energy: -386.229
where: short stacking energy: -146.960
Base-Backbone interact. energy: -0.919
local terms energy: -134.528189
where:
bonds (distance) C4'-P energy: -16.349
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -43.877
Dist. restrs. and SS energy: 0.432 (S_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: 172
Temperature: 1.350000
Total energy: -514.945119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.945119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.257195 (E_RNA)
where:
Base-Base interactions energy: -374.469
where: short stacking energy: -135.221
Base-Backbone interact. energy: -0.075
local terms energy: -140.985331
where:
bonds (distance) C4'-P energy: -22.567
bonds (distance) P-C4' energy: -25.682
flat angles C4'-P-C4' energy: -24.367
flat angles P-C4'-P energy: -24.287
tors. eta vs tors. theta energy: -44.083
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -600.148224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.148224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.285441 (E_RNA)
where:
Base-Base interactions energy: -430.867
where: short stacking energy: -174.857
Base-Backbone interact. energy: -0.000
local terms energy: -169.417845
where:
bonds (distance) C4'-P energy: -33.997
bonds (distance) P-C4' energy: -25.494
flat angles C4'-P-C4' energy: -34.396
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -50.288
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -588.747417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.747417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.964800 (E_RNA)
where:
Base-Base interactions energy: -428.130
where: short stacking energy: -173.109
Base-Backbone interact. energy: -0.149
local terms energy: -160.816622
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -35.786
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -49.252
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -568.101541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.101541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.514672 (E_RNA)
where:
Base-Base interactions energy: -417.603
where: short stacking energy: -166.438
Base-Backbone interact. energy: -0.011
local terms energy: -150.900691
where:
bonds (distance) C4'-P energy: -27.013
bonds (distance) P-C4' energy: -28.612
flat angles C4'-P-C4' energy: -27.272
flat angles P-C4'-P energy: -17.332
tors. eta vs tors. theta energy: -50.671
Dist. restrs. and SS energy: 0.413 (S_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: 173
Temperature: 1.050000
Total energy: -565.285558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.285558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.446035 (E_RNA)
where:
Base-Base interactions energy: -406.000
where: short stacking energy: -159.935
Base-Backbone interact. energy: -0.242
local terms energy: -159.204571
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -36.099
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -45.677
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: 5, replica: 9
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -565.294449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.294449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.553405 (E_RNA)
where:
Base-Base interactions energy: -408.108
where: short stacking energy: -162.724
Base-Backbone interact. energy: -0.416
local terms energy: -157.029082
where:
bonds (distance) C4'-P energy: -22.528
bonds (distance) P-C4' energy: -31.182
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -48.634
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -545.959547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.959547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.999548 (E_RNA)
where:
Base-Base interactions energy: -407.103
where: short stacking energy: -159.871
Base-Backbone interact. energy: -0.014
local terms energy: -138.882837
where:
bonds (distance) C4'-P energy: -14.704
bonds (distance) P-C4' energy: -24.072
flat angles C4'-P-C4' energy: -33.178
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -45.259
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -550.605840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.605840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.696538 (E_RNA)
where:
Base-Base interactions energy: -413.981
where: short stacking energy: -156.374
Base-Backbone interact. energy: -0.009
local terms energy: -137.896783
where:
bonds (distance) C4'-P energy: -25.160
bonds (distance) P-C4' energy: -16.510
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -19.050
tors. eta vs tors. theta energy: -46.971
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -534.549999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.549999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.959635 (E_RNA)
where:
Base-Base interactions energy: -402.501
where: short stacking energy: -160.014
Base-Backbone interact. energy: -0.001
local terms energy: -132.457757
where:
bonds (distance) C4'-P energy: -19.681
bonds (distance) P-C4' energy: -9.875
flat angles C4'-P-C4' energy: -36.053
flat angles P-C4'-P energy: -21.000
tors. eta vs tors. theta energy: -45.847
Dist. restrs. and SS energy: 0.410 (S_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: 173
Temperature: 1.300000
Total energy: -510.122691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.122691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.480297 (E_RNA)
where:
Base-Base interactions energy: -388.403
where: short stacking energy: -147.154
Base-Backbone interact. energy: -0.005
local terms energy: -123.072675
where:
bonds (distance) C4'-P energy: -17.239
bonds (distance) P-C4' energy: -20.399
flat angles C4'-P-C4' energy: -25.407
flat angles P-C4'-P energy: -17.903
tors. eta vs tors. theta energy: -42.125
Dist. restrs. and SS energy: 1.358 (S_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: 173
Temperature: 1.350000
Total energy: -527.040275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.040275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.754505 (E_RNA)
where:
Base-Base interactions energy: -399.400
where: short stacking energy: -158.940
Base-Backbone interact. energy: -0.008
local terms energy: -128.345953
where:
bonds (distance) C4'-P energy: -16.323
bonds (distance) P-C4' energy: -22.197
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -14.633
tors. eta vs tors. theta energy: -45.263
Dist. restrs. and SS energy: 0.714 (S_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: 174
Temperature: 0.900000
Total energy: -592.004178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.004178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.380112 (E_RNA)
where:
Base-Base interactions energy: -433.004
where: short stacking energy: -173.434
Base-Backbone interact. energy: -0.440
local terms energy: -158.936146
where:
bonds (distance) C4'-P energy: -26.449
bonds (distance) P-C4' energy: -29.886
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -47.464
Dist. restrs. and SS energy: 0.376 (S_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: 174
Temperature: 0.950000
Total energy: -582.386868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.386868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.500973 (E_RNA)
where:
Base-Base interactions energy: -426.769
where: short stacking energy: -171.512
Base-Backbone interact. energy: -0.280
local terms energy: -155.829069
where:
bonds (distance) C4'-P energy: -20.081
bonds (distance) P-C4' energy: -28.961
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -49.029
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -574.031585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.031585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.093337 (E_RNA)
where:
Base-Base interactions energy: -414.986
where: short stacking energy: -163.578
Base-Backbone interact. energy: -0.002
local terms energy: -159.908181
where:
bonds (distance) C4'-P energy: -27.748
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -47.930
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -566.610456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.610456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.173051 (E_RNA)
where:
Base-Base interactions energy: -412.976
where: short stacking energy: -169.287
Base-Backbone interact. energy: -0.002
local terms energy: -154.194945
where:
bonds (distance) C4'-P energy: -27.167
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -46.442
Dist. restrs. and SS energy: 0.563 (S_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: 174
Temperature: 1.100000
Total energy: -561.568736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.568736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.641482 (E_RNA)
where:
Base-Base interactions energy: -402.947
where: short stacking energy: -154.049
Base-Backbone interact. energy: -0.001
local terms energy: -158.693943
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -26.718
tors. eta vs tors. theta energy: -47.473
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -554.319558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.319558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.840954 (E_RNA)
where:
Base-Base interactions energy: -412.211
where: short stacking energy: -160.948
Base-Backbone interact. energy: -0.008
local terms energy: -142.622254
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -23.060
flat angles C4'-P-C4' energy: -24.929
flat angles P-C4'-P energy: -19.250
tors. eta vs tors. theta energy: -45.964
Dist. restrs. and SS energy: 0.521 (S_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: 174
Temperature: 1.200000
Total energy: -538.134623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.134623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.379746 (E_RNA)
where:
Base-Base interactions energy: -395.526
where: short stacking energy: -153.244
Base-Backbone interact. energy: -0.423
local terms energy: -142.430741
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -40.362
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: 8, replica: 3
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -535.303293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.303293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.597064 (E_RNA)
where:
Base-Base interactions energy: -392.433
where: short stacking energy: -148.836
Base-Backbone interact. energy: -1.368
local terms energy: -143.145832
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -28.044
flat angles C4'-P-C4' energy: -24.610
flat angles P-C4'-P energy: -20.458
tors. eta vs tors. theta energy: -44.852
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -538.271490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.271490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.451971 (E_RNA)
where:
Base-Base interactions energy: -403.991
where: short stacking energy: -154.228
Base-Backbone interact. energy: -0.017
local terms energy: -135.366754
where:
bonds (distance) C4'-P energy: -21.357
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -40.728
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -532.413773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.413773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.029355 (E_RNA)
where:
Base-Base interactions energy: -399.981
where: short stacking energy: -158.368
Base-Backbone interact. energy: -0.004
local terms energy: -133.241076
where:
bonds (distance) C4'-P energy: -17.209
bonds (distance) P-C4' energy: -22.670
flat angles C4'-P-C4' energy: -28.398
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -47.057
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -585.943801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.943801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.136915 (E_RNA)
where:
Base-Base interactions energy: -423.802
where: short stacking energy: -163.078
Base-Backbone interact. energy: -0.238
local terms energy: -162.096718
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -49.464
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: 2, replica: 10
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -585.679773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.679773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.066541 (E_RNA)
where:
Base-Base interactions energy: -423.261
where: short stacking energy: -170.286
Base-Backbone interact. energy: -0.002
local terms energy: -162.803581
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -32.073
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -50.273
Dist. restrs. and SS energy: 0.387 (S_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: 175
Temperature: 1.000000
Total energy: -575.137274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.137274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.519760 (E_RNA)
where:
Base-Base interactions energy: -415.291
where: short stacking energy: -166.558
Base-Backbone interact. energy: -0.001
local terms energy: -161.284186
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -563.640105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.640105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.130318 (E_RNA)
where:
Base-Base interactions energy: -411.679
where: short stacking energy: -154.657
Base-Backbone interact. energy: 0.392
local terms energy: -152.843171
where:
bonds (distance) C4'-P energy: -30.359
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -28.465
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -41.483
Dist. restrs. and SS energy: 0.490 (S_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: 175
Temperature: 1.100000
Total energy: -552.634373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.634373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.741534 (E_RNA)
where:
Base-Base interactions energy: -405.600
where: short stacking energy: -159.674
Base-Backbone interact. energy: -0.001
local terms energy: -147.140531
where:
bonds (distance) C4'-P energy: -23.147
bonds (distance) P-C4' energy: -25.085
flat angles C4'-P-C4' energy: -33.279
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -43.267
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: 9
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -541.735468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.735468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.090962 (E_RNA)
where:
Base-Base interactions energy: -400.382
where: short stacking energy: -153.087
Base-Backbone interact. energy: -0.003
local terms energy: -141.705334
where:
bonds (distance) C4'-P energy: -19.792
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -32.941
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -44.268
Dist. restrs. and SS energy: 0.355 (S_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: 175
Temperature: 1.200000
Total energy: -545.903058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.903058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.045349 (E_RNA)
where:
Base-Base interactions energy: -407.083
where: short stacking energy: -159.964
Base-Backbone interact. energy: -0.024
local terms energy: -138.938427
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -22.615
flat angles C4'-P-C4' energy: -26.025
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -46.498
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -540.253258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.253258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.717713 (E_RNA)
where:
Base-Base interactions energy: -395.370
where: short stacking energy: -160.778
Base-Backbone interact. energy: -0.009
local terms energy: -145.338101
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -21.651
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -18.013
tors. eta vs tors. theta energy: -49.905
Dist. restrs. and SS energy: 0.464 (S_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: 175
Temperature: 1.300000
Total energy: -527.685116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.685116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.801918 (E_RNA)
where:
Base-Base interactions energy: -396.767
where: short stacking energy: -154.404
Base-Backbone interact. energy: -0.005
local terms energy: -131.029590
where:
bonds (distance) C4'-P energy: -18.418
bonds (distance) P-C4' energy: -17.603
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -45.869
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -519.945728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.945728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.526579 (E_RNA)
where:
Base-Base interactions energy: -385.537
where: short stacking energy: -145.028
Base-Backbone interact. energy: -0.001
local terms energy: -134.988513
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -29.573
flat angles C4'-P-C4' energy: -19.632
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -42.966
Dist. restrs. and SS energy: 0.581 (S_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: 176
Temperature: 0.900000
Total energy: -592.426522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.426522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.663290 (E_RNA)
where:
Base-Base interactions energy: -423.891
where: short stacking energy: -167.294
Base-Backbone interact. energy: -0.008
local terms energy: -168.763895
where:
bonds (distance) C4'-P energy: -30.810
bonds (distance) P-C4' energy: -32.263
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -49.841
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: 2, replica: 10
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -579.090189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.090189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.597507 (E_RNA)
where:
Base-Base interactions energy: -414.996
where: short stacking energy: -162.244
Base-Backbone interact. energy: -0.006
local terms energy: -164.595578
where:
bonds (distance) C4'-P energy: -28.875
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -35.709
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -51.667
Dist. restrs. and SS energy: 0.507 (S_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: 176
Temperature: 1.000000
Total energy: -563.864959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.864959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.959959 (E_RNA)
where:
Base-Base interactions energy: -405.501
where: short stacking energy: -151.566
Base-Backbone interact. energy: -0.019
local terms energy: -158.439477
where:
bonds (distance) C4'-P energy: -25.910
bonds (distance) P-C4' energy: -22.643
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -28.847
tors. eta vs tors. theta energy: -47.492
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: 4, replica: 2
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -562.323128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.323128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.452765 (E_RNA)
where:
Base-Base interactions energy: -400.225
where: short stacking energy: -149.393
Base-Backbone interact. energy: -0.006
local terms energy: -162.221847
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -26.421
tors. eta vs tors. theta energy: -45.265
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -550.203562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.203562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.519695 (E_RNA)
where:
Base-Base interactions energy: -403.357
where: short stacking energy: -160.689
Base-Backbone interact. energy: -0.022
local terms energy: -147.140594
where:
bonds (distance) C4'-P energy: -26.086
bonds (distance) P-C4' energy: -21.422
flat angles C4'-P-C4' energy: -32.891
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -45.855
Dist. restrs. and SS energy: 0.316 (S_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: 176
Temperature: 1.150000
Total energy: -536.256164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.256164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.600621 (E_RNA)
where:
Base-Base interactions energy: -389.081
where: short stacking energy: -145.485
Base-Backbone interact. energy: -0.017
local terms energy: -147.502277
where:
bonds (distance) C4'-P energy: -21.723
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -43.969
Dist. restrs. and SS energy: 0.344 (S_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: 176
Temperature: 1.200000
Total energy: -545.036877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.036877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.692203 (E_RNA)
where:
Base-Base interactions energy: -394.618
where: short stacking energy: -150.561
Base-Backbone interact. energy: -0.298
local terms energy: -153.006129
where:
bonds (distance) C4'-P energy: -26.471
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -32.030
flat angles P-C4'-P energy: -16.556
tors. eta vs tors. theta energy: -47.412
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -534.620545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.620545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.748340 (E_RNA)
where:
Base-Base interactions energy: -401.946
where: short stacking energy: -149.492
Base-Backbone interact. energy: -0.047
local terms energy: -132.756091
where:
bonds (distance) C4'-P energy: -28.752
bonds (distance) P-C4' energy: -22.659
flat angles C4'-P-C4' energy: -27.130
flat angles P-C4'-P energy: -13.917
tors. eta vs tors. theta energy: -40.298
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -528.391835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.391835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.634123 (E_RNA)
where:
Base-Base interactions energy: -386.396
where: short stacking energy: -152.697
Base-Backbone interact. energy: -0.285
local terms energy: -141.953647
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -23.192
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -18.720
tors. eta vs tors. theta energy: -45.739
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: 10, replica: 8
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -532.279026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.279026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.545244 (E_RNA)
where:
Base-Base interactions energy: -387.693
where: short stacking energy: -151.987
Base-Backbone interact. energy: 0.439
local terms energy: -145.291243
where:
bonds (distance) C4'-P energy: -23.990
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -31.271
flat angles P-C4'-P energy: -18.726
tors. eta vs tors. theta energy: -43.524
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: 1, replica: 1
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -582.147118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.147118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.391219 (E_RNA)
where:
Base-Base interactions energy: -422.804
where: short stacking energy: -166.428
Base-Backbone interact. energy: -0.059
local terms energy: -159.527683
where:
bonds (distance) C4'-P energy: -25.014
bonds (distance) P-C4' energy: -33.254
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -48.341
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -579.326101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.326101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.761498 (E_RNA)
where:
Base-Base interactions energy: -421.779
where: short stacking energy: -163.234
Base-Backbone interact. energy: -0.043
local terms energy: -157.940125
where:
bonds (distance) C4'-P energy: -30.254
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -22.381
tors. eta vs tors. theta energy: -47.671
Dist. restrs. and SS energy: 0.435 (S_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: 177
Temperature: 1.000000
Total energy: -579.541597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.541597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.820136 (E_RNA)
where:
Base-Base interactions energy: -418.777
where: short stacking energy: -168.194
Base-Backbone interact. energy: -0.001
local terms energy: -161.042206
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -35.038
flat angles P-C4'-P energy: -23.643
tors. eta vs tors. theta energy: -46.841
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: 4, replica: 5
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -565.837300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.837300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.291586 (E_RNA)
where:
Base-Base interactions energy: -411.680
where: short stacking energy: -160.059
Base-Backbone interact. energy: -0.123
local terms energy: -154.602214
where:
bonds (distance) C4'-P energy: -22.089
bonds (distance) P-C4' energy: -26.666
flat angles C4'-P-C4' energy: -35.268
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -45.906
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -542.534182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.534182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.649058 (E_RNA)
where:
Base-Base interactions energy: -402.955
where: short stacking energy: -150.732
Base-Backbone interact. energy: -0.002
local terms energy: -139.710123
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -26.696
flat angles P-C4'-P energy: -18.183
tors. eta vs tors. theta energy: -42.441
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -551.392248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.392248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.578592 (E_RNA)
where:
Base-Base interactions energy: -393.539
where: short stacking energy: -154.366
Base-Backbone interact. energy: -0.006
local terms energy: -158.393706
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -26.404
tors. eta vs tors. theta energy: -48.952
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -524.116290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.116290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.540558 (E_RNA)
where:
Base-Base interactions energy: -386.192
where: short stacking energy: -147.556
Base-Backbone interact. energy: -0.043
local terms energy: -138.304846
where:
bonds (distance) C4'-P energy: -20.518
bonds (distance) P-C4' energy: -27.259
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -18.732
tors. eta vs tors. theta energy: -44.022
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -537.812755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.812755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.324451 (E_RNA)
where:
Base-Base interactions energy: -396.431
where: short stacking energy: -160.088
Base-Backbone interact. energy: -0.003
local terms energy: -141.889923
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -15.745
flat angles C4'-P-C4' energy: -31.312
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -45.240
Dist. restrs. and SS energy: 0.512 (S_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: 177
Temperature: 1.300000
Total energy: -526.186251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.186251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.537572 (E_RNA)
where:
Base-Base interactions energy: -386.072
where: short stacking energy: -144.892
Base-Backbone interact. energy: -0.003
local terms energy: -140.461943
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -17.918
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -19.374
tors. eta vs tors. theta energy: -49.061
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: 10, replica: 8
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -525.365233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.365233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.821107 (E_RNA)
where:
Base-Base interactions energy: -383.289
where: short stacking energy: -152.782
Base-Backbone interact. energy: -0.009
local terms energy: -142.522581
where:
bonds (distance) C4'-P energy: -30.984
bonds (distance) P-C4' energy: -16.931
flat angles C4'-P-C4' energy: -25.899
flat angles P-C4'-P energy: -21.594
tors. eta vs tors. theta energy: -47.114
Dist. restrs. and SS energy: 0.456 (S_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: 178
Temperature: 0.900000
Total energy: -589.372512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.372512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.669898 (E_RNA)
where:
Base-Base interactions energy: -422.140
where: short stacking energy: -168.958
Base-Backbone interact. energy: -0.444
local terms energy: -167.085839
where:
bonds (distance) C4'-P energy: -29.457
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -49.336
Dist. restrs. and SS energy: 0.297 (S_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: 178
Temperature: 0.950000
Total energy: -576.167840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.167840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.611848 (E_RNA)
where:
Base-Base interactions energy: -417.752
where: short stacking energy: -162.720
Base-Backbone interact. energy: -0.126
local terms energy: -158.916148
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -48.016
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -559.922860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.922860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.255838 (E_RNA)
where:
Base-Base interactions energy: -411.594
where: short stacking energy: -161.653
Base-Backbone interact. energy: -0.002
local terms energy: -149.760961
where:
bonds (distance) C4'-P energy: -27.037
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -31.699
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -46.219
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -572.837648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.837648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.373210 (E_RNA)
where:
Base-Base interactions energy: -408.825
where: short stacking energy: -163.321
Base-Backbone interact. energy: -0.062
local terms energy: -164.485336
where:
bonds (distance) C4'-P energy: -30.242
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -26.088
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 0.536 (S_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: 178
Temperature: 1.100000
Total energy: -558.193677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.193677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.380576 (E_RNA)
where:
Base-Base interactions energy: -414.835
where: short stacking energy: -167.038
Base-Backbone interact. energy: -0.000
local terms energy: -143.545086
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -14.970
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -47.223
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -534.691074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.691074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.089311 (E_RNA)
where:
Base-Base interactions energy: -393.750
where: short stacking energy: -152.107
Base-Backbone interact. energy: -0.043
local terms energy: -141.295946
where:
bonds (distance) C4'-P energy: -22.930
bonds (distance) P-C4' energy: -22.716
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -45.384
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -545.220138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.220138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.563226 (E_RNA)
where:
Base-Base interactions energy: -404.251
where: short stacking energy: -158.945
Base-Backbone interact. energy: -0.003
local terms energy: -141.309408
where:
bonds (distance) C4'-P energy: -16.089
bonds (distance) P-C4' energy: -29.245
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -45.760
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -520.131496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.131496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.495455 (E_RNA)
where:
Base-Base interactions energy: -385.742
where: short stacking energy: -147.729
Base-Backbone interact. energy: -0.654
local terms energy: -134.099230
where:
bonds (distance) C4'-P energy: -20.621
bonds (distance) P-C4' energy: -25.167
flat angles C4'-P-C4' energy: -27.184
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -42.139
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -527.951100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.951100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.768532 (E_RNA)
where:
Base-Base interactions energy: -377.118
where: short stacking energy: -143.367
Base-Backbone interact. energy: -0.002
local terms energy: -151.649136
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -43.059
Dist. restrs. and SS energy: 0.817 (S_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: 178
Temperature: 1.350000
Total energy: -456.325576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.325576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.143955 (E_RNA)
where:
Base-Base interactions energy: -330.358
where: short stacking energy: -128.948
Base-Backbone interact. energy: -0.013
local terms energy: -131.772886
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -25.422
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -31.897
Dist. restrs. and SS energy: 5.818 (S_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: 179
Temperature: 0.900000
Total energy: -580.639438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.639438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.887620 (E_RNA)
where:
Base-Base interactions energy: -421.320
where: short stacking energy: -168.730
Base-Backbone interact. energy: -0.001
local terms energy: -159.566716
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -32.016
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -25.752
tors. eta vs tors. theta energy: -44.381
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -567.008786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.008786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.448714 (E_RNA)
where:
Base-Base interactions energy: -415.043
where: short stacking energy: -160.541
Base-Backbone interact. energy: -0.061
local terms energy: -152.344281
where:
bonds (distance) C4'-P energy: -25.248
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -25.105
tors. eta vs tors. theta energy: -46.005
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -567.105188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.105188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.220681 (E_RNA)
where:
Base-Base interactions energy: -411.759
where: short stacking energy: -159.327
Base-Backbone interact. energy: -0.042
local terms energy: -155.419444
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -32.651
flat angles C4'-P-C4' energy: -31.203
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -44.868
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -576.169751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.169751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.397558 (E_RNA)
where:
Base-Base interactions energy: -415.948
where: short stacking energy: -162.369
Base-Backbone interact. energy: -0.122
local terms energy: -160.327300
where:
bonds (distance) C4'-P energy: -31.710
bonds (distance) P-C4' energy: -23.175
flat angles C4'-P-C4' energy: -33.080
flat angles P-C4'-P energy: -23.566
tors. eta vs tors. theta energy: -48.796
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -549.515866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.515866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.605119 (E_RNA)
where:
Base-Base interactions energy: -400.293
where: short stacking energy: -152.572
Base-Backbone interact. energy: -0.010
local terms energy: -149.724410
where:
bonds (distance) C4'-P energy: -21.553
bonds (distance) P-C4' energy: -25.385
flat angles C4'-P-C4' energy: -33.690
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -46.728
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -555.957467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.957467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.023858 (E_RNA)
where:
Base-Base interactions energy: -409.392
where: short stacking energy: -159.847
Base-Backbone interact. energy: -0.024
local terms energy: -146.607356
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -19.419
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -47.283
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -544.653164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.653164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.837818 (E_RNA)
where:
Base-Base interactions energy: -398.897
where: short stacking energy: -158.239
Base-Backbone interact. energy: -0.002
local terms energy: -146.241219
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -44.450
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -526.740967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.740967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.189873 (E_RNA)
where:
Base-Base interactions energy: -391.635
where: short stacking energy: -153.313
Base-Backbone interact. energy: -0.016
local terms energy: -135.538899
where:
bonds (distance) C4'-P energy: -21.043
bonds (distance) P-C4' energy: -22.522
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -43.309
Dist. restrs. and SS energy: 0.449 (S_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: 179
Temperature: 1.300000
Total energy: -514.334197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.334197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.495059 (E_RNA)
where:
Base-Base interactions energy: -389.216
where: short stacking energy: -148.558
Base-Backbone interact. energy: -0.003
local terms energy: -125.276425
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -8.320
flat angles C4'-P-C4' energy: -30.574
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -42.131
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -482.398142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.398142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.560466 (E_RNA)
where:
Base-Base interactions energy: -369.226
where: short stacking energy: -132.791
Base-Backbone interact. energy: -0.535
local terms energy: -115.798504
where:
bonds (distance) C4'-P energy: -26.246
bonds (distance) P-C4' energy: -16.491
flat angles C4'-P-C4' energy: -21.746
flat angles P-C4'-P energy: -11.532
tors. eta vs tors. theta energy: -39.784
Dist. restrs. and SS energy: 3.162 (S_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: 180
Temperature: 0.900000
Total energy: -571.056662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.056662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.325191 (E_RNA)
where:
Base-Base interactions energy: -415.261
where: short stacking energy: -155.345
Base-Backbone interact. energy: -0.154
local terms energy: -155.911000
where:
bonds (distance) C4'-P energy: -28.021
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -43.785
Dist. restrs. and SS energy: 0.269 (S_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: 180
Temperature: 0.950000
Total energy: -580.956942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.956942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.215992 (E_RNA)
where:
Base-Base interactions energy: -424.329
where: short stacking energy: -168.135
Base-Backbone interact. energy: -0.137
local terms energy: -156.750455
where:
bonds (distance) C4'-P energy: -28.707
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -21.043
tors. eta vs tors. theta energy: -44.332
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -567.395078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.395078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.609873 (E_RNA)
where:
Base-Base interactions energy: -419.932
where: short stacking energy: -163.796
Base-Backbone interact. energy: -0.005
local terms energy: -147.673194
where:
bonds (distance) C4'-P energy: -20.349
bonds (distance) P-C4' energy: -21.177
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -48.508
Dist. restrs. and SS energy: 0.215 (S_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: 180
Temperature: 1.050000
Total energy: -567.834815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.834815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.927786 (E_RNA)
where:
Base-Base interactions energy: -414.346
where: short stacking energy: -165.057
Base-Backbone interact. energy: -0.041
local terms energy: -153.540193
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -29.034
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -19.758
tors. eta vs tors. theta energy: -50.101
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: 6
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -564.154035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.154035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.180248 (E_RNA)
where:
Base-Base interactions energy: -412.593
where: short stacking energy: -162.370
Base-Backbone interact. energy: -0.110
local terms energy: -151.596381
where:
bonds (distance) C4'-P energy: -25.245
bonds (distance) P-C4' energy: -24.622
flat angles C4'-P-C4' energy: -32.409
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -47.998
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -550.768238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.768238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.930254 (E_RNA)
where:
Base-Base interactions energy: -405.151
where: short stacking energy: -158.278
Base-Backbone interact. energy: -0.081
local terms energy: -145.698692
where:
bonds (distance) C4'-P energy: -17.364
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -532.071441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.071441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.261926 (E_RNA)
where:
Base-Base interactions energy: -391.642
where: short stacking energy: -150.373
Base-Backbone interact. energy: -0.005
local terms energy: -140.615048
where:
bonds (distance) C4'-P energy: -26.999
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -27.599
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -43.168
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -528.391617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.391617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.599288 (E_RNA)
where:
Base-Base interactions energy: -385.842
where: short stacking energy: -144.155
Base-Backbone interact. energy: -0.004
local terms energy: -142.753451
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -27.847
flat angles P-C4'-P energy: -22.306
tors. eta vs tors. theta energy: -39.253
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -526.278832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.278832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.003384 (E_RNA)
where:
Base-Base interactions energy: -392.694
where: short stacking energy: -153.852
Base-Backbone interact. energy: -0.006
local terms energy: -134.303316
where:
bonds (distance) C4'-P energy: -11.965
bonds (distance) P-C4' energy: -26.439
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -17.789
tors. eta vs tors. theta energy: -47.546
Dist. restrs. and SS energy: 0.725 (S_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: 180
Temperature: 1.350000
Total energy: -454.373443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.373443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.290374 (E_RNA)
where:
Base-Base interactions energy: -337.611
where: short stacking energy: -123.129
Base-Backbone interact. energy: -0.810
local terms energy: -118.869368
where:
bonds (distance) C4'-P energy: -24.483
bonds (distance) P-C4' energy: -22.491
flat angles C4'-P-C4' energy: -20.073
flat angles P-C4'-P energy: -18.207
tors. eta vs tors. theta energy: -33.616
Dist. restrs. and SS energy: 2.917 (S_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: 181
Temperature: 0.900000
Total energy: -593.755149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.755149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.773056 (E_RNA)
where:
Base-Base interactions energy: -426.181
where: short stacking energy: -171.396
Base-Backbone interact. energy: -0.008
local terms energy: -167.584200
where:
bonds (distance) C4'-P energy: -30.528
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -33.199
flat angles P-C4'-P energy: -24.707
tors. eta vs tors. theta energy: -51.599
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: 1
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -578.114700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.114700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.320142 (E_RNA)
where:
Base-Base interactions energy: -420.684
where: short stacking energy: -167.523
Base-Backbone interact. energy: -0.040
local terms energy: -157.595342
where:
bonds (distance) C4'-P energy: -28.577
bonds (distance) P-C4' energy: -28.734
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -48.594
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -564.316469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.316469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.536372 (E_RNA)
where:
Base-Base interactions energy: -411.604
where: short stacking energy: -161.635
Base-Backbone interact. energy: 0.031
local terms energy: -152.962971
where:
bonds (distance) C4'-P energy: -23.957
bonds (distance) P-C4' energy: -26.553
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -46.845
Dist. restrs. and SS energy: 0.220 (S_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: 181
Temperature: 1.050000
Total energy: -556.795090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.795090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.133631 (E_RNA)
where:
Base-Base interactions energy: -414.305
where: short stacking energy: -163.262
Base-Backbone interact. energy: -0.022
local terms energy: -142.806253
where:
bonds (distance) C4'-P energy: -18.983
bonds (distance) P-C4' energy: -30.046
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -43.737
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: 5, replica: 10
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -566.251587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.251587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.479030 (E_RNA)
where:
Base-Base interactions energy: -407.201
where: short stacking energy: -155.709
Base-Backbone interact. energy: -0.239
local terms energy: -159.038892
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -24.877
flat angles C4'-P-C4' energy: -35.673
flat angles P-C4'-P energy: -23.887
tors. eta vs tors. theta energy: -49.734
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: 3
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -553.878302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.878302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.140516 (E_RNA)
where:
Base-Base interactions energy: -397.145
where: short stacking energy: -148.331
Base-Backbone interact. energy: -0.206
local terms energy: -156.789697
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -32.302
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -44.160
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -548.163593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.163593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.757284 (E_RNA)
where:
Base-Base interactions energy: -394.675
where: short stacking energy: -159.460
Base-Backbone interact. energy: -0.023
local terms energy: -154.058922
where:
bonds (distance) C4'-P energy: -24.920
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -30.593
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -46.586
Dist. restrs. and SS energy: 0.594 (S_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: 181
Temperature: 1.250000
Total energy: -542.339835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.339835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.949848 (E_RNA)
where:
Base-Base interactions energy: -396.134
where: short stacking energy: -156.938
Base-Backbone interact. energy: -0.020
local terms energy: -146.796165
where:
bonds (distance) C4'-P energy: -19.692
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -27.168
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -47.139
Dist. restrs. and SS energy: 0.610 (S_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: 181
Temperature: 1.300000
Total energy: -522.692617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.692617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.110081 (E_RNA)
where:
Base-Base interactions energy: -379.172
where: short stacking energy: -147.935
Base-Backbone interact. energy: -0.021
local terms energy: -144.338669
where:
bonds (distance) C4'-P energy: -24.878
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -15.517
tors. eta vs tors. theta energy: -46.111
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -482.665728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.665728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.979050 (E_RNA)
where:
Base-Base interactions energy: -356.565
where: short stacking energy: -137.201
Base-Backbone interact. energy: -0.003
local terms energy: -127.410259
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -23.098
flat angles C4'-P-C4' energy: -24.000
flat angles P-C4'-P energy: -19.668
tors. eta vs tors. theta energy: -39.165
Dist. restrs. and SS energy: 1.313 (S_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: 182
Temperature: 0.900000
Total energy: -587.821912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.821912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.032634 (E_RNA)
where:
Base-Base interactions energy: -421.414
where: short stacking energy: -158.655
Base-Backbone interact. energy: 0.582
local terms energy: -167.430497
where:
bonds (distance) C4'-P energy: -21.759
bonds (distance) P-C4' energy: -32.983
flat angles C4'-P-C4' energy: -35.035
flat angles P-C4'-P energy: -26.681
tors. eta vs tors. theta energy: -50.973
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -574.989275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.989275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.200537 (E_RNA)
where:
Base-Base interactions energy: -418.156
where: short stacking energy: -166.109
Base-Backbone interact. energy: -0.204
local terms energy: -156.840536
where:
bonds (distance) C4'-P energy: -23.673
bonds (distance) P-C4' energy: -31.960
flat angles C4'-P-C4' energy: -31.681
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -47.089
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -562.114939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.114939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.538229 (E_RNA)
where:
Base-Base interactions energy: -413.904
where: short stacking energy: -161.439
Base-Backbone interact. energy: 3.422
local terms energy: -152.056011
where:
bonds (distance) C4'-P energy: -24.602
bonds (distance) P-C4' energy: -31.494
flat angles C4'-P-C4' energy: -29.786
flat angles P-C4'-P energy: -20.094
tors. eta vs tors. theta energy: -46.080
Dist. restrs. and SS energy: 0.423 (S_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: 182
Temperature: 1.050000
Total energy: -570.432329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.432329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.716386 (E_RNA)
where:
Base-Base interactions energy: -418.657
where: short stacking energy: -166.305
Base-Backbone interact. energy: -0.005
local terms energy: -152.053705
where:
bonds (distance) C4'-P energy: -24.523
bonds (distance) P-C4' energy: -24.118
flat angles C4'-P-C4' energy: -33.453
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -46.584
Dist. restrs. and SS energy: 0.284 (S_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: 182
Temperature: 1.100000
Total energy: -557.164280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.164280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.397949 (E_RNA)
where:
Base-Base interactions energy: -411.673
where: short stacking energy: -159.123
Base-Backbone interact. energy: -0.013
local terms energy: -145.712672
where:
bonds (distance) C4'-P energy: -23.065
bonds (distance) P-C4' energy: -25.348
flat angles C4'-P-C4' energy: -29.332
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -48.324
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -547.339375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.339375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.915926 (E_RNA)
where:
Base-Base interactions energy: -399.702
where: short stacking energy: -149.800
Base-Backbone interact. energy: -0.635
local terms energy: -147.579238
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -23.842
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -48.508
Dist. restrs. and SS energy: 0.577 (S_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: 182
Temperature: 1.200000
Total energy: -536.744586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.744586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.370124 (E_RNA)
where:
Base-Base interactions energy: -393.407
where: short stacking energy: -154.242
Base-Backbone interact. energy: -0.112
local terms energy: -143.851106
where:
bonds (distance) C4'-P energy: -23.809
bonds (distance) P-C4' energy: -23.697
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -46.387
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -538.532860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.532860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.025577 (E_RNA)
where:
Base-Base interactions energy: -410.806
where: short stacking energy: -164.211
Base-Backbone interact. energy: -0.001
local terms energy: -128.219433
where:
bonds (distance) C4'-P energy: -18.166
bonds (distance) P-C4' energy: -24.650
flat angles C4'-P-C4' energy: -25.329
flat angles P-C4'-P energy: -14.414
tors. eta vs tors. theta energy: -45.660
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -524.705084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.705084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.017987 (E_RNA)
where:
Base-Base interactions energy: -393.195
where: short stacking energy: -153.419
Base-Backbone interact. energy: -0.005
local terms energy: -131.817773
where:
bonds (distance) C4'-P energy: -29.200
bonds (distance) P-C4' energy: -24.878
flat angles C4'-P-C4' energy: -15.507
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -41.624
Dist. restrs. and SS energy: 0.313 (S_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: 182
Temperature: 1.350000
Total energy: -504.420963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.420963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.826535 (E_RNA)
where:
Base-Base interactions energy: -376.772
where: short stacking energy: -139.010
Base-Backbone interact. energy: -0.034
local terms energy: -128.021295
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -13.447
flat angles C4'-P-C4' energy: -24.599
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -41.349
Dist. restrs. and SS energy: 0.406 (S_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: 183
Temperature: 0.900000
Total energy: -583.877257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.877257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.050489 (E_RNA)
where:
Base-Base interactions energy: -421.442
where: short stacking energy: -166.602
Base-Backbone interact. energy: -0.021
local terms energy: -162.586701
where:
bonds (distance) C4'-P energy: -29.228
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -25.510
tors. eta vs tors. theta energy: -47.625
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: 2, replica: 1
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -578.266613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.266613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.440230 (E_RNA)
where:
Base-Base interactions energy: -420.626
where: short stacking energy: -167.533
Base-Backbone interact. energy: -0.009
local terms energy: -157.805129
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -31.122
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -18.103
tors. eta vs tors. theta energy: -49.225
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: 3, replica: 6
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -562.826386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.826386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.048795 (E_RNA)
where:
Base-Base interactions energy: -412.452
where: short stacking energy: -158.590
Base-Backbone interact. energy: 0.319
local terms energy: -150.915140
where:
bonds (distance) C4'-P energy: -22.239
bonds (distance) P-C4' energy: -23.201
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -26.534
tors. eta vs tors. theta energy: -47.206
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: 4, replica: 7
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -560.632977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.632977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.155493 (E_RNA)
where:
Base-Base interactions energy: -402.039
where: short stacking energy: -159.199
Base-Backbone interact. energy: -0.019
local terms energy: -159.097493
where:
bonds (distance) C4'-P energy: -28.196
bonds (distance) P-C4' energy: -30.746
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -24.700
tors. eta vs tors. theta energy: -46.982
Dist. restrs. and SS energy: 0.523 (S_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: 183
Temperature: 1.100000
Total energy: -559.374653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.374653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.528651 (E_RNA)
where:
Base-Base interactions energy: -409.408
where: short stacking energy: -162.909
Base-Backbone interact. energy: -0.001
local terms energy: -150.118940
where:
bonds (distance) C4'-P energy: -27.630
bonds (distance) P-C4' energy: -20.637
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -44.980
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: 6, replica: 4
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -554.396828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.396828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.694973 (E_RNA)
where:
Base-Base interactions energy: -402.327
where: short stacking energy: -164.112
Base-Backbone interact. energy: -0.004
local terms energy: -152.363674
where:
bonds (distance) C4'-P energy: -30.225
bonds (distance) P-C4' energy: -26.531
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -44.907
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -542.143928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.143928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.393823 (E_RNA)
where:
Base-Base interactions energy: -386.121
where: short stacking energy: -146.098
Base-Backbone interact. energy: -0.583
local terms energy: -155.689300
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -29.227
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -21.425
tors. eta vs tors. theta energy: -44.149
Dist. restrs. and SS energy: 0.250 (S_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: 183
Temperature: 1.250000
Total energy: -529.909983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.909983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.109088 (E_RNA)
where:
Base-Base interactions energy: -382.907
where: short stacking energy: -146.549
Base-Backbone interact. energy: -0.025
local terms energy: -147.177004
where:
bonds (distance) C4'-P energy: -32.087
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -14.574
tors. eta vs tors. theta energy: -42.407
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: 9, replica: 9
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -517.990353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.990353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.451486 (E_RNA)
where:
Base-Base interactions energy: -383.710
where: short stacking energy: -146.169
Base-Backbone interact. energy: -0.041
local terms energy: -134.700468
where:
bonds (distance) C4'-P energy: -22.639
bonds (distance) P-C4' energy: -27.112
flat angles C4'-P-C4' energy: -25.547
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -46.766
Dist. restrs. and SS energy: 0.461 (S_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: 183
Temperature: 1.350000
Total energy: -515.756602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.756602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.132505 (E_RNA)
where:
Base-Base interactions energy: -376.470
where: short stacking energy: -135.964
Base-Backbone interact. energy: -0.116
local terms energy: -139.545709
where:
bonds (distance) C4'-P energy: -16.998
bonds (distance) P-C4' energy: -26.966
flat angles C4'-P-C4' energy: -31.216
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -45.560
Dist. restrs. and SS energy: 0.376 (S_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: 184
Temperature: 0.900000
Total energy: -587.740668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.740668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.260755 (E_RNA)
where:
Base-Base interactions energy: -427.262
where: short stacking energy: -167.659
Base-Backbone interact. energy: -0.003
local terms energy: -160.995003
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -32.875
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -47.399
Dist. restrs. and SS energy: 0.520 (S_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: 184
Temperature: 0.950000
Total energy: -577.550952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.550952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.682948 (E_RNA)
where:
Base-Base interactions energy: -426.312
where: short stacking energy: -166.085
Base-Backbone interact. energy: -0.001
local terms energy: -151.428124
where:
bonds (distance) C4'-P energy: -23.373
bonds (distance) P-C4' energy: -31.605
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -45.855
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -571.555529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.555529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.817755 (E_RNA)
where:
Base-Base interactions energy: -414.802
where: short stacking energy: -170.926
Base-Backbone interact. energy: -0.004
local terms energy: -157.230558
where:
bonds (distance) C4'-P energy: -22.904
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -34.063
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -48.389
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -569.689646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.689646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.886557 (E_RNA)
where:
Base-Base interactions energy: -408.774
where: short stacking energy: -164.258
Base-Backbone interact. energy: -0.266
local terms energy: -160.847353
where:
bonds (distance) C4'-P energy: -26.778
bonds (distance) P-C4' energy: -32.605
flat angles C4'-P-C4' energy: -29.030
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -50.312
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -558.486731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.486731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.032018 (E_RNA)
where:
Base-Base interactions energy: -404.694
where: short stacking energy: -160.583
Base-Backbone interact. energy: -0.481
local terms energy: -153.857298
where:
bonds (distance) C4'-P energy: -23.477
bonds (distance) P-C4' energy: -32.182
flat angles C4'-P-C4' energy: -32.714
flat angles P-C4'-P energy: -19.557
tors. eta vs tors. theta energy: -45.926
Dist. restrs. and SS energy: 0.545 (S_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: 184
Temperature: 1.150000
Total energy: -558.302361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.302361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.680068 (E_RNA)
where:
Base-Base interactions energy: -406.389
where: short stacking energy: -157.090
Base-Backbone interact. energy: -0.002
local terms energy: -152.289121
where:
bonds (distance) C4'-P energy: -22.818
bonds (distance) P-C4' energy: -29.565
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -44.958
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -539.213431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.213431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.605202 (E_RNA)
where:
Base-Base interactions energy: -393.790
where: short stacking energy: -150.468
Base-Backbone interact. energy: -0.003
local terms energy: -146.058213
where:
bonds (distance) C4'-P energy: -27.550
bonds (distance) P-C4' energy: -20.969
flat angles C4'-P-C4' energy: -32.766
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -43.782
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -536.066424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.066424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.366525 (E_RNA)
where:
Base-Base interactions energy: -395.387
where: short stacking energy: -156.799
Base-Backbone interact. energy: -0.581
local terms energy: -140.630213
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -26.357
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -11.821
tors. eta vs tors. theta energy: -46.868
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -521.367059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.367059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.754411 (E_RNA)
where:
Base-Base interactions energy: -388.756
where: short stacking energy: -150.295
Base-Backbone interact. energy: -0.211
local terms energy: -132.787033
where:
bonds (distance) C4'-P energy: -17.025
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -25.442
flat angles P-C4'-P energy: -22.907
tors. eta vs tors. theta energy: -44.453
Dist. restrs. and SS energy: 0.387 (S_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: 184
Temperature: 1.350000
Total energy: -504.342686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.342686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.072692 (E_RNA)
where:
Base-Base interactions energy: -382.548
where: short stacking energy: -155.483
Base-Backbone interact. energy: -0.003
local terms energy: -124.521183
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -13.754
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -40.645
Dist. restrs. and SS energy: 2.730 (S_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: 185
Temperature: 0.900000
Total energy: -593.621502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.621502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.976395 (E_RNA)
where:
Base-Base interactions energy: -427.704
where: short stacking energy: -168.651
Base-Backbone interact. energy: -0.001
local terms energy: -166.270956
where:
bonds (distance) C4'-P energy: -29.622
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -25.700
tors. eta vs tors. theta energy: -47.941
Dist. restrs. and SS energy: 0.355 (S_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: 185
Temperature: 0.950000
Total energy: -578.662255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.662255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.279721 (E_RNA)
where:
Base-Base interactions energy: -421.001
where: short stacking energy: -164.477
Base-Backbone interact. energy: -0.661
local terms energy: -157.617524
where:
bonds (distance) C4'-P energy: -23.759
bonds (distance) P-C4' energy: -25.351
flat angles C4'-P-C4' energy: -34.740
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -49.053
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -575.551546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.551546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.743525 (E_RNA)
where:
Base-Base interactions energy: -419.247
where: short stacking energy: -164.684
Base-Backbone interact. energy: -0.013
local terms energy: -157.042374
where:
bonds (distance) C4'-P energy: -29.342
bonds (distance) P-C4' energy: -31.957
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -48.582
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -567.700031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.700031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.897401 (E_RNA)
where:
Base-Base interactions energy: -414.258
where: short stacking energy: -165.545
Base-Backbone interact. energy: -0.063
local terms energy: -153.575960
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -25.250
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -48.736
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -562.421830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.421830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.586322 (E_RNA)
where:
Base-Base interactions energy: -407.114
where: short stacking energy: -161.869
Base-Backbone interact. energy: -0.001
local terms energy: -155.471092
where:
bonds (distance) C4'-P energy: -18.666
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -33.388
flat angles P-C4'-P energy: -25.263
tors. eta vs tors. theta energy: -46.186
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: 6, replica: 4
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -545.266696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.266696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.677010 (E_RNA)
where:
Base-Base interactions energy: -405.225
where: short stacking energy: -157.094
Base-Backbone interact. energy: -0.589
local terms energy: -139.862710
where:
bonds (distance) C4'-P energy: -23.315
bonds (distance) P-C4' energy: -22.643
flat angles C4'-P-C4' energy: -31.520
flat angles P-C4'-P energy: -19.232
tors. eta vs tors. theta energy: -43.151
Dist. restrs. and SS energy: 0.410 (S_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: 185
Temperature: 1.200000
Total energy: -546.693255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.693255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.935982 (E_RNA)
where:
Base-Base interactions energy: -399.233
where: short stacking energy: -155.979
Base-Backbone interact. energy: -0.250
local terms energy: -148.458289
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -26.026
flat angles C4'-P-C4' energy: -26.410
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -46.202
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -543.513513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.513513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.297054 (E_RNA)
where:
Base-Base interactions energy: -400.395
where: short stacking energy: -153.624
Base-Backbone interact. energy: -0.592
local terms energy: -143.309402
where:
bonds (distance) C4'-P energy: -23.852
bonds (distance) P-C4' energy: -21.847
flat angles C4'-P-C4' energy: -26.058
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -46.989
Dist. restrs. and SS energy: 0.784 (S_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: 185
Temperature: 1.300000
Total energy: -515.612214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.612214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.127277 (E_RNA)
where:
Base-Base interactions energy: -381.080
where: short stacking energy: -146.386
Base-Backbone interact. energy: -0.212
local terms energy: -134.835204
where:
bonds (distance) C4'-P energy: -17.093
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -27.079
flat angles P-C4'-P energy: -17.756
tors. eta vs tors. theta energy: -43.716
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -520.537879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.537879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.687112 (E_RNA)
where:
Base-Base interactions energy: -395.281
where: short stacking energy: -150.632
Base-Backbone interact. energy: -0.005
local terms energy: -125.401719
where:
bonds (distance) C4'-P energy: -19.903
bonds (distance) P-C4' energy: -17.329
flat angles C4'-P-C4' energy: -23.842
flat angles P-C4'-P energy: -18.373
tors. eta vs tors. theta energy: -45.955
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -596.771864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.771864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.040461 (E_RNA)
where:
Base-Base interactions energy: -432.577
where: short stacking energy: -175.026
Base-Backbone interact. energy: -0.763
local terms energy: -164.061060
where:
bonds (distance) C4'-P energy: -25.487
bonds (distance) P-C4' energy: -28.115
flat angles C4'-P-C4' energy: -34.175
flat angles P-C4'-P energy: -25.047
tors. eta vs tors. theta energy: -51.237
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -583.212639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.212639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.470391 (E_RNA)
where:
Base-Base interactions energy: -419.310
where: short stacking energy: -167.720
Base-Backbone interact. energy: -0.278
local terms energy: -163.882021
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -25.530
tors. eta vs tors. theta energy: -46.521
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -583.226513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.226513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.133395 (E_RNA)
where:
Base-Base interactions energy: -423.179
where: short stacking energy: -168.929
Base-Backbone interact. energy: -0.247
local terms energy: -160.707293
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -31.289
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -22.410
tors. eta vs tors. theta energy: -47.171
Dist. restrs. and SS energy: 0.907 (S_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: 186
Temperature: 1.050000
Total energy: -567.193063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.193063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.305349 (E_RNA)
where:
Base-Base interactions energy: -412.590
where: short stacking energy: -159.619
Base-Backbone interact. energy: -0.239
local terms energy: -154.765426
where:
bonds (distance) C4'-P energy: -25.389
bonds (distance) P-C4' energy: -29.528
flat angles C4'-P-C4' energy: -27.585
flat angles P-C4'-P energy: -25.253
tors. eta vs tors. theta energy: -47.011
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -550.846368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.846368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.198107 (E_RNA)
where:
Base-Base interactions energy: -411.358
where: short stacking energy: -158.939
Base-Backbone interact. energy: -0.242
local terms energy: -139.597658
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -20.343
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -17.857
tors. eta vs tors. theta energy: -43.969
Dist. restrs. and SS energy: 0.352 (S_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: 186
Temperature: 1.150000
Total energy: -537.822824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.822824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.976653 (E_RNA)
where:
Base-Base interactions energy: -393.023
where: short stacking energy: -151.829
Base-Backbone interact. energy: -0.639
local terms energy: -144.315340
where:
bonds (distance) C4'-P energy: -19.964
bonds (distance) P-C4' energy: -28.224
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -45.447
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: 7, replica: 3
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -540.424428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.424428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.896746 (E_RNA)
where:
Base-Base interactions energy: -402.431
where: short stacking energy: -162.602
Base-Backbone interact. energy: -0.046
local terms energy: -138.420143
where:
bonds (distance) C4'-P energy: -20.088
bonds (distance) P-C4' energy: -20.680
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -47.610
Dist. restrs. and SS energy: 0.472 (S_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: 186
Temperature: 1.250000
Total energy: -533.557205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.557205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.871421 (E_RNA)
where:
Base-Base interactions energy: -397.554
where: short stacking energy: -154.060
Base-Backbone interact. energy: -0.162
local terms energy: -136.155240
where:
bonds (distance) C4'-P energy: -12.742
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -29.236
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -46.806
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -518.455504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.455504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.003674 (E_RNA)
where:
Base-Base interactions energy: -380.317
where: short stacking energy: -146.373
Base-Backbone interact. energy: -0.633
local terms energy: -138.053897
where:
bonds (distance) C4'-P energy: -18.411
bonds (distance) P-C4' energy: -28.946
flat angles C4'-P-C4' energy: -26.631
flat angles P-C4'-P energy: -21.611
tors. eta vs tors. theta energy: -42.455
Dist. restrs. and SS energy: 0.548 (S_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: 186
Temperature: 1.350000
Total energy: -511.621435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.621435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.323504 (E_RNA)
where:
Base-Base interactions energy: -388.195
where: short stacking energy: -155.778
Base-Backbone interact. energy: -0.018
local terms energy: -124.110481
where:
bonds (distance) C4'-P energy: -17.548
bonds (distance) P-C4' energy: -14.792
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -19.466
tors. eta vs tors. theta energy: -42.087
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -596.945068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.945068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.134657 (E_RNA)
where:
Base-Base interactions energy: -432.855
where: short stacking energy: -171.712
Base-Backbone interact. energy: -0.049
local terms energy: -164.230131
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -35.357
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -52.399
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -570.722741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.722741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.952312 (E_RNA)
where:
Base-Base interactions energy: -416.395
where: short stacking energy: -157.819
Base-Backbone interact. energy: -0.001
local terms energy: -154.556541
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -25.316
flat angles C4'-P-C4' energy: -34.438
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -43.976
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: 3, replica: 1
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -570.727435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.727435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.003874 (E_RNA)
where:
Base-Base interactions energy: -409.294
where: short stacking energy: -159.540
Base-Backbone interact. energy: -0.004
local terms energy: -162.864171
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -31.996
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -48.104
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -568.620636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.620636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.017162 (E_RNA)
where:
Base-Base interactions energy: -420.758
where: short stacking energy: -166.152
Base-Backbone interact. energy: -0.134
local terms energy: -148.125578
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -29.229
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -46.983
Dist. restrs. and SS energy: 0.397 (S_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: 187
Temperature: 1.100000
Total energy: -555.698686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.698686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.036819 (E_RNA)
where:
Base-Base interactions energy: -403.366
where: short stacking energy: -158.696
Base-Backbone interact. energy: -0.084
local terms energy: -152.669766
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -27.389
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -18.939
tors. eta vs tors. theta energy: -45.697
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -534.751049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.751049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.221750 (E_RNA)
where:
Base-Base interactions energy: -398.936
where: short stacking energy: -153.681
Base-Backbone interact. energy: -0.057
local terms energy: -136.229071
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -20.585
flat angles C4'-P-C4' energy: -26.993
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -40.217
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -533.747022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.747022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.033973 (E_RNA)
where:
Base-Base interactions energy: -393.060
where: short stacking energy: -148.328
Base-Backbone interact. energy: -0.010
local terms energy: -140.964550
where:
bonds (distance) C4'-P energy: -22.472
bonds (distance) P-C4' energy: -22.419
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -43.164
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -531.122485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.122485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.431149 (E_RNA)
where:
Base-Base interactions energy: -391.137
where: short stacking energy: -150.814
Base-Backbone interact. energy: -0.006
local terms energy: -140.288420
where:
bonds (distance) C4'-P energy: -23.682
bonds (distance) P-C4' energy: -24.312
flat angles C4'-P-C4' energy: -32.826
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -40.532
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: 9, replica: 2
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -521.176391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.176391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.429094 (E_RNA)
where:
Base-Base interactions energy: -390.013
where: short stacking energy: -148.180
Base-Backbone interact. energy: -0.035
local terms energy: -131.381829
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -27.793
flat angles P-C4'-P energy: -14.628
tors. eta vs tors. theta energy: -42.137
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: 8
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -503.823875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.823875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.628252 (E_RNA)
where:
Base-Base interactions energy: -378.851
where: short stacking energy: -147.427
Base-Backbone interact. energy: -0.004
local terms energy: -125.772732
where:
bonds (distance) C4'-P energy: -19.088
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -19.536
tors. eta vs tors. theta energy: -37.504
Dist. restrs. and SS energy: 0.804 (S_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: 188
Temperature: 0.900000
Total energy: -594.856064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.856064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.304281 (E_RNA)
where:
Base-Base interactions energy: -430.620
where: short stacking energy: -170.183
Base-Backbone interact. energy: -0.000
local terms energy: -165.116388
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -32.153
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -25.789
tors. eta vs tors. theta energy: -49.812
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -567.783513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.783513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.082061 (E_RNA)
where:
Base-Base interactions energy: -420.549
where: short stacking energy: -162.802
Base-Backbone interact. energy: -0.083
local terms energy: -147.450150
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -24.847
flat angles C4'-P-C4' energy: -34.269
flat angles P-C4'-P energy: -23.151
tors. eta vs tors. theta energy: -45.618
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -571.957993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.957993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.024571 (E_RNA)
where:
Base-Base interactions energy: -413.608
where: short stacking energy: -165.975
Base-Backbone interact. energy: -0.189
local terms energy: -158.228029
where:
bonds (distance) C4'-P energy: -30.314
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -44.995
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -566.154261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.154261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.498871 (E_RNA)
where:
Base-Base interactions energy: -415.133
where: short stacking energy: -157.908
Base-Backbone interact. energy: -0.004
local terms energy: -151.362384
where:
bonds (distance) C4'-P energy: -24.295
bonds (distance) P-C4' energy: -25.240
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -46.599
Dist. restrs. and SS energy: 0.345 (S_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: 188
Temperature: 1.100000
Total energy: -552.055860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.055860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.421108 (E_RNA)
where:
Base-Base interactions energy: -398.305
where: short stacking energy: -159.497
Base-Backbone interact. energy: -0.008
local terms energy: -154.108440
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -42.647
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -559.035619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.035619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.336632 (E_RNA)
where:
Base-Base interactions energy: -407.690
where: short stacking energy: -162.811
Base-Backbone interact. energy: -0.000
local terms energy: -152.479182
where:
bonds (distance) C4'-P energy: -23.641
bonds (distance) P-C4' energy: -24.115
flat angles C4'-P-C4' energy: -33.312
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -46.658
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -539.528677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.528677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.789604 (E_RNA)
where:
Base-Base interactions energy: -394.095
where: short stacking energy: -156.729
Base-Backbone interact. energy: -0.096
local terms energy: -145.598235
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -25.150
flat angles C4'-P-C4' energy: -24.229
flat angles P-C4'-P energy: -25.042
tors. eta vs tors. theta energy: -47.174
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -527.809797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.809797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.414330 (E_RNA)
where:
Base-Base interactions energy: -378.720
where: short stacking energy: -146.886
Base-Backbone interact. energy: -0.186
local terms energy: -149.509104
where:
bonds (distance) C4'-P energy: -22.391
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -45.578
Dist. restrs. and SS energy: 0.605 (S_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: 188
Temperature: 1.300000
Total energy: -519.269730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.269730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.645119 (E_RNA)
where:
Base-Base interactions energy: -385.702
where: short stacking energy: -145.845
Base-Backbone interact. energy: -0.199
local terms energy: -133.744111
where:
bonds (distance) C4'-P energy: -23.270
bonds (distance) P-C4' energy: -22.877
flat angles C4'-P-C4' energy: -29.728
flat angles P-C4'-P energy: -16.419
tors. eta vs tors. theta energy: -41.450
Dist. restrs. and SS energy: 0.375 (S_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: 188
Temperature: 1.350000
Total energy: -518.906855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.906855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.128178 (E_RNA)
where:
Base-Base interactions energy: -377.625
where: short stacking energy: -144.990
Base-Backbone interact. energy: -0.673
local terms energy: -140.829924
where:
bonds (distance) C4'-P energy: -19.628
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -17.357
tors. eta vs tors. theta energy: -44.685
Dist. restrs. and SS energy: 0.221 (S_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: 189
Temperature: 0.900000
Total energy: -593.813128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.813128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.077904 (E_RNA)
where:
Base-Base interactions energy: -425.035
where: short stacking energy: -173.847
Base-Backbone interact. energy: -0.001
local terms energy: -169.042234
where:
bonds (distance) C4'-P energy: -33.127
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -27.086
tors. eta vs tors. theta energy: -49.733
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -576.089713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.089713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.375158 (E_RNA)
where:
Base-Base interactions energy: -419.576
where: short stacking energy: -166.987
Base-Backbone interact. energy: -0.004
local terms energy: -156.795666
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -25.908
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -47.347
Dist. restrs. and SS energy: 0.285 (S_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: 189
Temperature: 1.000000
Total energy: -559.055134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.055134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.084133 (E_RNA)
where:
Base-Base interactions energy: -418.799
where: short stacking energy: -160.369
Base-Backbone interact. energy: -0.004
local terms energy: -140.821704
where:
bonds (distance) C4'-P energy: -24.939
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -46.145
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -546.945400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.945400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.121938 (E_RNA)
where:
Base-Base interactions energy: -397.472
where: short stacking energy: -154.021
Base-Backbone interact. energy: -0.082
local terms energy: -149.568044
where:
bonds (distance) C4'-P energy: -30.090
bonds (distance) P-C4' energy: -25.460
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -41.461
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -562.983567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.983567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.207374 (E_RNA)
where:
Base-Base interactions energy: -410.930
where: short stacking energy: -165.891
Base-Backbone interact. energy: -0.046
local terms energy: -152.230960
where:
bonds (distance) C4'-P energy: -27.271
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -29.536
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -49.229
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -551.574885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.574885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.783425 (E_RNA)
where:
Base-Base interactions energy: -412.842
where: short stacking energy: -165.782
Base-Backbone interact. energy: -0.630
local terms energy: -142.522216
where:
bonds (distance) C4'-P energy: -22.080
bonds (distance) P-C4' energy: -16.144
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -48.759
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.211 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -541.142838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.142838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.562044 (E_RNA)
where:
Base-Base interactions energy: -394.849
where: short stacking energy: -147.892
Base-Backbone interact. energy: -0.106
local terms energy: -146.606833
where:
bonds (distance) C4'-P energy: -20.673
bonds (distance) P-C4' energy: -31.752
flat angles C4'-P-C4' energy: -28.388
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 0.419 (S_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: 189
Temperature: 1.250000
Total energy: -523.742529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.742529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.014065 (E_RNA)
where:
Base-Base interactions energy: -388.634
where: short stacking energy: -149.895
Base-Backbone interact. energy: -0.051
local terms energy: -135.328905
where:
bonds (distance) C4'-P energy: -29.591
bonds (distance) P-C4' energy: -15.259
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -19.149
tors. eta vs tors. theta energy: -41.072
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -526.674146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.674146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.093573 (E_RNA)
where:
Base-Base interactions energy: -387.562
where: short stacking energy: -145.010
Base-Backbone interact. energy: -0.126
local terms energy: -139.405548
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -20.546
tors. eta vs tors. theta energy: -42.261
Dist. restrs. and SS energy: 0.419 (S_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: 189
Temperature: 1.350000
Total energy: -505.122871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.122871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.680621 (E_RNA)
where:
Base-Base interactions energy: -379.530
where: short stacking energy: -141.462
Base-Backbone interact. energy: -0.201
local terms energy: -126.533142
where:
bonds (distance) C4'-P energy: -24.498
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -31.148
flat angles P-C4'-P energy: -16.686
tors. eta vs tors. theta energy: -37.274
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -588.538318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.538318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.663809 (E_RNA)
where:
Base-Base interactions energy: -427.531
where: short stacking energy: -171.326
Base-Backbone interact. energy: -0.004
local terms energy: -161.129068
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -26.308
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -49.454
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -576.032205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.032205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.354217 (E_RNA)
where:
Base-Base interactions energy: -418.711
where: short stacking energy: -162.957
Base-Backbone interact. energy: -0.135
local terms energy: -157.508948
where:
bonds (distance) C4'-P energy: -26.050
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -26.634
tors. eta vs tors. theta energy: -44.604
Dist. restrs. and SS energy: 0.322 (S_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: 190
Temperature: 1.000000
Total energy: -559.059184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.059184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.172826 (E_RNA)
where:
Base-Base interactions energy: -407.987
where: short stacking energy: -164.292
Base-Backbone interact. energy: -0.042
local terms energy: -151.144453
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -31.350
flat angles P-C4'-P energy: -19.523
tors. eta vs tors. theta energy: -48.329
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: 4, replica: 7
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -564.609303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.609303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.868006 (E_RNA)
where:
Base-Base interactions energy: -425.578
where: short stacking energy: -163.852
Base-Backbone interact. energy: -0.001
local terms energy: -139.289002
where:
bonds (distance) C4'-P energy: -24.784
bonds (distance) P-C4' energy: -24.360
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -16.375
tors. eta vs tors. theta energy: -44.991
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -564.210338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.210338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.393642 (E_RNA)
where:
Base-Base interactions energy: -414.026
where: short stacking energy: -162.930
Base-Backbone interact. energy: -0.089
local terms energy: -150.278844
where:
bonds (distance) C4'-P energy: -27.537
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -27.486
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -49.775
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -554.628943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.628943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.702365 (E_RNA)
where:
Base-Base interactions energy: -404.076
where: short stacking energy: -155.282
Base-Backbone interact. energy: -0.001
local terms energy: -150.624984
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -28.089
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -529.480171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.480171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.815924 (E_RNA)
where:
Base-Base interactions energy: -398.174
where: short stacking energy: -156.908
Base-Backbone interact. energy: -0.119
local terms energy: -131.523110
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -19.004
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -15.958
tors. eta vs tors. theta energy: -41.105
Dist. restrs. and SS energy: 0.336 (S_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: 190
Temperature: 1.250000
Total energy: -523.711892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.711892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.842436 (E_RNA)
where:
Base-Base interactions energy: -387.625
where: short stacking energy: -144.581
Base-Backbone interact. energy: 1.310
local terms energy: -137.527452
where:
bonds (distance) C4'-P energy: -22.239
bonds (distance) P-C4' energy: -17.230
flat angles C4'-P-C4' energy: -34.200
flat angles P-C4'-P energy: -18.502
tors. eta vs tors. theta energy: -45.357
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -526.899385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.899385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.370001 (E_RNA)
where:
Base-Base interactions energy: -385.396
where: short stacking energy: -149.082
Base-Backbone interact. energy: -0.018
local terms energy: -141.956891
where:
bonds (distance) C4'-P energy: -24.006
bonds (distance) P-C4' energy: -29.368
flat angles C4'-P-C4' energy: -27.228
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -41.568
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -511.521720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.521720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.762560 (E_RNA)
where:
Base-Base interactions energy: -362.881
where: short stacking energy: -138.385
Base-Backbone interact. energy: 0.196
local terms energy: -151.077138
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -28.714
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -22.519
tors. eta vs tors. theta energy: -43.481
Dist. restrs. and SS energy: 2.241 (S_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: 191
Temperature: 0.900000
Total energy: -597.471903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.471903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.634481 (E_RNA)
where:
Base-Base interactions energy: -425.591
where: short stacking energy: -169.357
Base-Backbone interact. energy: -0.033
local terms energy: -172.010677
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -32.599
flat angles C4'-P-C4' energy: -33.336
flat angles P-C4'-P energy: -25.550
tors. eta vs tors. theta energy: -51.343
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -575.353247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.353247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.557548 (E_RNA)
where:
Base-Base interactions energy: -419.412
where: short stacking energy: -165.052
Base-Backbone interact. energy: -0.043
local terms energy: -156.102663
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -28.419
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -21.676
tors. eta vs tors. theta energy: -46.745
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -558.720954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.720954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.898268 (E_RNA)
where:
Base-Base interactions energy: -418.220
where: short stacking energy: -166.802
Base-Backbone interact. energy: -0.104
local terms energy: -140.574723
where:
bonds (distance) C4'-P energy: -21.191
bonds (distance) P-C4' energy: -25.498
flat angles C4'-P-C4' energy: -33.814
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -44.657
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -570.721086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.721086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.937034 (E_RNA)
where:
Base-Base interactions energy: -406.669
where: short stacking energy: -158.160
Base-Backbone interact. energy: -0.671
local terms energy: -163.597615
where:
bonds (distance) C4'-P energy: -29.418
bonds (distance) P-C4' energy: -31.706
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -49.593
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: 5, replica: 7
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -553.198694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.198694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.481311 (E_RNA)
where:
Base-Base interactions energy: -401.336
where: short stacking energy: -154.179
Base-Backbone interact. energy: -0.001
local terms energy: -152.143942
where:
bonds (distance) C4'-P energy: -28.064
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -50.850
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: 6, replica: 1
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -552.113871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.113871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.131124 (E_RNA)
where:
Base-Base interactions energy: -397.126
where: short stacking energy: -151.506
Base-Backbone interact. energy: -0.004
local terms energy: -155.001187
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -31.792
flat angles C4'-P-C4' energy: -31.397
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -43.997
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: 9
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -547.011783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.011783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.267948 (E_RNA)
where:
Base-Base interactions energy: -396.573
where: short stacking energy: -158.927
Base-Backbone interact. energy: -0.004
local terms energy: -150.690474
where:
bonds (distance) C4'-P energy: -25.192
bonds (distance) P-C4' energy: -27.597
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -41.831
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -510.620751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.620751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.051013 (E_RNA)
where:
Base-Base interactions energy: -377.031
where: short stacking energy: -138.609
Base-Backbone interact. energy: 1.892
local terms energy: -135.912237
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -18.464
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -19.779
tors. eta vs tors. theta energy: -40.701
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -524.287428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.287428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.336761 (E_RNA)
where:
Base-Base interactions energy: -385.619
where: short stacking energy: -153.204
Base-Backbone interact. energy: -0.189
local terms energy: -139.527929
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -22.200
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -14.979
tors. eta vs tors. theta energy: -44.929
Dist. restrs. and SS energy: 1.049 (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: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -537.758547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.758547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.864624 (E_RNA)
where:
Base-Base interactions energy: -395.476
where: short stacking energy: -152.478
Base-Backbone interact. energy: -0.044
local terms energy: -142.713424
where:
bonds (distance) C4'-P energy: -16.570
bonds (distance) P-C4' energy: -29.671
flat angles C4'-P-C4' energy: -27.080
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -45.252
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -582.370584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.370584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.548640 (E_RNA)
where:
Base-Base interactions energy: -432.223
where: short stacking energy: -170.067
Base-Backbone interact. energy: -0.002
local terms energy: -150.323285
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -24.679
flat angles C4'-P-C4' energy: -35.056
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -43.743
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -584.556893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.556893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.700950 (E_RNA)
where:
Base-Base interactions energy: -424.208
where: short stacking energy: -172.492
Base-Backbone interact. energy: -0.420
local terms energy: -160.073558
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -24.627
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -50.806
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -571.455222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.455222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.890410 (E_RNA)
where:
Base-Base interactions energy: -410.792
where: short stacking energy: -163.237
Base-Backbone interact. energy: -0.000
local terms energy: -161.098508
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -28.063
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -49.746
Dist. restrs. and SS energy: 0.435 (S_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: 192
Temperature: 1.050000
Total energy: -559.796287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.796287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.003361 (E_RNA)
where:
Base-Base interactions energy: -414.782
where: short stacking energy: -161.548
Base-Backbone interact. energy: -0.001
local terms energy: -145.220396
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -22.000
flat angles C4'-P-C4' energy: -33.827
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -44.217
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: 5, replica: 1
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -551.930663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.930663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.089044 (E_RNA)
where:
Base-Base interactions energy: -412.931
where: short stacking energy: -162.222
Base-Backbone interact. energy: -0.014
local terms energy: -139.144538
where:
bonds (distance) C4'-P energy: -14.797
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -43.818
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: 6, replica: 7
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -555.291837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.291837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.587674 (E_RNA)
where:
Base-Base interactions energy: -405.220
where: short stacking energy: -160.482
Base-Backbone interact. energy: -0.007
local terms energy: -150.361004
where:
bonds (distance) C4'-P energy: -30.469
bonds (distance) P-C4' energy: -26.779
flat angles C4'-P-C4' energy: -27.362
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -45.134
Dist. restrs. and SS energy: 0.296 (S_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: 192
Temperature: 1.200000
Total energy: -544.736865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.736865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.176181 (E_RNA)
where:
Base-Base interactions energy: -403.074
where: short stacking energy: -156.439
Base-Backbone interact. energy: -0.003
local terms energy: -142.099964
where:
bonds (distance) C4'-P energy: -25.496
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -26.082
flat angles P-C4'-P energy: -21.803
tors. eta vs tors. theta energy: -44.566
Dist. restrs. and SS energy: 0.439 (S_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: 192
Temperature: 1.250000
Total energy: -527.964652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.964652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.729977 (E_RNA)
where:
Base-Base interactions energy: -388.866
where: short stacking energy: -152.422
Base-Backbone interact. energy: -0.199
local terms energy: -139.664930
where:
bonds (distance) C4'-P energy: -23.316
bonds (distance) P-C4' energy: -23.834
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -17.945
tors. eta vs tors. theta energy: -45.491
Dist. restrs. and SS energy: 0.765 (S_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: 192
Temperature: 1.300000
Total energy: -533.036903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.036903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.230549 (E_RNA)
where:
Base-Base interactions energy: -403.064
where: short stacking energy: -162.612
Base-Backbone interact. energy: -0.030
local terms energy: -130.808575
where:
bonds (distance) C4'-P energy: -9.070
bonds (distance) P-C4' energy: -20.359
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -46.266
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -522.782534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.782534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.971227 (E_RNA)
where:
Base-Base interactions energy: -385.360
where: short stacking energy: -138.334
Base-Backbone interact. energy: -0.019
local terms energy: -137.825236
where:
bonds (distance) C4'-P energy: -19.333
bonds (distance) P-C4' energy: -23.770
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -43.297
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -579.971090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.971090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.081861 (E_RNA)
where:
Base-Base interactions energy: -417.789
where: short stacking energy: -166.427
Base-Backbone interact. energy: -0.005
local terms energy: -163.149887
where:
bonds (distance) C4'-P energy: -28.358
bonds (distance) P-C4' energy: -31.939
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -26.270
tors. eta vs tors. theta energy: -44.566
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -570.702355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.702355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.136177 (E_RNA)
where:
Base-Base interactions energy: -415.576
where: short stacking energy: -166.068
Base-Backbone interact. energy: -0.216
local terms energy: -155.344855
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -30.505
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -46.157
Dist. restrs. and SS energy: 0.434 (S_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: 193
Temperature: 1.000000
Total energy: -573.183642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.183642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.249273 (E_RNA)
where:
Base-Base interactions energy: -411.556
where: short stacking energy: -166.403
Base-Backbone interact. energy: -0.192
local terms energy: -161.534834
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -32.547
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -47.790
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -561.983313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.983313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.089941 (E_RNA)
where:
Base-Base interactions energy: -410.926
where: short stacking energy: -162.251
Base-Backbone interact. energy: -0.042
local terms energy: -151.864850
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -28.214
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -46.276
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -549.714724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.011124 (E_RNA)
where:
Base-Base interactions energy: -407.316
where: short stacking energy: -160.435
Base-Backbone interact. energy: -0.021
local terms energy: -142.674444
where:
bonds (distance) C4'-P energy: -28.640
bonds (distance) P-C4' energy: -17.565
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -43.016
Dist. restrs. and SS energy: 0.296 (S_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: 193
Temperature: 1.150000
Total energy: -545.595121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.595121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.027511 (E_RNA)
where:
Base-Base interactions energy: -403.364
where: short stacking energy: -157.141
Base-Backbone interact. energy: -0.042
local terms energy: -142.691335
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -13.288
tors. eta vs tors. theta energy: -44.462
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -543.374831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.374831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.005130 (E_RNA)
where:
Base-Base interactions energy: -398.764
where: short stacking energy: -152.133
Base-Backbone interact. energy: -0.003
local terms energy: -145.506695
where:
bonds (distance) C4'-P energy: -24.824
bonds (distance) P-C4' energy: -26.940
flat angles C4'-P-C4' energy: -28.639
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -43.699
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -555.386807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.386807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.631580 (E_RNA)
where:
Base-Base interactions energy: -411.983
where: short stacking energy: -166.524
Base-Backbone interact. energy: -0.002
local terms energy: -146.028060
where:
bonds (distance) C4'-P energy: -13.143
bonds (distance) P-C4' energy: -30.161
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -48.883
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -521.371179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.371179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.679190 (E_RNA)
where:
Base-Base interactions energy: -392.741
where: short stacking energy: -152.939
Base-Backbone interact. energy: -0.002
local terms energy: -128.936868
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -22.820
flat angles C4'-P-C4' energy: -25.932
flat angles P-C4'-P energy: -16.223
tors. eta vs tors. theta energy: -42.853
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -538.628704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.628704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.364860 (E_RNA)
where:
Base-Base interactions energy: -395.326
where: short stacking energy: -154.757
Base-Backbone interact. energy: -0.220
local terms energy: -143.818209
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -21.741
flat angles C4'-P-C4' energy: -28.041
flat angles P-C4'-P energy: -18.418
tors. eta vs tors. theta energy: -45.716
Dist. restrs. and SS energy: 0.736 (S_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: 194
Temperature: 0.900000
Total energy: -588.642581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.642581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.750798 (E_RNA)
where:
Base-Base interactions energy: -426.461
where: short stacking energy: -165.947
Base-Backbone interact. energy: -0.019
local terms energy: -162.270763
where:
bonds (distance) C4'-P energy: -25.718
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -24.300
tors. eta vs tors. theta energy: -48.152
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -575.169492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.169492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.578238 (E_RNA)
where:
Base-Base interactions energy: -412.782
where: short stacking energy: -166.377
Base-Backbone interact. energy: -0.001
local terms energy: -162.795085
where:
bonds (distance) C4'-P energy: -30.929
bonds (distance) P-C4' energy: -26.216
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -51.970
Dist. restrs. and SS energy: 0.409 (S_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: 194
Temperature: 1.000000
Total energy: -579.496815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.496815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.529042 (E_RNA)
where:
Base-Base interactions energy: -417.495
where: short stacking energy: -165.847
Base-Backbone interact. energy: -0.392
local terms energy: -162.289378
where:
bonds (distance) C4'-P energy: -30.575
bonds (distance) P-C4' energy: -29.996
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -19.984
tors. eta vs tors. theta energy: -49.075
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -568.025140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.025140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.085574 (E_RNA)
where:
Base-Base interactions energy: -409.784
where: short stacking energy: -162.568
Base-Backbone interact. energy: -0.054
local terms energy: -158.787560
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -27.796
flat angles C4'-P-C4' energy: -34.784
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -45.626
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -545.049176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.049176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.504802 (E_RNA)
where:
Base-Base interactions energy: -387.104
where: short stacking energy: -154.829
Base-Backbone interact. energy: -0.712
local terms energy: -157.689012
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -28.303
flat angles C4'-P-C4' energy: -35.524
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -43.263
Dist. restrs. and SS energy: 0.456 (S_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: 194
Temperature: 1.150000
Total energy: -552.151113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.151113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.691154 (E_RNA)
where:
Base-Base interactions energy: -404.779
where: short stacking energy: -161.137
Base-Backbone interact. energy: -0.008
local terms energy: -147.904408
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -15.708
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -548.317988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.317988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.484079 (E_RNA)
where:
Base-Base interactions energy: -407.660
where: short stacking energy: -161.597
Base-Backbone interact. energy: -0.001
local terms energy: -141.605578
where:
bonds (distance) C4'-P energy: -23.345
bonds (distance) P-C4' energy: -23.679
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -45.656
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -534.961539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.961539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.304165 (E_RNA)
where:
Base-Base interactions energy: -397.146
where: short stacking energy: -155.475
Base-Backbone interact. energy: -0.000
local terms energy: -138.158141
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -23.229
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -13.561
tors. eta vs tors. theta energy: -48.408
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -515.373963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.373963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.356067 (E_RNA)
where:
Base-Base interactions energy: -394.070
where: short stacking energy: -151.174
Base-Backbone interact. energy: -0.089
local terms energy: -122.196966
where:
bonds (distance) C4'-P energy: -20.410
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -18.588
flat angles P-C4'-P energy: -17.178
tors. eta vs tors. theta energy: -45.641
Dist. restrs. and SS energy: 0.982 (S_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: 194
Temperature: 1.350000
Total energy: -528.924546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.924546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.525742 (E_RNA)
where:
Base-Base interactions energy: -385.446
where: short stacking energy: -149.594
Base-Backbone interact. energy: -0.139
local terms energy: -143.940672
where:
bonds (distance) C4'-P energy: -22.265
bonds (distance) P-C4' energy: -26.785
flat angles C4'-P-C4' energy: -34.943
flat angles P-C4'-P energy: -15.138
tors. eta vs tors. theta energy: -44.809
Dist. restrs. and SS energy: 0.601 (S_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: 195
Temperature: 0.900000
Total energy: -594.298004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.298004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.390221 (E_RNA)
where:
Base-Base interactions energy: -425.421
where: short stacking energy: -168.668
Base-Backbone interact. energy: -0.004
local terms energy: -168.964367
where:
bonds (distance) C4'-P energy: -29.787
bonds (distance) P-C4' energy: -27.730
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -27.862
tors. eta vs tors. theta energy: -50.611
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -574.157586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.157586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.483240 (E_RNA)
where:
Base-Base interactions energy: -418.669
where: short stacking energy: -162.386
Base-Backbone interact. energy: -0.003
local terms energy: -155.810962
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -33.092
flat angles C4'-P-C4' energy: -34.647
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -46.476
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -570.008447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.008447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.341762 (E_RNA)
where:
Base-Base interactions energy: -424.594
where: short stacking energy: -170.353
Base-Backbone interact. energy: -0.043
local terms energy: -145.704927
where:
bonds (distance) C4'-P energy: -21.917
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -26.716
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -45.874
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: 10
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -548.552405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.552405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.917990 (E_RNA)
where:
Base-Base interactions energy: -402.187
where: short stacking energy: -158.934
Base-Backbone interact. energy: -0.028
local terms energy: -147.405547
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -45.967
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -557.701043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.701043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.897393 (E_RNA)
where:
Base-Base interactions energy: -411.380
where: short stacking energy: -165.959
Base-Backbone interact. energy: -0.001
local terms energy: -146.515958
where:
bonds (distance) C4'-P energy: -25.040
bonds (distance) P-C4' energy: -20.304
flat angles C4'-P-C4' energy: -29.686
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -51.374
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: 6, replica: 3
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -537.997067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.997067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.219151 (E_RNA)
where:
Base-Base interactions energy: -390.721
where: short stacking energy: -152.088
Base-Backbone interact. energy: -0.029
local terms energy: -147.688585
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -30.071
flat angles C4'-P-C4' energy: -27.465
flat angles P-C4'-P energy: -18.568
tors. eta vs tors. theta energy: -42.651
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -550.354928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.354928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.458708 (E_RNA)
where:
Base-Base interactions energy: -403.045
where: short stacking energy: -151.661
Base-Backbone interact. energy: -0.167
local terms energy: -147.246162
where:
bonds (distance) C4'-P energy: -23.002
bonds (distance) P-C4' energy: -23.761
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -21.775
tors. eta vs tors. theta energy: -46.148
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -535.686799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.686799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.882913 (E_RNA)
where:
Base-Base interactions energy: -392.230
where: short stacking energy: -149.575
Base-Backbone interact. energy: 1.117
local terms energy: -144.770505
where:
bonds (distance) C4'-P energy: -29.455
bonds (distance) P-C4' energy: -22.670
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -39.777
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: 9, replica: 8
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -520.841636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.841636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.015398 (E_RNA)
where:
Base-Base interactions energy: -378.287
where: short stacking energy: -140.407
Base-Backbone interact. energy: 0.935
local terms energy: -143.663512
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -26.636
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -43.320
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: 10, replica: 2
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -522.745511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.745511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.945618 (E_RNA)
where:
Base-Base interactions energy: -387.327
where: short stacking energy: -147.913
Base-Backbone interact. energy: -0.074
local terms energy: -135.544363
where:
bonds (distance) C4'-P energy: -18.231
bonds (distance) P-C4' energy: -19.228
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -21.011
tors. eta vs tors. theta energy: -45.463
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: 1, replica: 6
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -596.418495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.418495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.574535 (E_RNA)
where:
Base-Base interactions energy: -428.953
where: short stacking energy: -167.262
Base-Backbone interact. energy: -0.001
local terms energy: -167.620051
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -32.617
flat angles C4'-P-C4' energy: -35.577
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -50.323
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -580.555416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.555416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.827787 (E_RNA)
where:
Base-Base interactions energy: -420.142
where: short stacking energy: -166.185
Base-Backbone interact. energy: -0.201
local terms energy: -160.485072
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -31.247
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -22.554
tors. eta vs tors. theta energy: -48.387
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -564.371872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.371872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.613934 (E_RNA)
where:
Base-Base interactions energy: -410.745
where: short stacking energy: -163.897
Base-Backbone interact. energy: -0.026
local terms energy: -154.468303
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -28.363
flat angles P-C4'-P energy: -20.774
tors. eta vs tors. theta energy: -49.626
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -568.569780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.569780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.707413 (E_RNA)
where:
Base-Base interactions energy: -417.736
where: short stacking energy: -159.001
Base-Backbone interact. energy: -0.008
local terms energy: -150.963360
where:
bonds (distance) C4'-P energy: -24.189
bonds (distance) P-C4' energy: -26.053
flat angles C4'-P-C4' energy: -32.629
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -45.602
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -540.792792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.792792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.428231 (E_RNA)
where:
Base-Base interactions energy: -395.033
where: short stacking energy: -155.276
Base-Backbone interact. energy: -0.028
local terms energy: -146.366793
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -25.009
flat angles C4'-P-C4' energy: -30.189
flat angles P-C4'-P energy: -19.124
tors. eta vs tors. theta energy: -44.607
Dist. restrs. and SS energy: 0.635 (S_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: 196
Temperature: 1.150000
Total energy: -558.960007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.960007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.193484 (E_RNA)
where:
Base-Base interactions energy: -413.372
where: short stacking energy: -156.856
Base-Backbone interact. energy: -0.052
local terms energy: -145.769634
where:
bonds (distance) C4'-P energy: -20.455
bonds (distance) P-C4' energy: -23.026
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -47.214
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -541.594896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.594896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.683671 (E_RNA)
where:
Base-Base interactions energy: -390.567
where: short stacking energy: -156.973
Base-Backbone interact. energy: -0.001
local terms energy: -152.116051
where:
bonds (distance) C4'-P energy: -20.281
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -48.565
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -533.677319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.677319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.062128 (E_RNA)
where:
Base-Base interactions energy: -391.096
where: short stacking energy: -152.643
Base-Backbone interact. energy: -0.127
local terms energy: -142.838882
where:
bonds (distance) C4'-P energy: -13.443
bonds (distance) P-C4' energy: -27.512
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -23.824
tors. eta vs tors. theta energy: -44.234
Dist. restrs. and SS energy: 0.385 (S_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: 196
Temperature: 1.300000
Total energy: -522.517484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.517484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.781477 (E_RNA)
where:
Base-Base interactions energy: -387.305
where: short stacking energy: -152.712
Base-Backbone interact. energy: -0.007
local terms energy: -135.777093
where:
bonds (distance) C4'-P energy: -19.951
bonds (distance) P-C4' energy: -25.923
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -16.836
tors. eta vs tors. theta energy: -43.785
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -515.294686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.294686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.119737 (E_RNA)
where:
Base-Base interactions energy: -384.983
where: short stacking energy: -156.641
Base-Backbone interact. energy: -0.019
local terms energy: -131.771022
where:
bonds (distance) C4'-P energy: -15.834
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -26.249
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -45.510
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -581.918171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.918171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.176893 (E_RNA)
where:
Base-Base interactions energy: -413.657
where: short stacking energy: -160.872
Base-Backbone interact. energy: -0.009
local terms energy: -169.026375
where:
bonds (distance) C4'-P energy: -30.694
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -26.964
tors. eta vs tors. theta energy: -51.049
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -587.148966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.148966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.251213 (E_RNA)
where:
Base-Base interactions energy: -432.253
where: short stacking energy: -170.056
Base-Backbone interact. energy: -0.136
local terms energy: -156.778545
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -26.215
tors. eta vs tors. theta energy: -50.786
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -570.012491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.012491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.158957 (E_RNA)
where:
Base-Base interactions energy: -416.109
where: short stacking energy: -158.258
Base-Backbone interact. energy: -0.011
local terms energy: -154.038695
where:
bonds (distance) C4'-P energy: -21.636
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -46.982
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -564.449235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.449235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.735614 (E_RNA)
where:
Base-Base interactions energy: -413.765
where: short stacking energy: -159.428
Base-Backbone interact. energy: 1.334
local terms energy: -152.303962
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -22.522
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -47.693
Dist. restrs. and SS energy: 0.286 (S_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: 197
Temperature: 1.100000
Total energy: -564.464024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.464024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.032294 (E_RNA)
where:
Base-Base interactions energy: -412.200
where: short stacking energy: -154.630
Base-Backbone interact. energy: -0.173
local terms energy: -152.658687
where:
bonds (distance) C4'-P energy: -22.963
bonds (distance) P-C4' energy: -31.987
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -43.553
Dist. restrs. and SS energy: 0.568 (S_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: 197
Temperature: 1.150000
Total energy: -545.691919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.691919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.921291 (E_RNA)
where:
Base-Base interactions energy: -403.043
where: short stacking energy: -148.973
Base-Backbone interact. energy: -0.562
local terms energy: -142.316879
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -30.710
flat angles C4'-P-C4' energy: -22.071
flat angles P-C4'-P energy: -19.511
tors. eta vs tors. theta energy: -45.169
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -546.702490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.702490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.857354 (E_RNA)
where:
Base-Base interactions energy: -413.043
where: short stacking energy: -163.792
Base-Backbone interact. energy: -0.005
local terms energy: -133.808631
where:
bonds (distance) C4'-P energy: -18.688
bonds (distance) P-C4' energy: -23.162
flat angles C4'-P-C4' energy: -28.160
flat angles P-C4'-P energy: -16.735
tors. eta vs tors. theta energy: -47.064
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: 2
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -528.337743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.337743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.446442 (E_RNA)
where:
Base-Base interactions energy: -388.146
where: short stacking energy: -149.023
Base-Backbone interact. energy: -0.005
local terms energy: -140.432720
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -28.089
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -41.320
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -528.741362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.741362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.059241 (E_RNA)
where:
Base-Base interactions energy: -389.394
where: short stacking energy: -148.614
Base-Backbone interact. energy: -0.042
local terms energy: -139.623517
where:
bonds (distance) C4'-P energy: -23.250
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -26.102
flat angles P-C4'-P energy: -18.710
tors. eta vs tors. theta energy: -45.040
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -523.591046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.591046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.717958 (E_RNA)
where:
Base-Base interactions energy: -373.677
where: short stacking energy: -146.934
Base-Backbone interact. energy: -0.006
local terms energy: -150.034176
where:
bonds (distance) C4'-P energy: -30.020
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -29.317
flat angles P-C4'-P energy: -18.264
tors. eta vs tors. theta energy: -46.248
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -589.965340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.965340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.149861 (E_RNA)
where:
Base-Base interactions energy: -427.665
where: short stacking energy: -167.575
Base-Backbone interact. energy: -0.023
local terms energy: -162.461450
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -32.111
flat angles C4'-P-C4' energy: -34.641
flat angles P-C4'-P energy: -24.649
tors. eta vs tors. theta energy: -48.108
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -579.490111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.490111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.691432 (E_RNA)
where:
Base-Base interactions energy: -423.421
where: short stacking energy: -176.685
Base-Backbone interact. energy: -0.003
local terms energy: -156.473335
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -49.649
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -563.784913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.784913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.937846 (E_RNA)
where:
Base-Base interactions energy: -412.025
where: short stacking energy: -165.686
Base-Backbone interact. energy: -0.022
local terms energy: -151.890912
where:
bonds (distance) C4'-P energy: -19.275
bonds (distance) P-C4' energy: -30.921
flat angles C4'-P-C4' energy: -30.448
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -48.674
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: 4, replica: 5
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -553.206622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.206622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.583986 (E_RNA)
where:
Base-Base interactions energy: -406.317
where: short stacking energy: -155.311
Base-Backbone interact. energy: -0.045
local terms energy: -147.221606
where:
bonds (distance) C4'-P energy: -26.718
bonds (distance) P-C4' energy: -26.828
flat angles C4'-P-C4' energy: -29.909
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -44.375
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -563.288607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.288607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.412474 (E_RNA)
where:
Base-Base interactions energy: -410.695
where: short stacking energy: -159.899
Base-Backbone interact. energy: -0.002
local terms energy: -152.716398
where:
bonds (distance) C4'-P energy: -22.111
bonds (distance) P-C4' energy: -29.466
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -22.156
tors. eta vs tors. theta energy: -47.622
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: 6, replica: 7
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -558.826558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.826558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.256894 (E_RNA)
where:
Base-Base interactions energy: -412.178
where: short stacking energy: -169.446
Base-Backbone interact. energy: -0.252
local terms energy: -146.827083
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -22.478
flat angles C4'-P-C4' energy: -28.102
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -51.363
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -531.193883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.193883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.861175 (E_RNA)
where:
Base-Base interactions energy: -389.848
where: short stacking energy: -147.555
Base-Backbone interact. energy: -0.105
local terms energy: -141.908467
where:
bonds (distance) C4'-P energy: -24.438
bonds (distance) P-C4' energy: -22.344
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -40.722
Dist. restrs. and SS energy: 0.667 (S_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: 198
Temperature: 1.250000
Total energy: -523.153020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.153020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.983754 (E_RNA)
where:
Base-Base interactions energy: -380.473
where: short stacking energy: -150.477
Base-Backbone interact. energy: -0.106
local terms energy: -143.404581
where:
bonds (distance) C4'-P energy: -23.228
bonds (distance) P-C4' energy: -22.334
flat angles C4'-P-C4' energy: -31.505
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -42.762
Dist. restrs. and SS energy: 0.831 (S_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: 198
Temperature: 1.300000
Total energy: -525.771339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.771339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.290607 (E_RNA)
where:
Base-Base interactions energy: -379.108
where: short stacking energy: -149.154
Base-Backbone interact. energy: -0.307
local terms energy: -146.875548
where:
bonds (distance) C4'-P energy: -23.761
bonds (distance) P-C4' energy: -24.738
flat angles C4'-P-C4' energy: -28.236
flat angles P-C4'-P energy: -25.356
tors. eta vs tors. theta energy: -44.784
Dist. restrs. and SS energy: 0.519 (S_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: 198
Temperature: 1.350000
Total energy: -523.541129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.541129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.336079 (E_RNA)
where:
Base-Base interactions energy: -392.201
where: short stacking energy: -156.832
Base-Backbone interact. energy: -0.580
local terms energy: -131.554701
where:
bonds (distance) C4'-P energy: -23.250
bonds (distance) P-C4' energy: -11.546
flat angles C4'-P-C4' energy: -30.881
flat angles P-C4'-P energy: -22.170
tors. eta vs tors. theta energy: -43.708
Dist. restrs. and SS energy: 0.795 (S_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: 199
Temperature: 0.900000
Total energy: -585.577531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.577531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.805904 (E_RNA)
where:
Base-Base interactions energy: -424.250
where: short stacking energy: -164.696
Base-Backbone interact. energy: -0.889
local terms energy: -160.729361
where:
bonds (distance) C4'-P energy: -31.952
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -17.334
tors. eta vs tors. theta energy: -48.750
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -585.126045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.126045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.254463 (E_RNA)
where:
Base-Base interactions energy: -420.108
where: short stacking energy: -166.000
Base-Backbone interact. energy: -0.059
local terms energy: -165.088116
where:
bonds (distance) C4'-P energy: -28.755
bonds (distance) P-C4' energy: -30.253
flat angles C4'-P-C4' energy: -33.086
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -49.985
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: 3, replica: 3
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -579.071842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.071842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.143281 (E_RNA)
where:
Base-Base interactions energy: -422.560
where: short stacking energy: -171.228
Base-Backbone interact. energy: -0.021
local terms energy: -156.562781
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -27.986
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -27.628
tors. eta vs tors. theta energy: -48.217
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -571.926879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.926879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.199844 (E_RNA)
where:
Base-Base interactions energy: -416.152
where: short stacking energy: -166.369
Base-Backbone interact. energy: -0.005
local terms energy: -156.043220
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -20.594
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -28.741
tors. eta vs tors. theta energy: -47.997
Dist. restrs. and SS energy: 0.273 (S_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: 199
Temperature: 1.100000
Total energy: -565.021206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.021206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.156962 (E_RNA)
where:
Base-Base interactions energy: -418.040
where: short stacking energy: -165.587
Base-Backbone interact. energy: -0.166
local terms energy: -146.950662
where:
bonds (distance) C4'-P energy: -20.356
bonds (distance) P-C4' energy: -25.140
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -47.908
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: 6, replica: 2
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -537.954767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.954767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.109491 (E_RNA)
where:
Base-Base interactions energy: -400.214
where: short stacking energy: -152.973
Base-Backbone interact. energy: -0.080
local terms energy: -137.815780
where:
bonds (distance) C4'-P energy: -17.661
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -27.347
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -43.770
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: 7, replica: 7
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -553.264126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.264126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.528778 (E_RNA)
where:
Base-Base interactions energy: -408.230
where: short stacking energy: -156.386
Base-Backbone interact. energy: -0.050
local terms energy: -145.249021
where:
bonds (distance) C4'-P energy: -22.879
bonds (distance) P-C4' energy: -26.940
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -40.930
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -529.991086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.991086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.959378 (E_RNA)
where:
Base-Base interactions energy: -389.828
where: short stacking energy: -154.964
Base-Backbone interact. energy: -0.819
local terms energy: -140.312834
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -25.948
flat angles C4'-P-C4' energy: -29.616
flat angles P-C4'-P energy: -13.365
tors. eta vs tors. theta energy: -45.509
Dist. restrs. and SS energy: 0.968 (S_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: 199
Temperature: 1.300000
Total energy: -517.932467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.932467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.450101 (E_RNA)
where:
Base-Base interactions energy: -379.056
where: short stacking energy: -152.470
Base-Backbone interact. energy: -0.001
local terms energy: -139.956832
where:
bonds (distance) C4'-P energy: -17.441
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -28.300
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -45.008
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -517.316809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.316809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.069123 (E_RNA)
where:
Base-Base interactions energy: -372.038
where: short stacking energy: -135.673
Base-Backbone interact. energy: -0.080
local terms energy: -146.959907
where:
bonds (distance) C4'-P energy: -27.331
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -18.167
tors. eta vs tors. theta energy: -42.850
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -583.548799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.548799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.757817 (E_RNA)
where:
Base-Base interactions energy: -422.241
where: short stacking energy: -169.086
Base-Backbone interact. energy: -0.012
local terms energy: -161.504233
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -27.305
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -49.673
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: 2, replica: 6
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -587.051641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.051641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.179383 (E_RNA)
where:
Base-Base interactions energy: -429.293
where: short stacking energy: -163.844
Base-Backbone interact. energy: -0.002
local terms energy: -160.529961
where:
bonds (distance) C4'-P energy: -25.147
bonds (distance) P-C4' energy: -27.489
flat angles C4'-P-C4' energy: -35.845
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -49.203
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.646 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -574.400386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.400386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.802512 (E_RNA)
where:
Base-Base interactions energy: -416.377
where: short stacking energy: -164.547
Base-Backbone interact. energy: -0.094
local terms energy: -158.332025
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -30.359
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -48.351
Dist. restrs. and SS energy: 0.402 (S_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: 200
Temperature: 1.050000
Total energy: -566.075679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.075679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.328685 (E_RNA)
where:
Base-Base interactions energy: -417.000
where: short stacking energy: -164.418
Base-Backbone interact. energy: -0.002
local terms energy: -149.326547
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -16.509
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -27.137
tors. eta vs tors. theta energy: -49.023
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: 5
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -556.321024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.321024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.695155 (E_RNA)
where:
Base-Base interactions energy: -404.523
where: short stacking energy: -160.519
Base-Backbone interact. energy: -0.108
local terms energy: -152.142726
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -20.987
flat angles C4'-P-C4' energy: -31.705
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -44.277
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -534.736216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.736216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.901077 (E_RNA)
where:
Base-Base interactions energy: -385.805
where: short stacking energy: -147.675
Base-Backbone interact. energy: -0.909
local terms energy: -148.187755
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -32.424
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -40.007
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: 7, replica: 1
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -543.523076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.523076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.621148 (E_RNA)
where:
Base-Base interactions energy: -394.678
where: short stacking energy: -154.124
Base-Backbone interact. energy: -0.002
local terms energy: -148.941183
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -21.366
flat angles C4'-P-C4' energy: -33.765
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -43.351
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -539.656656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.656656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.873971 (E_RNA)
where:
Base-Base interactions energy: -397.816
where: short stacking energy: -149.068
Base-Backbone interact. energy: 0.632
local terms energy: -142.689673
where:
bonds (distance) C4'-P energy: -24.866
bonds (distance) P-C4' energy: -26.805
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -44.063
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: 9, replica: 9
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -530.899451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.899451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.447436 (E_RNA)
where:
Base-Base interactions energy: -388.637
where: short stacking energy: -154.504
Base-Backbone interact. energy: -0.013
local terms energy: -142.797241
where:
bonds (distance) C4'-P energy: -20.590
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -42.072
Dist. restrs. and SS energy: 0.548 (S_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: 200
Temperature: 1.350000
Total energy: -522.530420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.530420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.097255 (E_RNA)
where:
Base-Base interactions energy: -386.995
where: short stacking energy: -147.155
Base-Backbone interact. energy: -0.028
local terms energy: -136.074117
where:
bonds (distance) C4'-P energy: -24.057
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -21.957
flat angles P-C4'-P energy: -17.925
tors. eta vs tors. theta energy: -44.176
Dist. restrs. and SS energy: 0.567 (S_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: 201
Temperature: 0.900000
Total energy: -592.875529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.875529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.032767 (E_RNA)
where:
Base-Base interactions energy: -433.868
where: short stacking energy: -173.464
Base-Backbone interact. energy: -0.242
local terms energy: -158.923207
where:
bonds (distance) C4'-P energy: -23.800
bonds (distance) P-C4' energy: -32.400
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -49.936
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -579.756174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.756174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.224024 (E_RNA)
where:
Base-Base interactions energy: -413.324
where: short stacking energy: -167.163
Base-Backbone interact. energy: -0.173
local terms energy: -166.726763
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -25.670
tors. eta vs tors. theta energy: -51.026
Dist. restrs. and SS energy: 0.468 (S_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: 201
Temperature: 1.000000
Total energy: -567.764833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.764833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.809722 (E_RNA)
where:
Base-Base interactions energy: -414.058
where: short stacking energy: -160.675
Base-Backbone interact. energy: -0.002
local terms energy: -155.645884
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -49.317
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -565.117144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.117144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.485367 (E_RNA)
where:
Base-Base interactions energy: -405.961
where: short stacking energy: -165.503
Base-Backbone interact. energy: -0.043
local terms energy: -159.482066
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -28.849
flat angles C4'-P-C4' energy: -34.576
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -565.980964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.980964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.069225 (E_RNA)
where:
Base-Base interactions energy: -406.932
where: short stacking energy: -160.496
Base-Backbone interact. energy: -0.156
local terms energy: -159.602880
where:
bonds (distance) C4'-P energy: -31.106
bonds (distance) P-C4' energy: -30.302
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -46.060
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -542.849088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.849088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.135880 (E_RNA)
where:
Base-Base interactions energy: -395.384
where: short stacking energy: -152.595
Base-Backbone interact. energy: -0.047
local terms energy: -147.704106
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -25.287
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -41.379
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -530.296074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.296074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.591662 (E_RNA)
where:
Base-Base interactions energy: -386.283
where: short stacking energy: -149.471
Base-Backbone interact. energy: -0.017
local terms energy: -144.291537
where:
bonds (distance) C4'-P energy: -22.534
bonds (distance) P-C4' energy: -28.645
flat angles C4'-P-C4' energy: -29.462
flat angles P-C4'-P energy: -22.068
tors. eta vs tors. theta energy: -41.583
Dist. restrs. and SS energy: 0.296 (S_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: 201
Temperature: 1.250000
Total energy: -534.001500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.001500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.055922 (E_RNA)
where:
Base-Base interactions energy: -386.509
where: short stacking energy: -149.128
Base-Backbone interact. energy: -0.038
local terms energy: -147.508850
where:
bonds (distance) C4'-P energy: -23.170
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -21.749
tors. eta vs tors. theta energy: -42.707
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: 9, replica: 9
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -527.395116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.395116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.867959 (E_RNA)
where:
Base-Base interactions energy: -383.261
where: short stacking energy: -141.930
Base-Backbone interact. energy: -0.046
local terms energy: -144.560861
where:
bonds (distance) C4'-P energy: -30.972
bonds (distance) P-C4' energy: -23.374
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -38.880
Dist. restrs. and SS energy: 0.473 (S_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: 201
Temperature: 1.350000
Total energy: -519.782646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.782646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.154252 (E_RNA)
where:
Base-Base interactions energy: -392.313
where: short stacking energy: -145.879
Base-Backbone interact. energy: -0.385
local terms energy: -128.269629
where:
bonds (distance) C4'-P energy: -11.910
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -26.430
flat angles P-C4'-P energy: -17.289
tors. eta vs tors. theta energy: -45.793
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -594.647266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.647266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.852735 (E_RNA)
where:
Base-Base interactions energy: -424.832
where: short stacking energy: -171.509
Base-Backbone interact. energy: -0.007
local terms energy: -170.013932
where:
bonds (distance) C4'-P energy: -29.758
bonds (distance) P-C4' energy: -31.340
flat angles C4'-P-C4' energy: -34.058
flat angles P-C4'-P energy: -26.255
tors. eta vs tors. theta energy: -48.603
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -588.827723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.827723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.000894 (E_RNA)
where:
Base-Base interactions energy: -419.682
where: short stacking energy: -166.440
Base-Backbone interact. energy: -0.048
local terms energy: -169.271860
where:
bonds (distance) C4'-P energy: -29.455
bonds (distance) P-C4' energy: -31.354
flat angles C4'-P-C4' energy: -36.798
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -50.347
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: 3, replica: 5
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -578.557996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.557996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.688523 (E_RNA)
where:
Base-Base interactions energy: -424.422
where: short stacking energy: -164.998
Base-Backbone interact. energy: -0.005
local terms energy: -154.262032
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -28.635
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -46.652
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -572.079304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.079304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.628610 (E_RNA)
where:
Base-Base interactions energy: -418.729
where: short stacking energy: -169.013
Base-Backbone interact. energy: -0.073
local terms energy: -153.826597
where:
bonds (distance) C4'-P energy: -22.194
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -51.588
Dist. restrs. and SS energy: 0.549 (S_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: 202
Temperature: 1.100000
Total energy: -552.278285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.278285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.531883 (E_RNA)
where:
Base-Base interactions energy: -405.708
where: short stacking energy: -155.489
Base-Backbone interact. energy: -0.001
local terms energy: -146.823132
where:
bonds (distance) C4'-P energy: -16.194
bonds (distance) P-C4' energy: -26.272
flat angles C4'-P-C4' energy: -34.774
flat angles P-C4'-P energy: -22.818
tors. eta vs tors. theta energy: -46.765
Dist. restrs. and SS energy: 0.254 (S_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: 202
Temperature: 1.150000
Total energy: -551.205881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.205881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.598046 (E_RNA)
where:
Base-Base interactions energy: -403.195
where: short stacking energy: -159.489
Base-Backbone interact. energy: -0.150
local terms energy: -148.253708
where:
bonds (distance) C4'-P energy: -18.635
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -44.353
Dist. restrs. and SS energy: 0.392 (S_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: 202
Temperature: 1.200000
Total energy: -538.514508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.514508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.720029 (E_RNA)
where:
Base-Base interactions energy: -389.416
where: short stacking energy: -145.812
Base-Backbone interact. energy: -0.008
local terms energy: -149.295635
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -34.373
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -41.485
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: 8, replica: 2
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -529.830527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.830527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.094101 (E_RNA)
where:
Base-Base interactions energy: -392.437
where: short stacking energy: -150.131
Base-Backbone interact. energy: -0.336
local terms energy: -137.321354
where:
bonds (distance) C4'-P energy: -18.118
bonds (distance) P-C4' energy: -25.026
flat angles C4'-P-C4' energy: -28.194
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -45.891
Dist. restrs. and SS energy: 0.264 (S_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: 202
Temperature: 1.300000
Total energy: -518.704793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.704793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.318964 (E_RNA)
where:
Base-Base interactions energy: -387.874
where: short stacking energy: -150.874
Base-Backbone interact. energy: -0.001
local terms energy: -131.444463
where:
bonds (distance) C4'-P energy: -13.236
bonds (distance) P-C4' energy: -21.641
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -42.134
Dist. restrs. and SS energy: 0.614 (S_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: 202
Temperature: 1.350000
Total energy: -498.368228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.368228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.819881 (E_RNA)
where:
Base-Base interactions energy: -385.892
where: short stacking energy: -141.880
Base-Backbone interact. energy: 0.105
local terms energy: -113.032736
where:
bonds (distance) C4'-P energy: -18.978
bonds (distance) P-C4' energy: -15.926
flat angles C4'-P-C4' energy: -22.418
flat angles P-C4'-P energy: -13.215
tors. eta vs tors. theta energy: -42.495
Dist. restrs. and SS energy: 0.452 (S_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: 203
Temperature: 0.900000
Total energy: -595.558008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.558008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.705630 (E_RNA)
where:
Base-Base interactions energy: -435.605
where: short stacking energy: -175.581
Base-Backbone interact. energy: -0.002
local terms energy: -160.099260
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -51.025
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -580.646897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.646897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.877902 (E_RNA)
where:
Base-Base interactions energy: -418.365
where: short stacking energy: -171.405
Base-Backbone interact. energy: -0.002
local terms energy: -162.511522
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -27.868
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -27.033
tors. eta vs tors. theta energy: -49.579
Dist. restrs. and SS energy: 0.231 (S_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: 203
Temperature: 1.000000
Total energy: -566.306490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.306490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.801970 (E_RNA)
where:
Base-Base interactions energy: -417.412
where: short stacking energy: -167.330
Base-Backbone interact. energy: -0.001
local terms energy: -149.389700
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -23.402
flat angles C4'-P-C4' energy: -33.887
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -49.861
Dist. restrs. and SS energy: 0.495 (S_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: 203
Temperature: 1.050000
Total energy: -559.456971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.456971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.610590 (E_RNA)
where:
Base-Base interactions energy: -406.449
where: short stacking energy: -156.078
Base-Backbone interact. energy: -0.009
local terms energy: -153.152577
where:
bonds (distance) C4'-P energy: -24.611
bonds (distance) P-C4' energy: -31.847
flat angles C4'-P-C4' energy: -28.391
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -47.134
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: 5, replica: 4
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -563.043937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.043937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.141472 (E_RNA)
where:
Base-Base interactions energy: -410.018
where: short stacking energy: -161.062
Base-Backbone interact. energy: -0.079
local terms energy: -153.044671
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -25.334
flat angles C4'-P-C4' energy: -32.512
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -47.530
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -559.105417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.105417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.234720 (E_RNA)
where:
Base-Base interactions energy: -412.474
where: short stacking energy: -158.802
Base-Backbone interact. energy: -0.001
local terms energy: -146.759368
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -24.236
tors. eta vs tors. theta energy: -44.311
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: 7, replica: 1
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -544.294604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.294604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.459676 (E_RNA)
where:
Base-Base interactions energy: -397.285
where: short stacking energy: -152.611
Base-Backbone interact. energy: -0.006
local terms energy: -147.169476
where:
bonds (distance) C4'-P energy: -28.805
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -19.569
tors. eta vs tors. theta energy: -43.082
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -529.846195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.846195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.144473 (E_RNA)
where:
Base-Base interactions energy: -394.750
where: short stacking energy: -153.927
Base-Backbone interact. energy: -0.050
local terms energy: -137.944788
where:
bonds (distance) C4'-P energy: -25.204
bonds (distance) P-C4' energy: -24.702
flat angles C4'-P-C4' energy: -23.233
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -43.309
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -516.188550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.188550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.751154 (E_RNA)
where:
Base-Base interactions energy: -385.513
where: short stacking energy: -147.556
Base-Backbone interact. energy: -0.145
local terms energy: -131.093180
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -23.220
flat angles C4'-P-C4' energy: -27.114
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -42.357
Dist. restrs. and SS energy: 0.563 (S_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: 203
Temperature: 1.350000
Total energy: -516.145397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.145397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.472312 (E_RNA)
where:
Base-Base interactions energy: -382.068
where: short stacking energy: -146.090
Base-Backbone interact. energy: -0.186
local terms energy: -134.458914
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -22.791
flat angles C4'-P-C4' energy: -25.106
flat angles P-C4'-P energy: -16.276
tors. eta vs tors. theta energy: -43.798
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -579.195378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.195378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.354048 (E_RNA)
where:
Base-Base interactions energy: -412.789
where: short stacking energy: -161.663
Base-Backbone interact. energy: -0.001
local terms energy: -166.564564
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -33.696
flat angles P-C4'-P energy: -26.019
tors. eta vs tors. theta energy: -48.428
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -583.107343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.107343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.174730 (E_RNA)
where:
Base-Base interactions energy: -423.146
where: short stacking energy: -164.556
Base-Backbone interact. energy: -0.003
local terms energy: -161.332094
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -26.649
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -26.193
tors. eta vs tors. theta energy: -50.697
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -582.442282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.442282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.723077 (E_RNA)
where:
Base-Base interactions energy: -418.188
where: short stacking energy: -164.746
Base-Backbone interact. energy: -0.041
local terms energy: -165.160327
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -31.116
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -48.709
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -561.433960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.433960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.844035 (E_RNA)
where:
Base-Base interactions energy: -403.792
where: short stacking energy: -154.663
Base-Backbone interact. energy: -0.011
local terms energy: -158.040771
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -24.639
tors. eta vs tors. theta energy: -45.893
Dist. restrs. and SS energy: 0.410 (S_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: 204
Temperature: 1.100000
Total energy: -551.386128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.386128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.630682 (E_RNA)
where:
Base-Base interactions energy: -394.170
where: short stacking energy: -153.995
Base-Backbone interact. energy: -0.060
local terms energy: -158.521568
where:
bonds (distance) C4'-P energy: -29.312
bonds (distance) P-C4' energy: -28.218
flat angles C4'-P-C4' energy: -30.271
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -553.189149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.189149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.440656 (E_RNA)
where:
Base-Base interactions energy: -410.283
where: short stacking energy: -159.389
Base-Backbone interact. energy: -0.014
local terms energy: -143.143262
where:
bonds (distance) C4'-P energy: -25.636
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -24.398
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -45.077
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -544.481588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.481588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.105868 (E_RNA)
where:
Base-Base interactions energy: -401.624
where: short stacking energy: -158.715
Base-Backbone interact. energy: -0.165
local terms energy: -143.316492
where:
bonds (distance) C4'-P energy: -21.795
bonds (distance) P-C4' energy: -27.878
flat angles C4'-P-C4' energy: -24.112
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -48.841
Dist. restrs. and SS energy: 0.624 (S_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: 204
Temperature: 1.250000
Total energy: -523.607889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.607889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.089835 (E_RNA)
where:
Base-Base interactions energy: -387.912
where: short stacking energy: -143.181
Base-Backbone interact. energy: -0.001
local terms energy: -136.464283
where:
bonds (distance) C4'-P energy: -28.061
bonds (distance) P-C4' energy: -24.429
flat angles C4'-P-C4' energy: -23.126
flat angles P-C4'-P energy: -19.710
tors. eta vs tors. theta energy: -41.138
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -521.684813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.684813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.987190 (E_RNA)
where:
Base-Base interactions energy: -382.101
where: short stacking energy: -146.926
Base-Backbone interact. energy: -0.001
local terms energy: -139.885699
where:
bonds (distance) C4'-P energy: -17.847
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -45.857
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -501.106910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.106910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.160417 (E_RNA)
where:
Base-Base interactions energy: -383.249
where: short stacking energy: -151.112
Base-Backbone interact. energy: -0.078
local terms energy: -124.003413
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -14.125
flat angles C4'-P-C4' energy: -27.421
flat angles P-C4'-P energy: -11.355
tors. eta vs tors. theta energy: -47.210
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.170 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -592.716842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.716842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.748274 (E_RNA)
where:
Base-Base interactions energy: -431.514
where: short stacking energy: -171.919
Base-Backbone interact. energy: -0.211
local terms energy: -161.022886
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -25.338
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -50.353
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: 3
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -576.321311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.321311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.512691 (E_RNA)
where:
Base-Base interactions energy: -423.740
where: short stacking energy: -165.375
Base-Backbone interact. energy: 0.037
local terms energy: -153.516411
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -26.535
flat angles C4'-P-C4' energy: -27.130
flat angles P-C4'-P energy: -25.467
tors. eta vs tors. theta energy: -46.280
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -580.938004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.938004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.248782 (E_RNA)
where:
Base-Base interactions energy: -420.327
where: short stacking energy: -166.795
Base-Backbone interact. energy: -0.186
local terms energy: -161.477211
where:
bonds (distance) C4'-P energy: -28.906
bonds (distance) P-C4' energy: -29.418
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -48.273
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -564.695429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.695429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.747320 (E_RNA)
where:
Base-Base interactions energy: -412.074
where: short stacking energy: -160.181
Base-Backbone interact. energy: -0.284
local terms energy: -152.388893
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -47.345
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -560.654408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.654408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.801881 (E_RNA)
where:
Base-Base interactions energy: -409.979
where: short stacking energy: -165.388
Base-Backbone interact. energy: -0.632
local terms energy: -150.190559
where:
bonds (distance) C4'-P energy: -26.323
bonds (distance) P-C4' energy: -24.461
flat angles C4'-P-C4' energy: -28.238
flat angles P-C4'-P energy: -22.042
tors. eta vs tors. theta energy: -49.127
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -540.796998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.796998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.213922 (E_RNA)
where:
Base-Base interactions energy: -407.023
where: short stacking energy: -154.074
Base-Backbone interact. energy: -0.242
local terms energy: -133.949048
where:
bonds (distance) C4'-P energy: -15.391
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -31.261
flat angles P-C4'-P energy: -16.207
tors. eta vs tors. theta energy: -44.463
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -552.130624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.130624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.429774 (E_RNA)
where:
Base-Base interactions energy: -393.850
where: short stacking energy: -152.833
Base-Backbone interact. energy: -0.004
local terms energy: -158.575986
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -36.597
flat angles P-C4'-P energy: -23.095
tors. eta vs tors. theta energy: -44.834
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -529.836711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.836711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.911542 (E_RNA)
where:
Base-Base interactions energy: -387.938
where: short stacking energy: -142.165
Base-Backbone interact. energy: -0.199
local terms energy: -141.774757
where:
bonds (distance) C4'-P energy: -22.217
bonds (distance) P-C4' energy: -22.211
flat angles C4'-P-C4' energy: -29.785
flat angles P-C4'-P energy: -25.174
tors. eta vs tors. theta energy: -42.387
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -526.363709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.363709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.643283 (E_RNA)
where:
Base-Base interactions energy: -384.521
where: short stacking energy: -149.593
Base-Backbone interact. energy: -0.016
local terms energy: -142.106312
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -24.822
flat angles C4'-P-C4' energy: -25.959
flat angles P-C4'-P energy: -18.748
tors. eta vs tors. theta energy: -42.815
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -518.776149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.776149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.070881 (E_RNA)
where:
Base-Base interactions energy: -384.109
where: short stacking energy: -150.257
Base-Backbone interact. energy: -0.117
local terms energy: -135.214024
where:
bonds (distance) C4'-P energy: -19.590
bonds (distance) P-C4' energy: -26.608
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -42.805
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -597.518220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.518220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.589588 (E_RNA)
where:
Base-Base interactions energy: -434.540
where: short stacking energy: -175.178
Base-Backbone interact. energy: -0.000
local terms energy: -163.256186
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -28.884
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -26.910
tors. eta vs tors. theta energy: -50.573
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -572.599630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.599630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.688982 (E_RNA)
where:
Base-Base interactions energy: -423.316
where: short stacking energy: -169.956
Base-Backbone interact. energy: -0.010
local terms energy: -150.769113
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -32.007
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -49.674
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -567.688512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.688512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.167214 (E_RNA)
where:
Base-Base interactions energy: -411.090
where: short stacking energy: -163.392
Base-Backbone interact. energy: -0.012
local terms energy: -157.660822
where:
bonds (distance) C4'-P energy: -29.110
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -46.697
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -572.729142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.729142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.083860 (E_RNA)
where:
Base-Base interactions energy: -414.396
where: short stacking energy: -163.668
Base-Backbone interact. energy: -0.576
local terms energy: -158.112112
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -25.517
tors. eta vs tors. theta energy: -45.620
Dist. restrs. and SS energy: 0.355 (S_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: 206
Temperature: 1.100000
Total energy: -564.223935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.223935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.374347 (E_RNA)
where:
Base-Base interactions energy: -410.996
where: short stacking energy: -159.299
Base-Backbone interact. energy: -0.280
local terms energy: -153.912254
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -46.937
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -561.035303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.035303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.416942 (E_RNA)
where:
Base-Base interactions energy: -404.842
where: short stacking energy: -163.803
Base-Backbone interact. energy: -0.002
local terms energy: -156.573618
where:
bonds (distance) C4'-P energy: -31.348
bonds (distance) P-C4' energy: -26.033
flat angles C4'-P-C4' energy: -30.002
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -48.476
Dist. restrs. and SS energy: 0.382 (S_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: 206
Temperature: 1.200000
Total energy: -541.087475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.087475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.191776 (E_RNA)
where:
Base-Base interactions energy: -391.984
where: short stacking energy: -155.350
Base-Backbone interact. energy: -0.166
local terms energy: -149.041691
where:
bonds (distance) C4'-P energy: -25.064
bonds (distance) P-C4' energy: -27.483
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -18.993
tors. eta vs tors. theta energy: -47.149
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -547.594705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.594705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.827448 (E_RNA)
where:
Base-Base interactions energy: -407.680
where: short stacking energy: -162.151
Base-Backbone interact. energy: -0.436
local terms energy: -141.971650
where:
bonds (distance) C4'-P energy: -28.675
bonds (distance) P-C4' energy: -18.684
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -42.685
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -518.951788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.951788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.298914 (E_RNA)
where:
Base-Base interactions energy: -380.583
where: short stacking energy: -137.933
Base-Backbone interact. energy: -0.013
local terms energy: -138.702636
where:
bonds (distance) C4'-P energy: -21.840
bonds (distance) P-C4' energy: -27.987
flat angles C4'-P-C4' energy: -21.424
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -44.664
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -524.605169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.605169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.993575 (E_RNA)
where:
Base-Base interactions energy: -391.162
where: short stacking energy: -153.066
Base-Backbone interact. energy: -0.002
local terms energy: -135.949860
where:
bonds (distance) C4'-P energy: -12.493
bonds (distance) P-C4' energy: -30.246
flat angles C4'-P-C4' energy: -27.829
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -44.042
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -585.174725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.174725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.308512 (E_RNA)
where:
Base-Base interactions energy: -427.636
where: short stacking energy: -171.344
Base-Backbone interact. energy: -0.328
local terms energy: -157.344463
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -27.169
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -49.477
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -577.670211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.670211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.685067 (E_RNA)
where:
Base-Base interactions energy: -424.920
where: short stacking energy: -163.445
Base-Backbone interact. energy: -0.082
local terms energy: -152.683065
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -22.355
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -50.793
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -571.871560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.871560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.166547 (E_RNA)
where:
Base-Base interactions energy: -420.367
where: short stacking energy: -164.082
Base-Backbone interact. energy: -0.006
local terms energy: -152.777997
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -29.009
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -45.727
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -562.240261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.240261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.761916 (E_RNA)
where:
Base-Base interactions energy: -406.229
where: short stacking energy: -159.427
Base-Backbone interact. energy: -0.030
local terms energy: -156.502159
where:
bonds (distance) C4'-P energy: -25.253
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -50.027
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -563.081645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.081645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.561338 (E_RNA)
where:
Base-Base interactions energy: -411.670
where: short stacking energy: -162.928
Base-Backbone interact. energy: -0.003
local terms energy: -151.888414
where:
bonds (distance) C4'-P energy: -26.902
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -47.130
Dist. restrs. and SS energy: 0.480 (S_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: 207
Temperature: 1.150000
Total energy: -543.272480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.272480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.902878 (E_RNA)
where:
Base-Base interactions energy: -406.110
where: short stacking energy: -162.429
Base-Backbone interact. energy: -0.779
local terms energy: -137.013334
where:
bonds (distance) C4'-P energy: -21.031
bonds (distance) P-C4' energy: -18.148
flat angles C4'-P-C4' energy: -29.167
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -46.814
Dist. restrs. and SS energy: 0.630 (S_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: 207
Temperature: 1.200000
Total energy: -529.704562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.704562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.870141 (E_RNA)
where:
Base-Base interactions energy: -385.882
where: short stacking energy: -144.070
Base-Backbone interact. energy: -0.054
local terms energy: -143.933689
where:
bonds (distance) C4'-P energy: -29.953
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -25.850
flat angles P-C4'-P energy: -19.582
tors. eta vs tors. theta energy: -42.298
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -543.098029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.098029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.333309 (E_RNA)
where:
Base-Base interactions energy: -399.313
where: short stacking energy: -156.446
Base-Backbone interact. energy: -0.047
local terms energy: -143.973308
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -22.667
flat angles C4'-P-C4' energy: -27.742
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -46.471
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -504.739953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.739953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.421112 (E_RNA)
where:
Base-Base interactions energy: -377.685
where: short stacking energy: -143.161
Base-Backbone interact. energy: -0.022
local terms energy: -127.714834
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -24.288
flat angles C4'-P-C4' energy: -25.311
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -43.187
Dist. restrs. and SS energy: 0.681 (S_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: 207
Temperature: 1.350000
Total energy: -511.980984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.980984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.310384 (E_RNA)
where:
Base-Base interactions energy: -393.624
where: short stacking energy: -154.278
Base-Backbone interact. energy: -0.003
local terms energy: -118.683839
where:
bonds (distance) C4'-P energy: -9.342
bonds (distance) P-C4' energy: -19.318
flat angles C4'-P-C4' energy: -29.212
flat angles P-C4'-P energy: -15.629
tors. eta vs tors. theta energy: -45.182
Dist. restrs. and SS energy: 0.329 (S_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: 208
Temperature: 0.900000
Total energy: -586.679913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.679913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.088902 (E_RNA)
where:
Base-Base interactions energy: -425.613
where: short stacking energy: -165.447
Base-Backbone interact. energy: -0.001
local terms energy: -161.474251
where:
bonds (distance) C4'-P energy: -29.135
bonds (distance) P-C4' energy: -28.126
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -27.673
tors. eta vs tors. theta energy: -46.199
Dist. restrs. and SS energy: 0.409 (S_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: 208
Temperature: 0.950000
Total energy: -574.078211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.078211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.288281 (E_RNA)
where:
Base-Base interactions energy: -417.095
where: short stacking energy: -165.689
Base-Backbone interact. energy: -0.041
local terms energy: -157.256052
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -25.538
flat angles C4'-P-C4' energy: -34.594
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -48.808
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -572.502817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.502817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.027477 (E_RNA)
where:
Base-Base interactions energy: -415.157
where: short stacking energy: -157.421
Base-Backbone interact. energy: -0.005
local terms energy: -157.865593
where:
bonds (distance) C4'-P energy: -27.132
bonds (distance) P-C4' energy: -30.390
flat angles C4'-P-C4' energy: -27.889
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -47.972
Dist. restrs. and SS energy: 0.525 (S_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: 208
Temperature: 1.050000
Total energy: -558.881890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.881890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.913823 (E_RNA)
where:
Base-Base interactions energy: -410.746
where: short stacking energy: -161.647
Base-Backbone interact. energy: -0.001
local terms energy: -149.269565
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -25.638
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -44.104
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -556.027139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.027139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.350581 (E_RNA)
where:
Base-Base interactions energy: -397.575
where: short stacking energy: -156.880
Base-Backbone interact. energy: -0.002
local terms energy: -158.773010
where:
bonds (distance) C4'-P energy: -29.912
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -48.350
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -542.783660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.783660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.089591 (E_RNA)
where:
Base-Base interactions energy: -401.065
where: short stacking energy: -156.471
Base-Backbone interact. energy: -0.384
local terms energy: -141.640470
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -27.860
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -42.283
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -539.479209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.479209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.938272 (E_RNA)
where:
Base-Base interactions energy: -392.460
where: short stacking energy: -152.179
Base-Backbone interact. energy: -0.002
local terms energy: -147.476310
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -22.866
flat angles C4'-P-C4' energy: -29.292
flat angles P-C4'-P energy: -26.582
tors. eta vs tors. theta energy: -45.313
Dist. restrs. and SS energy: 0.459 (S_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: 208
Temperature: 1.250000
Total energy: -535.775000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.775000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.184732 (E_RNA)
where:
Base-Base interactions energy: -391.102
where: short stacking energy: -151.153
Base-Backbone interact. energy: -0.244
local terms energy: -145.193146
where:
bonds (distance) C4'-P energy: -27.033
bonds (distance) P-C4' energy: -23.041
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -16.996
tors. eta vs tors. theta energy: -46.999
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -510.616687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.616687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.183865 (E_RNA)
where:
Base-Base interactions energy: -385.880
where: short stacking energy: -150.153
Base-Backbone interact. energy: -0.135
local terms energy: -125.168784
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -12.273
flat angles C4'-P-C4' energy: -27.914
flat angles P-C4'-P energy: -15.890
tors. eta vs tors. theta energy: -43.907
Dist. restrs. and SS energy: 0.567 (S_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: 208
Temperature: 1.350000
Total energy: -532.739474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.739474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.149572 (E_RNA)
where:
Base-Base interactions energy: -394.495
where: short stacking energy: -156.343
Base-Backbone interact. energy: -0.173
local terms energy: -138.481316
where:
bonds (distance) C4'-P energy: -22.549
bonds (distance) P-C4' energy: -28.978
flat angles C4'-P-C4' energy: -27.064
flat angles P-C4'-P energy: -14.997
tors. eta vs tors. theta energy: -44.893
Dist. restrs. and SS energy: 0.410 (S_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: 209
Temperature: 0.900000
Total energy: -590.557633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.557633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.819826 (E_RNA)
where:
Base-Base interactions energy: -427.920
where: short stacking energy: -174.359
Base-Backbone interact. energy: -0.001
local terms energy: -163.725699
where:
bonds (distance) C4'-P energy: -31.460
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -47.765
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -571.410014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.410014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.625529 (E_RNA)
where:
Base-Base interactions energy: -418.642
where: short stacking energy: -163.422
Base-Backbone interact. energy: -0.955
local terms energy: -152.046220
where:
bonds (distance) C4'-P energy: -23.600
bonds (distance) P-C4' energy: -25.074
flat angles C4'-P-C4' energy: -31.032
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -46.750
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -568.839722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.839722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.978803 (E_RNA)
where:
Base-Base interactions energy: -414.380
where: short stacking energy: -157.975
Base-Backbone interact. energy: -0.134
local terms energy: -154.475726
where:
bonds (distance) C4'-P energy: -25.269
bonds (distance) P-C4' energy: -26.862
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -48.163
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -556.103329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.103329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.329370 (E_RNA)
where:
Base-Base interactions energy: -410.049
where: short stacking energy: -160.429
Base-Backbone interact. energy: -0.002
local terms energy: -146.278069
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -43.331
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: 5, replica: 5
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -564.753037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.753037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.968326 (E_RNA)
where:
Base-Base interactions energy: -413.918
where: short stacking energy: -161.271
Base-Backbone interact. energy: -0.001
local terms energy: -151.242946
where:
bonds (distance) C4'-P energy: -24.812
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -28.791
flat angles P-C4'-P energy: -23.721
tors. eta vs tors. theta energy: -46.028
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -542.285019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.285019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.965828 (E_RNA)
where:
Base-Base interactions energy: -392.979
where: short stacking energy: -151.972
Base-Backbone interact. energy: 0.234
local terms energy: -150.221068
where:
bonds (distance) C4'-P energy: -21.655
bonds (distance) P-C4' energy: -25.121
flat angles C4'-P-C4' energy: -34.068
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -48.229
Dist. restrs. and SS energy: 0.681 (S_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: 209
Temperature: 1.200000
Total energy: -546.725726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.725726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.265134 (E_RNA)
where:
Base-Base interactions energy: -409.492
where: short stacking energy: -161.111
Base-Backbone interact. energy: -0.047
local terms energy: -137.726567
where:
bonds (distance) C4'-P energy: -20.723
bonds (distance) P-C4' energy: -29.280
flat angles C4'-P-C4' energy: -27.429
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -42.014
Dist. restrs. and SS energy: 0.539 (S_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: 209
Temperature: 1.250000
Total energy: -515.418245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.418245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.629933 (E_RNA)
where:
Base-Base interactions energy: -383.747
where: short stacking energy: -146.024
Base-Backbone interact. energy: -0.217
local terms energy: -131.665201
where:
bonds (distance) C4'-P energy: -23.642
bonds (distance) P-C4' energy: -22.387
flat angles C4'-P-C4' energy: -28.404
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -45.345
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -524.338302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.338302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.516300 (E_RNA)
where:
Base-Base interactions energy: -385.108
where: short stacking energy: -145.547
Base-Backbone interact. energy: -0.003
local terms energy: -139.404984
where:
bonds (distance) C4'-P energy: -22.234
bonds (distance) P-C4' energy: -24.689
flat angles C4'-P-C4' energy: -26.484
flat angles P-C4'-P energy: -23.240
tors. eta vs tors. theta energy: -42.758
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -522.866261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.866261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.305297 (E_RNA)
where:
Base-Base interactions energy: -389.854
where: short stacking energy: -153.356
Base-Backbone interact. energy: -0.001
local terms energy: -133.449873
where:
bonds (distance) C4'-P energy: -19.379
bonds (distance) P-C4' energy: -22.545
flat angles C4'-P-C4' energy: -32.030
flat angles P-C4'-P energy: -16.556
tors. eta vs tors. theta energy: -42.939
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -591.488355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.488355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.633600 (E_RNA)
where:
Base-Base interactions energy: -430.126
where: short stacking energy: -171.624
Base-Backbone interact. energy: -0.001
local terms energy: -161.812587
where:
bonds (distance) C4'-P energy: -27.681
bonds (distance) P-C4' energy: -24.184
flat angles C4'-P-C4' energy: -34.380
flat angles P-C4'-P energy: -26.818
tors. eta vs tors. theta energy: -48.750
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -584.634385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.634385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.271897 (E_RNA)
where:
Base-Base interactions energy: -420.708
where: short stacking energy: -164.350
Base-Backbone interact. energy: -0.051
local terms energy: -165.510913
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -31.421
flat angles C4'-P-C4' energy: -30.285
flat angles P-C4'-P energy: -26.285
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -569.532230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.532230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.343999 (E_RNA)
where:
Base-Base interactions energy: -418.894
where: short stacking energy: -167.654
Base-Backbone interact. energy: -0.001
local terms energy: -151.449066
where:
bonds (distance) C4'-P energy: -23.488
bonds (distance) P-C4' energy: -27.691
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -47.275
Dist. restrs. and SS energy: 0.812 (S_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: 210
Temperature: 1.050000
Total energy: -568.413108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.413108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.644411 (E_RNA)
where:
Base-Base interactions energy: -415.074
where: short stacking energy: -163.678
Base-Backbone interact. energy: -0.002
local terms energy: -153.567599
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -29.830
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -44.958
Dist. restrs. and SS energy: 0.231 (S_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: 210
Temperature: 1.100000
Total energy: -568.190605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.190605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.332631 (E_RNA)
where:
Base-Base interactions energy: -404.385
where: short stacking energy: -159.689
Base-Backbone interact. energy: -0.042
local terms energy: -163.967592
where:
bonds (distance) C4'-P energy: -24.364
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -33.801
flat angles P-C4'-P energy: -26.926
tors. eta vs tors. theta energy: -50.273
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -563.366342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.366342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.421123 (E_RNA)
where:
Base-Base interactions energy: -404.590
where: short stacking energy: -156.126
Base-Backbone interact. energy: -0.000
local terms energy: -158.830908
where:
bonds (distance) C4'-P energy: -27.499
bonds (distance) P-C4' energy: -28.359
flat angles C4'-P-C4' energy: -28.559
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -49.164
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -539.252001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.252001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.735032 (E_RNA)
where:
Base-Base interactions energy: -401.076
where: short stacking energy: -159.185
Base-Backbone interact. energy: 1.079
local terms energy: -139.737713
where:
bonds (distance) C4'-P energy: -21.858
bonds (distance) P-C4' energy: -25.353
flat angles C4'-P-C4' energy: -27.806
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -46.097
Dist. restrs. and SS energy: 0.483 (S_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: 210
Temperature: 1.250000
Total energy: -527.468344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.468344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.146899 (E_RNA)
where:
Base-Base interactions energy: -391.473
where: short stacking energy: -147.665
Base-Backbone interact. energy: -0.493
local terms energy: -136.181843
where:
bonds (distance) C4'-P energy: -21.648
bonds (distance) P-C4' energy: -20.023
flat angles C4'-P-C4' energy: -29.398
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -45.858
Dist. restrs. and SS energy: 0.679 (S_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: 210
Temperature: 1.300000
Total energy: -529.923351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.923351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.093709 (E_RNA)
where:
Base-Base interactions energy: -393.140
where: short stacking energy: -154.786
Base-Backbone interact. energy: 0.253
local terms energy: -137.206958
where:
bonds (distance) C4'-P energy: -26.122
bonds (distance) P-C4' energy: -21.796
flat angles C4'-P-C4' energy: -26.232
flat angles P-C4'-P energy: -21.367
tors. eta vs tors. theta energy: -41.691
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: 10, replica: 9
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -518.576661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.576661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.130994 (E_RNA)
where:
Base-Base interactions energy: -390.207
where: short stacking energy: -147.036
Base-Backbone interact. energy: -0.002
local terms energy: -128.922216
where:
bonds (distance) C4'-P energy: -18.356
bonds (distance) P-C4' energy: -23.511
flat angles C4'-P-C4' energy: -27.105
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -41.231
Dist. restrs. and SS energy: 0.554 (S_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: 211
Temperature: 0.900000
Total energy: -585.687970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.687970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.824299 (E_RNA)
where:
Base-Base interactions energy: -420.278
where: short stacking energy: -165.606
Base-Backbone interact. energy: -0.002
local terms energy: -165.714910
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -30.525
flat angles C4'-P-C4' energy: -34.463
flat angles P-C4'-P energy: -27.057
tors. eta vs tors. theta energy: -48.263
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -566.713656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.713656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.954620 (E_RNA)
where:
Base-Base interactions energy: -412.126
where: short stacking energy: -156.261
Base-Backbone interact. energy: -0.444
local terms energy: -154.384651
where:
bonds (distance) C4'-P energy: -28.257
bonds (distance) P-C4' energy: -32.280
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -44.315
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: 3, replica: 6
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -571.986731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.986731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.345473 (E_RNA)
where:
Base-Base interactions energy: -416.016
where: short stacking energy: -165.507
Base-Backbone interact. energy: -0.043
local terms energy: -157.582339
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -27.814
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -23.518
tors. eta vs tors. theta energy: -50.390
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -566.782839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.782839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.040931 (E_RNA)
where:
Base-Base interactions energy: -412.311
where: short stacking energy: -161.219
Base-Backbone interact. energy: -0.122
local terms energy: -154.956216
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -46.325
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -553.190927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.190927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.334740 (E_RNA)
where:
Base-Base interactions energy: -412.353
where: short stacking energy: -159.080
Base-Backbone interact. energy: -0.002
local terms energy: -140.980128
where:
bonds (distance) C4'-P energy: -22.235
bonds (distance) P-C4' energy: -21.914
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -21.958
tors. eta vs tors. theta energy: -42.573
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -536.468753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.468753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.750442 (E_RNA)
where:
Base-Base interactions energy: -391.486
where: short stacking energy: -148.197
Base-Backbone interact. energy: -0.140
local terms energy: -145.124066
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -25.441
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -17.410
tors. eta vs tors. theta energy: -43.371
Dist. restrs. and SS energy: 0.282 (S_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: 211
Temperature: 1.200000
Total energy: -543.588317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.588317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.865182 (E_RNA)
where:
Base-Base interactions energy: -394.470
where: short stacking energy: -161.044
Base-Backbone interact. energy: -0.222
local terms energy: -150.995587
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -25.605
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -49.689
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -545.821404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.821404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.237587 (E_RNA)
where:
Base-Base interactions energy: -391.176
where: short stacking energy: -150.671
Base-Backbone interact. energy: -0.006
local terms energy: -155.056331
where:
bonds (distance) C4'-P energy: -29.709
bonds (distance) P-C4' energy: -29.979
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -20.764
tors. eta vs tors. theta energy: -45.219
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: 9, replica: 2
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -512.007258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.007258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.241133 (E_RNA)
where:
Base-Base interactions energy: -388.724
where: short stacking energy: -144.361
Base-Backbone interact. energy: -0.017
local terms energy: -123.500279
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -23.830
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -36.904
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -512.205166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.205166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.076755 (E_RNA)
where:
Base-Base interactions energy: -368.299
where: short stacking energy: -147.645
Base-Backbone interact. energy: -0.002
local terms energy: -145.115484
where:
bonds (distance) C4'-P energy: -24.492
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -16.805
tors. eta vs tors. theta energy: -47.031
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -580.913372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.913372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.106296 (E_RNA)
where:
Base-Base interactions energy: -425.697
where: short stacking energy: -165.009
Base-Backbone interact. energy: -0.083
local terms energy: -155.325929
where:
bonds (distance) C4'-P energy: -30.616
bonds (distance) P-C4' energy: -30.330
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: -45.534
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: 2, replica: 3
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -582.722005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.722005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.782335 (E_RNA)
where:
Base-Base interactions energy: -426.586
where: short stacking energy: -166.840
Base-Backbone interact. energy: -0.238
local terms energy: -158.142047
where:
bonds (distance) C4'-P energy: -24.395
bonds (distance) P-C4' energy: -27.899
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -49.207
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -572.165359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.165359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.329501 (E_RNA)
where:
Base-Base interactions energy: -419.941
where: short stacking energy: -165.023
Base-Backbone interact. energy: 0.859
local terms energy: -153.247542
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -25.326
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -20.971
tors. eta vs tors. theta energy: -48.644
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: 4, replica: 6
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -563.895236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.895236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.199828 (E_RNA)
where:
Base-Base interactions energy: -406.711
where: short stacking energy: -160.532
Base-Backbone interact. energy: -0.001
local terms energy: -157.558981
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -45.827
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -559.776731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.776731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.858562 (E_RNA)
where:
Base-Base interactions energy: -401.964
where: short stacking energy: -154.819
Base-Backbone interact. energy: -0.161
local terms energy: -157.734081
where:
bonds (distance) C4'-P energy: -28.400
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -28.395
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -46.621
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: 8
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -547.917811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.917811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.391535 (E_RNA)
where:
Base-Base interactions energy: -407.400
where: short stacking energy: -161.708
Base-Backbone interact. energy: -0.001
local terms energy: -144.269898
where:
bonds (distance) C4'-P energy: -21.945
bonds (distance) P-C4' energy: -23.510
flat angles C4'-P-C4' energy: -29.146
flat angles P-C4'-P energy: -24.518
tors. eta vs tors. theta energy: -45.152
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.280 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -559.405739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.405739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.958868 (E_RNA)
where:
Base-Base interactions energy: -405.956
where: short stacking energy: -166.784
Base-Backbone interact. energy: -0.017
local terms energy: -154.977773
where:
bonds (distance) C4'-P energy: -17.670
bonds (distance) P-C4' energy: -27.686
flat angles C4'-P-C4' energy: -36.758
flat angles P-C4'-P energy: -21.877
tors. eta vs tors. theta energy: -50.986
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -523.048995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.048995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.568223 (E_RNA)
where:
Base-Base interactions energy: -378.068
where: short stacking energy: -146.147
Base-Backbone interact. energy: -0.068
local terms energy: -145.432111
where:
bonds (distance) C4'-P energy: -21.977
bonds (distance) P-C4' energy: -25.867
flat angles C4'-P-C4' energy: -28.799
flat angles P-C4'-P energy: -23.204
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.519 (S_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: 212
Temperature: 1.300000
Total energy: -521.457424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.457424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.557104 (E_RNA)
where:
Base-Base interactions energy: -397.282
where: short stacking energy: -154.790
Base-Backbone interact. energy: -0.007
local terms energy: -124.268122
where:
bonds (distance) C4'-P energy: -7.203
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -43.337
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -510.763392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.763392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.158207 (E_RNA)
where:
Base-Base interactions energy: -389.160
where: short stacking energy: -152.958
Base-Backbone interact. energy: -0.177
local terms energy: -121.821261
where:
bonds (distance) C4'-P energy: -20.232
bonds (distance) P-C4' energy: -25.501
flat angles C4'-P-C4' energy: -25.848
flat angles P-C4'-P energy: -7.679
tors. eta vs tors. theta energy: -42.562
Dist. restrs. and SS energy: 0.395 (S_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: 213
Temperature: 0.900000
Total energy: -580.798600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.798600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.846325 (E_RNA)
where:
Base-Base interactions energy: -415.093
where: short stacking energy: -164.748
Base-Backbone interact. energy: -0.008
local terms energy: -165.745708
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -30.311
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -24.837
tors. eta vs tors. theta energy: -47.280
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: 3
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -581.246790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.246790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.648915 (E_RNA)
where:
Base-Base interactions energy: -421.241
where: short stacking energy: -162.995
Base-Backbone interact. energy: -0.004
local terms energy: -162.679420
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -49.607
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -564.270412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.270412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.541832 (E_RNA)
where:
Base-Base interactions energy: -406.064
where: short stacking energy: -160.536
Base-Backbone interact. energy: -0.221
local terms energy: -158.257307
where:
bonds (distance) C4'-P energy: -24.408
bonds (distance) P-C4' energy: -27.732
flat angles C4'-P-C4' energy: -34.479
flat angles P-C4'-P energy: -26.780
tors. eta vs tors. theta energy: -44.857
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: 4, replica: 1
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -562.961890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.961890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.230900 (E_RNA)
where:
Base-Base interactions energy: -420.376
where: short stacking energy: -161.395
Base-Backbone interact. energy: -0.055
local terms energy: -142.800328
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -29.901
flat angles P-C4'-P energy: -15.980
tors. eta vs tors. theta energy: -45.647
Dist. restrs. and SS energy: 0.269 (S_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: 213
Temperature: 1.100000
Total energy: -564.934773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.934773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.523832 (E_RNA)
where:
Base-Base interactions energy: -412.174
where: short stacking energy: -159.792
Base-Backbone interact. energy: -0.009
local terms energy: -153.340097
where:
bonds (distance) C4'-P energy: -21.008
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -32.118
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -49.394
Dist. restrs. and SS energy: 0.589 (S_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: 213
Temperature: 1.150000
Total energy: -555.537416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.537416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.028348 (E_RNA)
where:
Base-Base interactions energy: -412.187
where: short stacking energy: -162.253
Base-Backbone interact. energy: -0.012
local terms energy: -143.829607
where:
bonds (distance) C4'-P energy: -21.363
bonds (distance) P-C4' energy: -23.585
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -19.970
tors. eta vs tors. theta energy: -48.019
Dist. restrs. and SS energy: 0.491 (S_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: 213
Temperature: 1.200000
Total energy: -548.924445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.924445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.269503 (E_RNA)
where:
Base-Base interactions energy: -404.479
where: short stacking energy: -151.936
Base-Backbone interact. energy: -0.101
local terms energy: -144.689636
where:
bonds (distance) C4'-P energy: -23.645
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -17.229
tors. eta vs tors. theta energy: -48.575
Dist. restrs. and SS energy: 0.345 (S_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: 213
Temperature: 1.250000
Total energy: -530.113138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.113138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.222200 (E_RNA)
where:
Base-Base interactions energy: -388.308
where: short stacking energy: -150.921
Base-Backbone interact. energy: -0.164
local terms energy: -141.750418
where:
bonds (distance) C4'-P energy: -21.413
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -17.590
tors. eta vs tors. theta energy: -45.449
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: 9
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -526.364785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.364785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.789378 (E_RNA)
where:
Base-Base interactions energy: -380.097
where: short stacking energy: -148.252
Base-Backbone interact. energy: -0.002
local terms energy: -146.690331
where:
bonds (distance) C4'-P energy: -24.448
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -27.929
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -47.153
Dist. restrs. and SS energy: 0.425 (S_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: 213
Temperature: 1.350000
Total energy: -521.161978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.161978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.586302 (E_RNA)
where:
Base-Base interactions energy: -382.837
where: short stacking energy: -148.394
Base-Backbone interact. energy: -0.006
local terms energy: -138.743992
where:
bonds (distance) C4'-P energy: -21.969
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -45.902
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -592.284289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.284289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.354506 (E_RNA)
where:
Base-Base interactions energy: -434.482
where: short stacking energy: -172.541
Base-Backbone interact. energy: -0.361
local terms energy: -160.369718
where:
bonds (distance) C4'-P energy: -25.439
bonds (distance) P-C4' energy: -27.196
flat angles C4'-P-C4' energy: -33.721
flat angles P-C4'-P energy: -25.269
tors. eta vs tors. theta energy: -48.746
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -580.443375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.443375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.670911 (E_RNA)
where:
Base-Base interactions energy: -419.091
where: short stacking energy: -166.553
Base-Backbone interact. energy: -0.241
local terms energy: -161.339173
where:
bonds (distance) C4'-P energy: -27.802
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -32.738
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -47.821
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -567.557769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.557769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.212878 (E_RNA)
where:
Base-Base interactions energy: -418.174
where: short stacking energy: -168.202
Base-Backbone interact. energy: -0.118
local terms energy: -149.920533
where:
bonds (distance) C4'-P energy: -19.626
bonds (distance) P-C4' energy: -32.187
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -48.074
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -573.540801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.540801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.806482 (E_RNA)
where:
Base-Base interactions energy: -416.767
where: short stacking energy: -162.814
Base-Backbone interact. energy: -0.001
local terms energy: -157.039228
where:
bonds (distance) C4'-P energy: -25.925
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -35.195
flat angles P-C4'-P energy: -22.279
tors. eta vs tors. theta energy: -48.346
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -548.789154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.789154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.132201 (E_RNA)
where:
Base-Base interactions energy: -401.818
where: short stacking energy: -158.841
Base-Backbone interact. energy: -0.046
local terms energy: -147.267562
where:
bonds (distance) C4'-P energy: -27.013
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -24.522
tors. eta vs tors. theta energy: -49.676
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -559.512144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.512144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.795348 (E_RNA)
where:
Base-Base interactions energy: -401.162
where: short stacking energy: -156.543
Base-Backbone interact. energy: -0.003
local terms energy: -158.630319
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -48.213
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: 7, replica: 4
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -549.943887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.943887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.348769 (E_RNA)
where:
Base-Base interactions energy: -398.228
where: short stacking energy: -150.353
Base-Backbone interact. energy: -0.011
local terms energy: -152.109261
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -32.169
flat angles P-C4'-P energy: -20.282
tors. eta vs tors. theta energy: -47.839
Dist. restrs. and SS energy: 0.405 (S_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: 214
Temperature: 1.250000
Total energy: -532.485019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.485019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.528729 (E_RNA)
where:
Base-Base interactions energy: -395.962
where: short stacking energy: -153.416
Base-Backbone interact. energy: -0.144
local terms energy: -137.334698
where:
bonds (distance) C4'-P energy: -16.559
bonds (distance) P-C4' energy: -25.676
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -42.615
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -529.120553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.120553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.320795 (E_RNA)
where:
Base-Base interactions energy: -385.019
where: short stacking energy: -144.983
Base-Backbone interact. energy: -0.166
local terms energy: -144.157197
where:
bonds (distance) C4'-P energy: -19.594
bonds (distance) P-C4' energy: -25.660
flat angles C4'-P-C4' energy: -34.495
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -40.998
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -521.506519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.506519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.024909 (E_RNA)
where:
Base-Base interactions energy: -381.398
where: short stacking energy: -146.335
Base-Backbone interact. energy: -0.044
local terms energy: -140.583164
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -22.449
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -39.246
Dist. restrs. and SS energy: 0.518 (S_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: 215
Temperature: 0.900000
Total energy: -585.595868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.595868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.706977 (E_RNA)
where:
Base-Base interactions energy: -416.678
where: short stacking energy: -162.304
Base-Backbone interact. energy: -0.003
local terms energy: -169.918467
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -33.259
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -26.834
tors. eta vs tors. theta energy: -48.355
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -582.209649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.209649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.624360 (E_RNA)
where:
Base-Base interactions energy: -422.964
where: short stacking energy: -171.557
Base-Backbone interact. energy: -0.023
local terms energy: -159.637244
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -25.606
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 0.415 (S_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: 215
Temperature: 1.000000
Total energy: -570.388037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.388037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.593131 (E_RNA)
where:
Base-Base interactions energy: -413.355
where: short stacking energy: -162.156
Base-Backbone interact. energy: -0.012
local terms energy: -157.225906
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -28.198
flat angles C4'-P-C4' energy: -31.531
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -48.984
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -561.042138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.042138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.382166 (E_RNA)
where:
Base-Base interactions energy: -403.589
where: short stacking energy: -157.738
Base-Backbone interact. energy: -0.010
local terms energy: -157.782278
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -48.606
Dist. restrs. and SS energy: 0.340 (S_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: 215
Temperature: 1.100000
Total energy: -548.073823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.073823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.320553 (E_RNA)
where:
Base-Base interactions energy: -403.186
where: short stacking energy: -156.741
Base-Backbone interact. energy: -0.125
local terms energy: -145.010343
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -43.575
Dist. restrs. and SS energy: 0.247 (S_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: 215
Temperature: 1.150000
Total energy: -544.187940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.187940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.415523 (E_RNA)
where:
Base-Base interactions energy: -398.388
where: short stacking energy: -152.965
Base-Backbone interact. energy: -0.006
local terms energy: -146.022461
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -27.753
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -41.065
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -526.878743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.878743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.175956 (E_RNA)
where:
Base-Base interactions energy: -387.305
where: short stacking energy: -148.066
Base-Backbone interact. energy: -0.002
local terms energy: -139.869280
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -24.298
flat angles C4'-P-C4' energy: -26.505
flat angles P-C4'-P energy: -18.430
tors. eta vs tors. theta energy: -45.782
Dist. restrs. and SS energy: 0.297 (S_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: 215
Temperature: 1.250000
Total energy: -534.309720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.309720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.879454 (E_RNA)
where:
Base-Base interactions energy: -398.805
where: short stacking energy: -156.863
Base-Backbone interact. energy: -0.005
local terms energy: -136.069845
where:
bonds (distance) C4'-P energy: -18.056
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -25.041
flat angles P-C4'-P energy: -17.928
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 0.570 (S_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: 215
Temperature: 1.300000
Total energy: -525.263583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.263583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.397471 (E_RNA)
where:
Base-Base interactions energy: -380.034
where: short stacking energy: -140.053
Base-Backbone interact. energy: -0.008
local terms energy: -145.355574
where:
bonds (distance) C4'-P energy: -28.273
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -25.173
flat angles P-C4'-P energy: -19.492
tors. eta vs tors. theta energy: -43.614
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -520.270870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.270870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.748538 (E_RNA)
where:
Base-Base interactions energy: -385.877
where: short stacking energy: -159.145
Base-Backbone interact. energy: -0.017
local terms energy: -134.854680
where:
bonds (distance) C4'-P energy: -21.419
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -17.700
tors. eta vs tors. theta energy: -41.223
Dist. restrs. and SS energy: 0.478 (S_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: 216
Temperature: 0.900000
Total energy: -584.143435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.143435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.317611 (E_RNA)
where:
Base-Base interactions energy: -422.926
where: short stacking energy: -164.755
Base-Backbone interact. energy: -0.006
local terms energy: -161.676376
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -34.301
flat angles P-C4'-P energy: -25.973
tors. eta vs tors. theta energy: -49.073
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -581.594979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.594979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.655242 (E_RNA)
where:
Base-Base interactions energy: -422.862
where: short stacking energy: -163.765
Base-Backbone interact. energy: -0.007
local terms energy: -159.863905
where:
bonds (distance) C4'-P energy: -29.477
bonds (distance) P-C4' energy: -25.878
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -47.892
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -572.475287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.475287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.953978 (E_RNA)
where:
Base-Base interactions energy: -418.266
where: short stacking energy: -158.906
Base-Backbone interact. energy: 1.075
local terms energy: -155.762718
where:
bonds (distance) C4'-P energy: -26.429
bonds (distance) P-C4' energy: -27.831
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -44.963
Dist. restrs. and SS energy: 0.479 (S_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: 216
Temperature: 1.050000
Total energy: -567.207900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.207900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.265374 (E_RNA)
where:
Base-Base interactions energy: -408.093
where: short stacking energy: -162.095
Base-Backbone interact. energy: -0.001
local terms energy: -159.171650
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -24.415
tors. eta vs tors. theta energy: -48.301
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -563.403123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.403123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.698228 (E_RNA)
where:
Base-Base interactions energy: -413.854
where: short stacking energy: -165.633
Base-Backbone interact. energy: -0.016
local terms energy: -149.828406
where:
bonds (distance) C4'-P energy: -16.295
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -34.204
flat angles P-C4'-P energy: -23.432
tors. eta vs tors. theta energy: -51.371
Dist. restrs. and SS energy: 0.295 (S_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: 216
Temperature: 1.150000
Total energy: -550.647170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.647170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.928428 (E_RNA)
where:
Base-Base interactions energy: -409.915
where: short stacking energy: -156.834
Base-Backbone interact. energy: -0.147
local terms energy: -140.865779
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -26.154
flat angles P-C4'-P energy: -24.775
tors. eta vs tors. theta energy: -39.714
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: 8
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -533.936736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.936736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.443657 (E_RNA)
where:
Base-Base interactions energy: -394.790
where: short stacking energy: -156.669
Base-Backbone interact. energy: -0.004
local terms energy: -139.649781
where:
bonds (distance) C4'-P energy: -16.919
bonds (distance) P-C4' energy: -31.423
flat angles C4'-P-C4' energy: -27.646
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -41.744
Dist. restrs. and SS energy: 0.507 (S_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: 216
Temperature: 1.250000
Total energy: -539.798905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.798905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.352131 (E_RNA)
where:
Base-Base interactions energy: -398.455
where: short stacking energy: -166.014
Base-Backbone interact. energy: -0.504
local terms energy: -141.706629
where:
bonds (distance) C4'-P energy: -17.425
bonds (distance) P-C4' energy: -22.679
flat angles C4'-P-C4' energy: -29.973
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -47.201
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -528.510816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.510816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.694546 (E_RNA)
where:
Base-Base interactions energy: -388.375
where: short stacking energy: -149.865
Base-Backbone interact. energy: -0.001
local terms energy: -140.318425
where:
bonds (distance) C4'-P energy: -22.725
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -23.507
flat angles P-C4'-P energy: -20.789
tors. eta vs tors. theta energy: -46.143
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -516.187971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.187971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.274212 (E_RNA)
where:
Base-Base interactions energy: -382.985
where: short stacking energy: -149.307
Base-Backbone interact. energy: -0.447
local terms energy: -133.842248
where:
bonds (distance) C4'-P energy: -22.683
bonds (distance) P-C4' energy: -18.046
flat angles C4'-P-C4' energy: -30.708
flat angles P-C4'-P energy: -17.833
tors. eta vs tors. theta energy: -44.571
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -582.672160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.672160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.772578 (E_RNA)
where:
Base-Base interactions energy: -424.729
where: short stacking energy: -172.607
Base-Backbone interact. energy: -0.640
local terms energy: -157.561000
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -29.200
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -46.328
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -583.178337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.178337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.235629 (E_RNA)
where:
Base-Base interactions energy: -418.483
where: short stacking energy: -165.063
Base-Backbone interact. energy: -0.010
local terms energy: -165.757418
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -35.052
flat angles P-C4'-P energy: -25.404
tors. eta vs tors. theta energy: -47.258
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -570.882423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.882423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.233825 (E_RNA)
where:
Base-Base interactions energy: -410.852
where: short stacking energy: -167.351
Base-Backbone interact. energy: -0.291
local terms energy: -160.090942
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -25.030
flat angles C4'-P-C4' energy: -33.753
flat angles P-C4'-P energy: -24.257
tors. eta vs tors. theta energy: -48.357
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: 4, replica: 4
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -560.899457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.899457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.465506 (E_RNA)
where:
Base-Base interactions energy: -409.150
where: short stacking energy: -167.618
Base-Backbone interact. energy: -0.281
local terms energy: -152.034827
where:
bonds (distance) C4'-P energy: -20.619
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -34.123
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -48.435
Dist. restrs. and SS energy: 0.566 (S_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: 217
Temperature: 1.100000
Total energy: -551.596581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.596581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.105761 (E_RNA)
where:
Base-Base interactions energy: -405.675
where: short stacking energy: -159.017
Base-Backbone interact. energy: -0.001
local terms energy: -146.839084
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -23.496
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -45.341
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -547.163099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.163099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.247815 (E_RNA)
where:
Base-Base interactions energy: -405.002
where: short stacking energy: -158.666
Base-Backbone interact. energy: -0.302
local terms energy: -141.943280
where:
bonds (distance) C4'-P energy: -21.773
bonds (distance) P-C4' energy: -23.564
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -18.519
tors. eta vs tors. theta energy: -48.031
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -536.017147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.017147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.248271 (E_RNA)
where:
Base-Base interactions energy: -391.330
where: short stacking energy: -153.134
Base-Backbone interact. energy: -0.281
local terms energy: -144.637721
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -24.191
flat angles C4'-P-C4' energy: -28.739
flat angles P-C4'-P energy: -20.595
tors. eta vs tors. theta energy: -43.625
Dist. restrs. and SS energy: 0.231 (S_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: 217
Temperature: 1.250000
Total energy: -530.471900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.471900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.652583 (E_RNA)
where:
Base-Base interactions energy: -385.065
where: short stacking energy: -153.889
Base-Backbone interact. energy: -0.005
local terms energy: -145.582648
where:
bonds (distance) C4'-P energy: -18.451
bonds (distance) P-C4' energy: -27.247
flat angles C4'-P-C4' energy: -29.338
flat angles P-C4'-P energy: -24.504
tors. eta vs tors. theta energy: -46.042
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: 9, replica: 6
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -521.278227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.278227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.890832 (E_RNA)
where:
Base-Base interactions energy: -388.853
where: short stacking energy: -152.857
Base-Backbone interact. energy: -0.069
local terms energy: -133.860357
where:
bonds (distance) C4'-P energy: -22.876
bonds (distance) P-C4' energy: -21.912
flat angles C4'-P-C4' energy: -22.173
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -513.872714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.872714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.250855 (E_RNA)
where:
Base-Base interactions energy: -373.629
where: short stacking energy: -136.915
Base-Backbone interact. energy: 0.056
local terms energy: -140.678033
where:
bonds (distance) C4'-P energy: -21.750
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -30.525
flat angles P-C4'-P energy: -18.344
tors. eta vs tors. theta energy: -43.017
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -585.871346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.871346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.263033 (E_RNA)
where:
Base-Base interactions energy: -420.269
where: short stacking energy: -169.751
Base-Backbone interact. energy: -0.001
local terms energy: -166.483135
where:
bonds (distance) C4'-P energy: -26.900
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -35.032
flat angles P-C4'-P energy: -27.157
tors. eta vs tors. theta energy: -48.885
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -577.292536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.292536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.514582 (E_RNA)
where:
Base-Base interactions energy: -424.792
where: short stacking energy: -169.442
Base-Backbone interact. energy: -0.003
local terms energy: -152.719530
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -25.506
flat angles C4'-P-C4' energy: -28.129
flat angles P-C4'-P energy: -28.045
tors. eta vs tors. theta energy: -47.377
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: 3, replica: 4
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -571.145093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.145093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.406429 (E_RNA)
where:
Base-Base interactions energy: -410.670
where: short stacking energy: -159.424
Base-Backbone interact. energy: -0.385
local terms energy: -160.351302
where:
bonds (distance) C4'-P energy: -22.688
bonds (distance) P-C4' energy: -32.555
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -24.403
tors. eta vs tors. theta energy: -48.111
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -569.696126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.696126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.044226 (E_RNA)
where:
Base-Base interactions energy: -410.868
where: short stacking energy: -164.582
Base-Backbone interact. energy: -0.041
local terms energy: -159.265866
where:
bonds (distance) C4'-P energy: -25.771
bonds (distance) P-C4' energy: -27.624
flat angles C4'-P-C4' energy: -32.507
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -51.442
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -555.479284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.479284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.665812 (E_RNA)
where:
Base-Base interactions energy: -412.193
where: short stacking energy: -162.324
Base-Backbone interact. energy: -0.002
local terms energy: -143.470293
where:
bonds (distance) C4'-P energy: -25.637
bonds (distance) P-C4' energy: -20.745
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -46.896
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -543.687765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.687765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.020189 (E_RNA)
where:
Base-Base interactions energy: -398.199
where: short stacking energy: -155.484
Base-Backbone interact. energy: -0.190
local terms energy: -145.735226
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -32.089
flat angles C4'-P-C4' energy: -23.524
flat angles P-C4'-P energy: -17.208
tors. eta vs tors. theta energy: -43.904
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -530.025165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.025165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.403580 (E_RNA)
where:
Base-Base interactions energy: -380.984
where: short stacking energy: -144.816
Base-Backbone interact. energy: 1.311
local terms energy: -150.730476
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -33.380
flat angles C4'-P-C4' energy: -26.648
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -42.714
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -520.654074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.654074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.010684 (E_RNA)
where:
Base-Base interactions energy: -390.225
where: short stacking energy: -156.023
Base-Backbone interact. energy: -0.001
local terms energy: -130.784566
where:
bonds (distance) C4'-P energy: -18.241
bonds (distance) P-C4' energy: -23.751
flat angles C4'-P-C4' energy: -26.808
flat angles P-C4'-P energy: -15.514
tors. eta vs tors. theta energy: -46.471
Dist. restrs. and SS energy: 0.357 (S_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: 218
Temperature: 1.300000
Total energy: -520.587412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.587412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.940657 (E_RNA)
where:
Base-Base interactions energy: -388.389
where: short stacking energy: -148.050
Base-Backbone interact. energy: -0.028
local terms energy: -132.523174
where:
bonds (distance) C4'-P energy: -26.858
bonds (distance) P-C4' energy: -27.686
flat angles C4'-P-C4' energy: -22.064
flat angles P-C4'-P energy: -13.048
tors. eta vs tors. theta energy: -42.867
Dist. restrs. and SS energy: 0.353 (S_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: 218
Temperature: 1.350000
Total energy: -521.890620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.890620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.487995 (E_RNA)
where:
Base-Base interactions energy: -390.453
where: short stacking energy: -153.729
Base-Backbone interact. energy: -0.085
local terms energy: -131.949187
where:
bonds (distance) C4'-P energy: -19.441
bonds (distance) P-C4' energy: -27.602
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -42.449
Dist. restrs. and SS energy: 0.597 (S_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: 219
Temperature: 0.900000
Total energy: -582.715599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.715599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.230763 (E_RNA)
where:
Base-Base interactions energy: -414.865
where: short stacking energy: -163.552
Base-Backbone interact. energy: -0.476
local terms energy: -168.883609
where:
bonds (distance) C4'-P energy: -31.301
bonds (distance) P-C4' energy: -28.822
flat angles C4'-P-C4' energy: -34.287
flat angles P-C4'-P energy: -26.153
tors. eta vs tors. theta energy: -48.322
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -571.524952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.524952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.923790 (E_RNA)
where:
Base-Base interactions energy: -419.948
where: short stacking energy: -168.220
Base-Backbone interact. energy: -0.043
local terms energy: -151.932401
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -20.696
flat angles C4'-P-C4' energy: -30.770
flat angles P-C4'-P energy: -24.908
tors. eta vs tors. theta energy: -48.612
Dist. restrs. and SS energy: 0.399 (S_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: 219
Temperature: 1.000000
Total energy: -567.600061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.600061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.744990 (E_RNA)
where:
Base-Base interactions energy: -419.584
where: short stacking energy: -162.651
Base-Backbone interact. energy: -0.230
local terms energy: -147.931404
where:
bonds (distance) C4'-P energy: -22.267
bonds (distance) P-C4' energy: -23.168
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -23.421
tors. eta vs tors. theta energy: -48.097
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -560.919622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.919622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.018849 (E_RNA)
where:
Base-Base interactions energy: -406.268
where: short stacking energy: -158.235
Base-Backbone interact. energy: -0.001
local terms energy: -154.749276
where:
bonds (distance) C4'-P energy: -23.164
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -25.905
tors. eta vs tors. theta energy: -46.418
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: 5, replica: 3
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -561.084218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.084218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.508887 (E_RNA)
where:
Base-Base interactions energy: -402.180
where: short stacking energy: -161.799
Base-Backbone interact. energy: -0.043
local terms energy: -159.285416
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -21.490
tors. eta vs tors. theta energy: -45.796
Dist. restrs. and SS energy: 0.425 (S_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: 219
Temperature: 1.150000
Total energy: -548.687638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.687638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.240555 (E_RNA)
where:
Base-Base interactions energy: -396.801
where: short stacking energy: -156.171
Base-Backbone interact. energy: -0.546
local terms energy: -151.893379
where:
bonds (distance) C4'-P energy: -25.484
bonds (distance) P-C4' energy: -26.558
flat angles C4'-P-C4' energy: -34.720
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -42.870
Dist. restrs. and SS energy: 0.553 (S_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: 219
Temperature: 1.200000
Total energy: -537.950926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.950926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.191382 (E_RNA)
where:
Base-Base interactions energy: -397.152
where: short stacking energy: -151.003
Base-Backbone interact. energy: -0.172
local terms energy: -140.867846
where:
bonds (distance) C4'-P energy: -22.995
bonds (distance) P-C4' energy: -23.356
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -45.603
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -529.235143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.235143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.321705 (E_RNA)
where:
Base-Base interactions energy: -403.218
where: short stacking energy: -155.596
Base-Backbone interact. energy: -0.341
local terms energy: -125.762275
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -24.972
flat angles C4'-P-C4' energy: -25.610
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -46.895
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: 9, replica: 6
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -528.550206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.550206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.859465 (E_RNA)
where:
Base-Base interactions energy: -391.433
where: short stacking energy: -154.113
Base-Backbone interact. energy: -0.174
local terms energy: -137.252955
where:
bonds (distance) C4'-P energy: -19.035
bonds (distance) P-C4' energy: -23.179
flat angles C4'-P-C4' energy: -28.820
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -42.103
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -515.033805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.033805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.620450 (E_RNA)
where:
Base-Base interactions energy: -380.698
where: short stacking energy: -146.947
Base-Backbone interact. energy: -0.042
local terms energy: -134.880503
where:
bonds (distance) C4'-P energy: -21.462
bonds (distance) P-C4' energy: -18.888
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -42.993
Dist. restrs. and SS energy: 0.587 (S_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: 220
Temperature: 0.900000
Total energy: -585.638249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.638249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.824314 (E_RNA)
where:
Base-Base interactions energy: -420.870
where: short stacking energy: -168.754
Base-Backbone interact. energy: -0.156
local terms energy: -164.798590
where:
bonds (distance) C4'-P energy: -27.216
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -49.298
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -579.414499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.414499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.445020 (E_RNA)
where:
Base-Base interactions energy: -422.435
where: short stacking energy: -157.881
Base-Backbone interact. energy: -0.212
local terms energy: -156.798837
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -26.220
flat angles C4'-P-C4' energy: -34.127
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -49.210
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: 1
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -567.036802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.277884 (E_RNA)
where:
Base-Base interactions energy: -421.166
where: short stacking energy: -166.002
Base-Backbone interact. energy: -0.043
local terms energy: -146.068330
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -48.639
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: 4, replica: 4
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -577.179972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.179972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.287738 (E_RNA)
where:
Base-Base interactions energy: -428.586
where: short stacking energy: -166.138
Base-Backbone interact. energy: -0.001
local terms energy: -148.700381
where:
bonds (distance) C4'-P energy: -17.258
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -26.854
tors. eta vs tors. theta energy: -48.395
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -566.838081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.838081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.148549 (E_RNA)
where:
Base-Base interactions energy: -420.662
where: short stacking energy: -164.214
Base-Backbone interact. energy: -0.078
local terms energy: -146.408504
where:
bonds (distance) C4'-P energy: -29.200
bonds (distance) P-C4' energy: -17.972
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -20.726
tors. eta vs tors. theta energy: -46.565
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -550.289527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.289527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.701289 (E_RNA)
where:
Base-Base interactions energy: -404.430
where: short stacking energy: -144.992
Base-Backbone interact. energy: -0.157
local terms energy: -146.761002
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -32.707
flat angles P-C4'-P energy: -24.437
tors. eta vs tors. theta energy: -44.303
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -545.185629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.185629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.705703 (E_RNA)
where:
Base-Base interactions energy: -392.840
where: short stacking energy: -149.663
Base-Backbone interact. energy: -0.025
local terms energy: -152.841189
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -32.734
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -44.534
Dist. restrs. and SS energy: 0.520 (S_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: 220
Temperature: 1.250000
Total energy: -539.985383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.985383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.151851 (E_RNA)
where:
Base-Base interactions energy: -396.127
where: short stacking energy: -153.645
Base-Backbone interact. energy: -0.329
local terms energy: -144.141469
where:
bonds (distance) C4'-P energy: -20.567
bonds (distance) P-C4' energy: -23.267
flat angles C4'-P-C4' energy: -30.292
flat angles P-C4'-P energy: -25.784
tors. eta vs tors. theta energy: -44.231
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -502.714805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.714805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.956358 (E_RNA)
where:
Base-Base interactions energy: -383.785
where: short stacking energy: -141.999
Base-Backbone interact. energy: -0.018
local terms energy: -119.153092
where:
bonds (distance) C4'-P energy: -17.135
bonds (distance) P-C4' energy: -13.685
flat angles C4'-P-C4' energy: -28.819
flat angles P-C4'-P energy: -15.769
tors. eta vs tors. theta energy: -43.745
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: 10, replica: 9
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -516.547936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.547936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.850451 (E_RNA)
where:
Base-Base interactions energy: -390.189
where: short stacking energy: -145.921
Base-Backbone interact. energy: -0.204
local terms energy: -126.457962
where:
bonds (distance) C4'-P energy: -29.944
bonds (distance) P-C4' energy: -15.363
flat angles C4'-P-C4' energy: -27.394
flat angles P-C4'-P energy: -14.103
tors. eta vs tors. theta energy: -39.655
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -585.504119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.504119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.804889 (E_RNA)
where:
Base-Base interactions energy: -417.991
where: short stacking energy: -166.702
Base-Backbone interact. energy: -0.015
local terms energy: -167.799042
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -50.345
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -579.159831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.159831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.259315 (E_RNA)
where:
Base-Base interactions energy: -422.458
where: short stacking energy: -172.369
Base-Backbone interact. energy: -0.631
local terms energy: -156.171090
where:
bonds (distance) C4'-P energy: -27.736
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -49.007
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: 10
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -578.494902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.494902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.576642 (E_RNA)
where:
Base-Base interactions energy: -422.209
where: short stacking energy: -165.149
Base-Backbone interact. energy: -0.002
local terms energy: -156.365927
where:
bonds (distance) C4'-P energy: -25.586
bonds (distance) P-C4' energy: -30.653
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -46.459
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: 4, replica: 4
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -570.584504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.584504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.676171 (E_RNA)
where:
Base-Base interactions energy: -417.830
where: short stacking energy: -162.337
Base-Backbone interact. energy: -1.281
local terms energy: -151.565489
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -28.424
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -559.711422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.711422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.809046 (E_RNA)
where:
Base-Base interactions energy: -417.024
where: short stacking energy: -167.394
Base-Backbone interact. energy: -0.042
local terms energy: -143.452249
where:
bonds (distance) C4'-P energy: -19.735
bonds (distance) P-C4' energy: -22.382
flat angles C4'-P-C4' energy: -31.503
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -47.494
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -558.904618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.904618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.981703 (E_RNA)
where:
Base-Base interactions energy: -408.881
where: short stacking energy: -161.076
Base-Backbone interact. energy: -0.002
local terms energy: -150.099535
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -30.064
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -46.304
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: 7, replica: 5
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -539.594990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.594990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.739129 (E_RNA)
where:
Base-Base interactions energy: -405.782
where: short stacking energy: -156.209
Base-Backbone interact. energy: -0.085
local terms energy: -133.872048
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -15.727
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -45.357
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -521.485428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.485428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.604761 (E_RNA)
where:
Base-Base interactions energy: -396.652
where: short stacking energy: -156.069
Base-Backbone interact. energy: -0.331
local terms energy: -124.621632
where:
bonds (distance) C4'-P energy: -20.112
bonds (distance) P-C4' energy: -24.058
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -10.494
tors. eta vs tors. theta energy: -40.258
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -524.037609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.037609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.691647 (E_RNA)
where:
Base-Base interactions energy: -393.343
where: short stacking energy: -153.065
Base-Backbone interact. energy: -0.004
local terms energy: -131.911043
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -19.639
flat angles C4'-P-C4' energy: -23.293
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -45.860
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -521.312787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.312787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.931751 (E_RNA)
where:
Base-Base interactions energy: -386.956
where: short stacking energy: -144.631
Base-Backbone interact. energy: -0.507
local terms energy: -134.469338
where:
bonds (distance) C4'-P energy: -19.577
bonds (distance) P-C4' energy: -18.531
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -42.577
Dist. restrs. and SS energy: 0.619 (S_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: 222
Temperature: 0.900000
Total energy: -580.011989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.011989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.240041 (E_RNA)
where:
Base-Base interactions energy: -418.661
where: short stacking energy: -164.808
Base-Backbone interact. energy: -0.003
local terms energy: -162.014931
where:
bonds (distance) C4'-P energy: -33.161
bonds (distance) P-C4' energy: -25.815
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -45.355
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -575.024639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.024639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.341886 (E_RNA)
where:
Base-Base interactions energy: -417.508
where: short stacking energy: -168.120
Base-Backbone interact. energy: -0.008
local terms energy: -157.825466
where:
bonds (distance) C4'-P energy: -22.807
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -34.303
flat angles P-C4'-P energy: -24.664
tors. eta vs tors. theta energy: -47.768
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -570.610562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.610562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.065877 (E_RNA)
where:
Base-Base interactions energy: -414.300
where: short stacking energy: -163.250
Base-Backbone interact. energy: -0.027
local terms energy: -156.738462
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -22.167
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -27.905
tors. eta vs tors. theta energy: -46.747
Dist. restrs. and SS energy: 0.455 (S_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: 222
Temperature: 1.050000
Total energy: -565.664876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.664876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.008904 (E_RNA)
where:
Base-Base interactions energy: -409.381
where: short stacking energy: -165.274
Base-Backbone interact. energy: -0.003
local terms energy: -156.624764
where:
bonds (distance) C4'-P energy: -25.243
bonds (distance) P-C4' energy: -27.163
flat angles C4'-P-C4' energy: -31.518
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -49.711
Dist. restrs. and SS energy: 0.344 (S_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: 222
Temperature: 1.100000
Total energy: -552.929233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.929233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.513947 (E_RNA)
where:
Base-Base interactions energy: -404.735
where: short stacking energy: -158.051
Base-Backbone interact. energy: -0.582
local terms energy: -148.707376
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -31.228
flat angles C4'-P-C4' energy: -32.629
flat angles P-C4'-P energy: -18.669
tors. eta vs tors. theta energy: -42.687
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -543.159963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.159963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.551286 (E_RNA)
where:
Base-Base interactions energy: -404.386
where: short stacking energy: -157.198
Base-Backbone interact. energy: -0.002
local terms energy: -139.163204
where:
bonds (distance) C4'-P energy: -22.353
bonds (distance) P-C4' energy: -22.232
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -39.683
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -555.768377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.768377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.264311 (E_RNA)
where:
Base-Base interactions energy: -404.256
where: short stacking energy: -158.596
Base-Backbone interact. energy: -0.000
local terms energy: -152.007912
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -22.787
flat angles C4'-P-C4' energy: -32.821
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -49.095
Dist. restrs. and SS energy: 0.496 (S_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: 222
Temperature: 1.250000
Total energy: -524.780327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.780327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.028621 (E_RNA)
where:
Base-Base interactions energy: -389.041
where: short stacking energy: -142.150
Base-Backbone interact. energy: -0.005
local terms energy: -135.982557
where:
bonds (distance) C4'-P energy: -22.769
bonds (distance) P-C4' energy: -20.755
flat angles C4'-P-C4' energy: -29.420
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -41.014
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -513.533216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.533216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.148555 (E_RNA)
where:
Base-Base interactions energy: -375.095
where: short stacking energy: -145.862
Base-Backbone interact. energy: -0.107
local terms energy: -138.946016
where:
bonds (distance) C4'-P energy: -27.975
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -17.819
tors. eta vs tors. theta energy: -46.106
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -517.797800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.797800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.157133 (E_RNA)
where:
Base-Base interactions energy: -382.661
where: short stacking energy: -147.593
Base-Backbone interact. energy: -0.063
local terms energy: -135.432755
where:
bonds (distance) C4'-P energy: -29.191
bonds (distance) P-C4' energy: -26.786
flat angles C4'-P-C4' energy: -20.534
flat angles P-C4'-P energy: -16.697
tors. eta vs tors. theta energy: -42.225
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: 7
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -584.669796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.669796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.720179 (E_RNA)
where:
Base-Base interactions energy: -424.019
where: short stacking energy: -168.476
Base-Backbone interact. energy: -0.055
local terms energy: -161.380280
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -28.419
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -48.234
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -572.371803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.371803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.409692 (E_RNA)
where:
Base-Base interactions energy: -423.675
where: short stacking energy: -166.027
Base-Backbone interact. energy: -0.322
local terms energy: -148.412409
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -23.964
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -46.321
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: 4
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -577.602847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.602847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.846815 (E_RNA)
where:
Base-Base interactions energy: -413.092
where: short stacking energy: -165.308
Base-Backbone interact. energy: -0.002
local terms energy: -164.753619
where:
bonds (distance) C4'-P energy: -27.270
bonds (distance) P-C4' energy: -31.928
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -26.027
tors. eta vs tors. theta energy: -46.389
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -574.550843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.550843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.788464 (E_RNA)
where:
Base-Base interactions energy: -411.797
where: short stacking energy: -165.604
Base-Backbone interact. energy: -0.022
local terms energy: -162.969466
where:
bonds (distance) C4'-P energy: -31.096
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -23.568
tors. eta vs tors. theta energy: -49.258
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -550.761594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.761594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.233818 (E_RNA)
where:
Base-Base interactions energy: -394.359
where: short stacking energy: -155.037
Base-Backbone interact. energy: -0.003
local terms energy: -157.610121
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -45.091
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -549.242377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.242377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.924108 (E_RNA)
where:
Base-Base interactions energy: -404.560
where: short stacking energy: -158.714
Base-Backbone interact. energy: -0.239
local terms energy: -145.125003
where:
bonds (distance) C4'-P energy: -20.699
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -28.920
flat angles P-C4'-P energy: -17.590
tors. eta vs tors. theta energy: -47.523
Dist. restrs. and SS energy: 0.682 (S_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: 223
Temperature: 1.200000
Total energy: -540.008209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.008209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.700852 (E_RNA)
where:
Base-Base interactions energy: -391.878
where: short stacking energy: -154.330
Base-Backbone interact. energy: -0.014
local terms energy: -148.808846
where:
bonds (distance) C4'-P energy: -23.130
bonds (distance) P-C4' energy: -29.191
flat angles C4'-P-C4' energy: -28.681
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -46.122
Dist. restrs. and SS energy: 0.693 (S_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: 223
Temperature: 1.250000
Total energy: -533.327489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.327489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.440172 (E_RNA)
where:
Base-Base interactions energy: -391.204
where: short stacking energy: -149.937
Base-Backbone interact. energy: -0.002
local terms energy: -142.234775
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -25.510
flat angles C4'-P-C4' energy: -30.085
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -45.677
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: 9, replica: 6
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -514.928868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.928868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.764483 (E_RNA)
where:
Base-Base interactions energy: -379.591
where: short stacking energy: -139.976
Base-Backbone interact. energy: -0.530
local terms energy: -135.936804
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -21.663
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -37.489
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -521.140172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.140172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.852345 (E_RNA)
where:
Base-Base interactions energy: -372.157
where: short stacking energy: -150.245
Base-Backbone interact. energy: -0.148
local terms energy: -149.726045
where:
bonds (distance) C4'-P energy: -21.001
bonds (distance) P-C4' energy: -30.962
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -25.089
tors. eta vs tors. theta energy: -45.688
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -591.593875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.593875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.850990 (E_RNA)
where:
Base-Base interactions energy: -424.094
where: short stacking energy: -164.744
Base-Backbone interact. energy: -0.005
local terms energy: -167.752556
where:
bonds (distance) C4'-P energy: -27.909
bonds (distance) P-C4' energy: -31.141
flat angles C4'-P-C4' energy: -35.489
flat angles P-C4'-P energy: -24.619
tors. eta vs tors. theta energy: -48.594
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: 2, replica: 1
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -575.485758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.485758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.733213 (E_RNA)
where:
Base-Base interactions energy: -413.976
where: short stacking energy: -164.006
Base-Backbone interact. energy: -0.006
local terms energy: -161.751794
where:
bonds (distance) C4'-P energy: -29.517
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -23.704
tors. eta vs tors. theta energy: -47.052
Dist. restrs. and SS energy: 0.247 (S_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: 224
Temperature: 1.000000
Total energy: -576.355559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.355559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.483779 (E_RNA)
where:
Base-Base interactions energy: -414.270
where: short stacking energy: -161.498
Base-Backbone interact. energy: 1.629
local terms energy: -163.842049
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -31.169
flat angles C4'-P-C4' energy: -31.778
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -50.280
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: 4, replica: 10
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -566.446793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.446793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.497219 (E_RNA)
where:
Base-Base interactions energy: -412.749
where: short stacking energy: -161.886
Base-Backbone interact. energy: -0.011
local terms energy: -153.738006
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -24.752
flat angles C4'-P-C4' energy: -33.417
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -44.504
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -568.017766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.017766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.501086 (E_RNA)
where:
Base-Base interactions energy: -416.026
where: short stacking energy: -157.903
Base-Backbone interact. energy: -0.002
local terms energy: -152.473358
where:
bonds (distance) C4'-P energy: -24.046
bonds (distance) P-C4' energy: -27.370
flat angles C4'-P-C4' energy: -28.651
flat angles P-C4'-P energy: -26.813
tors. eta vs tors. theta energy: -45.593
Dist. restrs. and SS energy: 0.483 (S_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: 224
Temperature: 1.150000
Total energy: -556.239708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.239708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.400935 (E_RNA)
where:
Base-Base interactions energy: -401.072
where: short stacking energy: -155.315
Base-Backbone interact. energy: -0.014
local terms energy: -155.315511
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -32.930
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -46.903
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: 7, replica: 9
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -544.807766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.807766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.525436 (E_RNA)
where:
Base-Base interactions energy: -391.413
where: short stacking energy: -151.331
Base-Backbone interact. energy: -0.587
local terms energy: -153.525479
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -29.984
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -45.179
Dist. restrs. and SS energy: 0.718 (S_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: 224
Temperature: 1.250000
Total energy: -548.116514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.116514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.442587 (E_RNA)
where:
Base-Base interactions energy: -409.260
where: short stacking energy: -165.337
Base-Backbone interact. energy: -0.004
local terms energy: -139.179289
where:
bonds (distance) C4'-P energy: -26.230
bonds (distance) P-C4' energy: -26.522
flat angles C4'-P-C4' energy: -23.523
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -44.884
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -530.728925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.728925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.242560 (E_RNA)
where:
Base-Base interactions energy: -394.661
where: short stacking energy: -149.020
Base-Backbone interact. energy: -0.413
local terms energy: -136.376716
where:
bonds (distance) C4'-P energy: -17.574
bonds (distance) P-C4' energy: -25.123
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -43.432
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -498.319674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.319674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.533272 (E_RNA)
where:
Base-Base interactions energy: -375.316
where: short stacking energy: -141.631
Base-Backbone interact. energy: -0.046
local terms energy: -123.171036
where:
bonds (distance) C4'-P energy: -15.970
bonds (distance) P-C4' energy: -21.790
flat angles C4'-P-C4' energy: -25.499
flat angles P-C4'-P energy: -19.229
tors. eta vs tors. theta energy: -40.682
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -595.712217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.712217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.749559 (E_RNA)
where:
Base-Base interactions energy: -428.715
where: short stacking energy: -171.112
Base-Backbone interact. energy: -0.011
local terms energy: -167.023527
where:
bonds (distance) C4'-P energy: -28.094
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -30.255
flat angles P-C4'-P energy: -29.028
tors. eta vs tors. theta energy: -50.094
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -582.808100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.808100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.948463 (E_RNA)
where:
Base-Base interactions energy: -433.155
where: short stacking energy: -170.603
Base-Backbone interact. energy: -0.018
local terms energy: -149.775938
where:
bonds (distance) C4'-P energy: -25.503
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -27.425
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -48.252
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -570.344188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.344188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.784259 (E_RNA)
where:
Base-Base interactions energy: -410.089
where: short stacking energy: -160.629
Base-Backbone interact. energy: -0.002
local terms energy: -160.693722
where:
bonds (distance) C4'-P energy: -29.801
bonds (distance) P-C4' energy: -23.077
flat angles C4'-P-C4' energy: -33.143
flat angles P-C4'-P energy: -27.620
tors. eta vs tors. theta energy: -47.054
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -562.660477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.660477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.179009 (E_RNA)
where:
Base-Base interactions energy: -413.970
where: short stacking energy: -168.597
Base-Backbone interact. energy: -0.122
local terms energy: -149.086168
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -21.333
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -19.728
tors. eta vs tors. theta energy: -48.753
Dist. restrs. and SS energy: 0.519 (S_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: 225
Temperature: 1.100000
Total energy: -554.598748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.598748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.918896 (E_RNA)
where:
Base-Base interactions energy: -406.594
where: short stacking energy: -153.012
Base-Backbone interact. energy: -0.163
local terms energy: -148.161765
where:
bonds (distance) C4'-P energy: -28.790
bonds (distance) P-C4' energy: -23.887
flat angles C4'-P-C4' energy: -28.918
flat angles P-C4'-P energy: -21.770
tors. eta vs tors. theta energy: -44.796
Dist. restrs. and SS energy: 0.320 (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: 3
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -551.922123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.922123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.229715 (E_RNA)
where:
Base-Base interactions energy: -404.164
where: short stacking energy: -156.405
Base-Backbone interact. energy: -0.233
local terms energy: -147.832919
where:
bonds (distance) C4'-P energy: -25.044
bonds (distance) P-C4' energy: -31.667
flat angles C4'-P-C4' energy: -27.273
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -44.459
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -543.965233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.965233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.156662 (E_RNA)
where:
Base-Base interactions energy: -394.326
where: short stacking energy: -154.891
Base-Backbone interact. energy: -0.158
local terms energy: -149.672309
where:
bonds (distance) C4'-P energy: -23.291
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -46.792
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: 8, replica: 2
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -552.959202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.959202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.445854 (E_RNA)
where:
Base-Base interactions energy: -409.216
where: short stacking energy: -163.862
Base-Backbone interact. energy: -0.097
local terms energy: -144.132961
where:
bonds (distance) C4'-P energy: -20.417
bonds (distance) P-C4' energy: -25.962
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -44.551
Dist. restrs. and SS energy: 0.487 (S_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: 225
Temperature: 1.300000
Total energy: -533.503733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.503733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.700750 (E_RNA)
where:
Base-Base interactions energy: -399.478
where: short stacking energy: -153.973
Base-Backbone interact. energy: -0.575
local terms energy: -133.647851
where:
bonds (distance) C4'-P energy: -14.194
bonds (distance) P-C4' energy: -22.920
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -45.735
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -484.801117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.801117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.548873 (E_RNA)
where:
Base-Base interactions energy: -366.801
where: short stacking energy: -139.761
Base-Backbone interact. energy: 1.195
local terms energy: -119.943214
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -11.754
flat angles C4'-P-C4' energy: -25.012
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -38.317
Dist. restrs. and SS energy: 0.748 (S_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: 226
Temperature: 0.900000
Total energy: -579.305148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.305148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.535462 (E_RNA)
where:
Base-Base interactions energy: -421.105
where: short stacking energy: -163.667
Base-Backbone interact. energy: -0.001
local terms energy: -158.545340
where:
bonds (distance) C4'-P energy: -26.903
bonds (distance) P-C4' energy: -25.139
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -47.925
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -567.534534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.534534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.718932 (E_RNA)
where:
Base-Base interactions energy: -416.557
where: short stacking energy: -165.167
Base-Backbone interact. energy: -0.003
local terms energy: -151.159029
where:
bonds (distance) C4'-P energy: -23.141
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -34.258
flat angles P-C4'-P energy: -24.993
tors. eta vs tors. theta energy: -48.717
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: 3, replica: 5
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -570.755130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.755130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.087016 (E_RNA)
where:
Base-Base interactions energy: -412.516
where: short stacking energy: -162.774
Base-Backbone interact. energy: -0.011
local terms energy: -158.560270
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -24.609
tors. eta vs tors. theta energy: -48.675
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: 4, replica: 1
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -560.823895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.823895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.173356 (E_RNA)
where:
Base-Base interactions energy: -397.972
where: short stacking energy: -152.775
Base-Backbone interact. energy: -0.042
local terms energy: -163.159078
where:
bonds (distance) C4'-P energy: -30.041
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -32.261
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -46.709
Dist. restrs. and SS energy: 0.349 (S_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: 226
Temperature: 1.100000
Total energy: -557.082576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.082576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.211631 (E_RNA)
where:
Base-Base interactions energy: -406.982
where: short stacking energy: -157.856
Base-Backbone interact. energy: -0.013
local terms energy: -150.216966
where:
bonds (distance) C4'-P energy: -19.791
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -21.973
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -535.521893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.521893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.695533 (E_RNA)
where:
Base-Base interactions energy: -393.612
where: short stacking energy: -151.871
Base-Backbone interact. energy: -0.001
local terms energy: -142.082781
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -27.646
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -14.905
tors. eta vs tors. theta energy: -42.682
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: 7, replica: 2
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -534.436320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.436320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.757194 (E_RNA)
where:
Base-Base interactions energy: -400.197
where: short stacking energy: -147.911
Base-Backbone interact. energy: -0.003
local terms energy: -134.556923
where:
bonds (distance) C4'-P energy: -18.963
bonds (distance) P-C4' energy: -29.560
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -15.305
tors. eta vs tors. theta energy: -42.458
Dist. restrs. and SS energy: 0.321 (S_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: 226
Temperature: 1.250000
Total energy: -532.977996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.977996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.540171 (E_RNA)
where:
Base-Base interactions energy: -387.370
where: short stacking energy: -151.128
Base-Backbone interact. energy: -0.002
local terms energy: -146.623585
where:
bonds (distance) C4'-P energy: -20.654
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -30.192
flat angles P-C4'-P energy: -23.403
tors. eta vs tors. theta energy: -45.801
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -524.961148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.961148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.217732 (E_RNA)
where:
Base-Base interactions energy: -384.203
where: short stacking energy: -149.417
Base-Backbone interact. energy: -0.003
local terms energy: -141.037317
where:
bonds (distance) C4'-P energy: -19.258
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -25.593
flat angles P-C4'-P energy: -25.099
tors. eta vs tors. theta energy: -46.406
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -505.676459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.676459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.854518 (E_RNA)
where:
Base-Base interactions energy: -388.471
where: short stacking energy: -148.711
Base-Backbone interact. energy: -0.112
local terms energy: -117.271733
where:
bonds (distance) C4'-P energy: -14.907
bonds (distance) P-C4' energy: -12.682
flat angles C4'-P-C4' energy: -26.092
flat angles P-C4'-P energy: -20.306
tors. eta vs tors. theta energy: -43.284
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -584.162428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.162428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.479865 (E_RNA)
where:
Base-Base interactions energy: -423.655
where: short stacking energy: -166.593
Base-Backbone interact. energy: -0.021
local terms energy: -161.079556
where:
bonds (distance) C4'-P energy: -30.959
bonds (distance) P-C4' energy: -25.870
flat angles C4'-P-C4' energy: -31.339
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -47.832
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -597.383872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.383872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.442116 (E_RNA)
where:
Base-Base interactions energy: -436.768
where: short stacking energy: -171.736
Base-Backbone interact. energy: -0.031
local terms energy: -160.718726
where:
bonds (distance) C4'-P energy: -27.376
bonds (distance) P-C4' energy: -24.129
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -50.038
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -571.550315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.550315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.737326 (E_RNA)
where:
Base-Base interactions energy: -416.865
where: short stacking energy: -165.557
Base-Backbone interact. energy: -0.060
local terms energy: -154.811696
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -26.983
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -48.240
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -563.477696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.477696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.683090 (E_RNA)
where:
Base-Base interactions energy: -403.308
where: short stacking energy: -154.013
Base-Backbone interact. energy: -0.013
local terms energy: -160.361465
where:
bonds (distance) C4'-P energy: -27.654
bonds (distance) P-C4' energy: -32.113
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -45.890
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -551.002720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.002720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.129605 (E_RNA)
where:
Base-Base interactions energy: -400.622
where: short stacking energy: -154.220
Base-Backbone interact. energy: 0.484
local terms energy: -150.991785
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -22.403
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -47.803
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -547.446792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.446792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.588280 (E_RNA)
where:
Base-Base interactions energy: -399.390
where: short stacking energy: -152.849
Base-Backbone interact. energy: -0.001
local terms energy: -149.048482
where:
bonds (distance) C4'-P energy: -17.817
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -29.073
flat angles P-C4'-P energy: -26.041
tors. eta vs tors. theta energy: -48.399
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -531.269343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.269343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.831210 (E_RNA)
where:
Base-Base interactions energy: -396.805
where: short stacking energy: -148.431
Base-Backbone interact. energy: -0.457
local terms energy: -134.568935
where:
bonds (distance) C4'-P energy: -17.305
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -25.042
tors. eta vs tors. theta energy: -43.719
Dist. restrs. and SS energy: 0.562 (S_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: 227
Temperature: 1.250000
Total energy: -540.611790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.611790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.757631 (E_RNA)
where:
Base-Base interactions energy: -405.648
where: short stacking energy: -157.120
Base-Backbone interact. energy: -1.133
local terms energy: -135.122893
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -20.791
flat angles C4'-P-C4' energy: -25.893
flat angles P-C4'-P energy: -15.615
tors. eta vs tors. theta energy: -45.335
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -539.740691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.740691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.174560 (E_RNA)
where:
Base-Base interactions energy: -402.069
where: short stacking energy: -152.947
Base-Backbone interact. energy: -0.159
local terms energy: -137.946615
where:
bonds (distance) C4'-P energy: -26.486
bonds (distance) P-C4' energy: -17.662
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -18.212
tors. eta vs tors. theta energy: -44.521
Dist. restrs. and SS energy: 0.434 (S_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: 227
Temperature: 1.350000
Total energy: -506.450890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.450890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.813081 (E_RNA)
where:
Base-Base interactions energy: -381.094
where: short stacking energy: -142.157
Base-Backbone interact. energy: -0.486
local terms energy: -125.367060
where:
bonds (distance) C4'-P energy: -18.898
bonds (distance) P-C4' energy: -20.586
flat angles C4'-P-C4' energy: -24.073
flat angles P-C4'-P energy: -17.793
tors. eta vs tors. theta energy: -44.017
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -594.551407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.551407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.589815 (E_RNA)
where:
Base-Base interactions energy: -435.613
where: short stacking energy: -174.205
Base-Backbone interact. energy: -0.001
local terms energy: -159.748813
where:
bonds (distance) C4'-P energy: -20.852
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -30.885
flat angles P-C4'-P energy: -29.390
tors. eta vs tors. theta energy: -49.597
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -574.920142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.920142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.069184 (E_RNA)
where:
Base-Base interactions energy: -426.744
where: short stacking energy: -168.376
Base-Backbone interact. energy: -0.012
local terms energy: -148.312943
where:
bonds (distance) C4'-P energy: -21.407
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -32.451
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -46.169
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -564.521879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.521879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.645594 (E_RNA)
where:
Base-Base interactions energy: -403.732
where: short stacking energy: -153.984
Base-Backbone interact. energy: 2.248
local terms energy: -163.160836
where:
bonds (distance) C4'-P energy: -28.577
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -29.800
flat angles P-C4'-P energy: -25.915
tors. eta vs tors. theta energy: -47.539
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: 4, replica: 3
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -564.011812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.011812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.144037 (E_RNA)
where:
Base-Base interactions energy: -414.263
where: short stacking energy: -164.802
Base-Backbone interact. energy: -0.001
local terms energy: -149.879906
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -46.570
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -546.494675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.494675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.947566 (E_RNA)
where:
Base-Base interactions energy: -397.652
where: short stacking energy: -160.327
Base-Backbone interact. energy: -0.186
local terms energy: -149.110099
where:
bonds (distance) C4'-P energy: -30.847
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -26.789
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -45.390
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -544.875830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.875830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.225731 (E_RNA)
where:
Base-Base interactions energy: -404.935
where: short stacking energy: -157.361
Base-Backbone interact. energy: -0.089
local terms energy: -140.201204
where:
bonds (distance) C4'-P energy: -23.103
bonds (distance) P-C4' energy: -20.462
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -25.640
tors. eta vs tors. theta energy: -41.974
Dist. restrs. and SS energy: 0.350 (S_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: 228
Temperature: 1.200000
Total energy: -537.427245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.427245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.650607 (E_RNA)
where:
Base-Base interactions energy: -383.401
where: short stacking energy: -145.915
Base-Backbone interact. energy: -0.186
local terms energy: -154.063832
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -27.747
flat angles C4'-P-C4' energy: -32.518
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -43.604
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: 8, replica: 8
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -540.747502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.747502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.060640 (E_RNA)
where:
Base-Base interactions energy: -394.896
where: short stacking energy: -145.795
Base-Backbone interact. energy: -0.009
local terms energy: -146.571432
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -23.292
tors. eta vs tors. theta energy: -41.864
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -523.285142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.285142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.682530 (E_RNA)
where:
Base-Base interactions energy: -389.809
where: short stacking energy: -155.679
Base-Backbone interact. energy: -0.011
local terms energy: -134.878094
where:
bonds (distance) C4'-P energy: -24.224
bonds (distance) P-C4' energy: -23.781
flat angles C4'-P-C4' energy: -24.860
flat angles P-C4'-P energy: -15.093
tors. eta vs tors. theta energy: -46.921
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -520.601663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.601663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.175651 (E_RNA)
where:
Base-Base interactions energy: -392.791
where: short stacking energy: -150.200
Base-Backbone interact. energy: -0.003
local terms energy: -128.382087
where:
bonds (distance) C4'-P energy: -19.524
bonds (distance) P-C4' energy: -16.007
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -15.576
tors. eta vs tors. theta energy: -46.481
Dist. restrs. and SS energy: 0.574 (S_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: 229
Temperature: 0.900000
Total energy: -586.365817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.365817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.523480 (E_RNA)
where:
Base-Base interactions energy: -423.532
where: short stacking energy: -166.738
Base-Backbone interact. energy: -0.008
local terms energy: -163.688017
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -27.401
flat angles C4'-P-C4' energy: -33.381
flat angles P-C4'-P energy: -25.156
tors. eta vs tors. theta energy: -50.824
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -591.120017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.120017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.479782 (E_RNA)
where:
Base-Base interactions energy: -426.239
where: short stacking energy: -167.788
Base-Backbone interact. energy: -0.453
local terms energy: -164.787549
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -36.022
flat angles P-C4'-P energy: -25.555
tors. eta vs tors. theta energy: -46.975
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -564.448715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.448715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.714636 (E_RNA)
where:
Base-Base interactions energy: -411.126
where: short stacking energy: -163.635
Base-Backbone interact. energy: -0.003
local terms energy: -153.585573
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -28.274
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -24.996
tors. eta vs tors. theta energy: -45.366
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: 4, replica: 3
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -573.309590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.309590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.496869 (E_RNA)
where:
Base-Base interactions energy: -422.430
where: short stacking energy: -169.493
Base-Backbone interact. energy: -0.618
local terms energy: -150.449079
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -22.330
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -19.910
tors. eta vs tors. theta energy: -49.484
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -557.964265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.964265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.305525 (E_RNA)
where:
Base-Base interactions energy: -411.583
where: short stacking energy: -159.284
Base-Backbone interact. energy: -0.305
local terms energy: -146.417249
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -23.631
flat angles C4'-P-C4' energy: -35.317
flat angles P-C4'-P energy: -19.108
tors. eta vs tors. theta energy: -41.775
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: 2
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -552.747189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.747189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.908429 (E_RNA)
where:
Base-Base interactions energy: -411.875
where: short stacking energy: -161.157
Base-Backbone interact. energy: -0.044
local terms energy: -140.989618
where:
bonds (distance) C4'-P energy: -18.700
bonds (distance) P-C4' energy: -23.967
flat angles C4'-P-C4' energy: -28.041
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -48.417
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: 7, replica: 10
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -538.637800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.637800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.960088 (E_RNA)
where:
Base-Base interactions energy: -395.112
where: short stacking energy: -155.256
Base-Backbone interact. energy: -0.252
local terms energy: -143.595928
where:
bonds (distance) C4'-P energy: -20.585
bonds (distance) P-C4' energy: -28.475
flat angles C4'-P-C4' energy: -32.689
flat angles P-C4'-P energy: -18.488
tors. eta vs tors. theta energy: -43.359
Dist. restrs. and SS energy: 0.322 (S_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: 229
Temperature: 1.250000
Total energy: -539.099795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.099795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.587913 (E_RNA)
where:
Base-Base interactions energy: -402.483
where: short stacking energy: -151.361
Base-Backbone interact. energy: -0.047
local terms energy: -137.463070
where:
bonds (distance) C4'-P energy: -24.483
bonds (distance) P-C4' energy: -22.236
flat angles C4'-P-C4' energy: -23.277
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -44.558
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -528.297434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.297434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.470800 (E_RNA)
where:
Base-Base interactions energy: -388.860
where: short stacking energy: -144.748
Base-Backbone interact. energy: -0.138
local terms energy: -139.520312
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -27.399
flat angles C4'-P-C4' energy: -23.966
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -43.244
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -521.315365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.315365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.436774 (E_RNA)
where:
Base-Base interactions energy: -388.240
where: short stacking energy: -151.499
Base-Backbone interact. energy: -0.012
local terms energy: -133.184838
where:
bonds (distance) C4'-P energy: -18.147
bonds (distance) P-C4' energy: -21.706
flat angles C4'-P-C4' energy: -27.192
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -47.078
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: 5
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -595.600130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.600130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.656354 (E_RNA)
where:
Base-Base interactions energy: -438.801
where: short stacking energy: -172.731
Base-Backbone interact. energy: -0.172
local terms energy: -156.771930
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -27.371
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -26.651
tors. eta vs tors. theta energy: -49.718
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -584.091480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.091480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.219238 (E_RNA)
where:
Base-Base interactions energy: -420.933
where: short stacking energy: -164.281
Base-Backbone interact. energy: -0.238
local terms energy: -163.047594
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -28.097
flat angles C4'-P-C4' energy: -35.232
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -47.309
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: 3, replica: 4
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -569.765856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.765856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.288086 (E_RNA)
where:
Base-Base interactions energy: -406.118
where: short stacking energy: -167.528
Base-Backbone interact. energy: -0.006
local terms energy: -164.164362
where:
bonds (distance) C4'-P energy: -30.351
bonds (distance) P-C4' energy: -32.396
flat angles C4'-P-C4' energy: -33.298
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -48.776
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -564.938007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.938007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.101448 (E_RNA)
where:
Base-Base interactions energy: -414.086
where: short stacking energy: -159.945
Base-Backbone interact. energy: -0.006
local terms energy: -151.009573
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -28.441
flat angles P-C4'-P energy: -23.942
tors. eta vs tors. theta energy: -48.036
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -560.277757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.277757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.452995 (E_RNA)
where:
Base-Base interactions energy: -413.210
where: short stacking energy: -164.531
Base-Backbone interact. energy: -0.165
local terms energy: -147.078018
where:
bonds (distance) C4'-P energy: -19.961
bonds (distance) P-C4' energy: -25.009
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -52.311
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -546.152497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.152497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.357442 (E_RNA)
where:
Base-Base interactions energy: -401.634
where: short stacking energy: -158.572
Base-Backbone interact. energy: -0.340
local terms energy: -144.382994
where:
bonds (distance) C4'-P energy: -27.891
bonds (distance) P-C4' energy: -24.191
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -40.604
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -542.913884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.913884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.583149 (E_RNA)
where:
Base-Base interactions energy: -401.075
where: short stacking energy: -159.829
Base-Backbone interact. energy: -0.017
local terms energy: -142.490547
where:
bonds (distance) C4'-P energy: -25.715
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -28.274
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -48.128
Dist. restrs. and SS energy: 0.669 (S_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: 230
Temperature: 1.250000
Total energy: -531.892828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.892828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.110227 (E_RNA)
where:
Base-Base interactions energy: -391.264
where: short stacking energy: -152.173
Base-Backbone interact. energy: -0.006
local terms energy: -140.840654
where:
bonds (distance) C4'-P energy: -22.414
bonds (distance) P-C4' energy: -20.786
flat angles C4'-P-C4' energy: -33.509
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -44.132
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: 9, replica: 9
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -530.196621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.196621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.773866 (E_RNA)
where:
Base-Base interactions energy: -388.549
where: short stacking energy: -149.575
Base-Backbone interact. energy: -0.418
local terms energy: -141.806712
where:
bonds (distance) C4'-P energy: -25.856
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -41.315
Dist. restrs. and SS energy: 0.577 (S_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: 230
Temperature: 1.350000
Total energy: -513.841701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.841701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.414677 (E_RNA)
where:
Base-Base interactions energy: -374.712
where: short stacking energy: -141.597
Base-Backbone interact. energy: -0.235
local terms energy: -139.468544
where:
bonds (distance) C4'-P energy: -23.336
bonds (distance) P-C4' energy: -21.195
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -43.826
Dist. restrs. and SS energy: 0.573 (S_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: 231
Temperature: 0.900000
Total energy: -574.534833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.534833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.935152 (E_RNA)
where:
Base-Base interactions energy: -417.247
where: short stacking energy: -162.512
Base-Backbone interact. energy: 0.131
local terms energy: -157.904954
where:
bonds (distance) C4'-P energy: -21.597
bonds (distance) P-C4' energy: -31.178
flat angles C4'-P-C4' energy: -33.379
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -48.569
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -586.944488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.944488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.253762 (E_RNA)
where:
Base-Base interactions energy: -422.391
where: short stacking energy: -171.734
Base-Backbone interact. energy: -0.006
local terms energy: -164.856845
where:
bonds (distance) C4'-P energy: -30.856
bonds (distance) P-C4' energy: -30.805
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -22.021
tors. eta vs tors. theta energy: -47.530
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: 3, replica: 7
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -568.526387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.526387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.689098 (E_RNA)
where:
Base-Base interactions energy: -414.090
where: short stacking energy: -167.862
Base-Backbone interact. energy: -0.031
local terms energy: -154.700902
where:
bonds (distance) C4'-P energy: -23.435
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -48.416
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -557.485114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.485114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.613647 (E_RNA)
where:
Base-Base interactions energy: -412.889
where: short stacking energy: -159.177
Base-Backbone interact. energy: -0.352
local terms energy: -144.372015
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -28.668
flat angles C4'-P-C4' energy: -27.410
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -43.248
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: 3
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -565.433777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.433777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.590632 (E_RNA)
where:
Base-Base interactions energy: -411.282
where: short stacking energy: -163.314
Base-Backbone interact. energy: -0.014
local terms energy: -159.242396
where:
bonds (distance) C4'-P energy: -22.621
bonds (distance) P-C4' energy: -31.838
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -50.211
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.948 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -550.804391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.804391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.375083 (E_RNA)
where:
Base-Base interactions energy: -403.604
where: short stacking energy: -155.509
Base-Backbone interact. energy: -0.010
local terms energy: -147.761296
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -25.315
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -16.432
tors. eta vs tors. theta energy: -47.238
Dist. restrs. and SS energy: 0.571 (S_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: 231
Temperature: 1.200000
Total energy: -543.907008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.907008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.754451 (E_RNA)
where:
Base-Base interactions energy: -395.790
where: short stacking energy: -156.398
Base-Backbone interact. energy: -0.001
local terms energy: -149.604735
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -24.606
flat angles C4'-P-C4' energy: -26.946
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -48.591
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -547.100458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.100458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.406022 (E_RNA)
where:
Base-Base interactions energy: -399.162
where: short stacking energy: -154.117
Base-Backbone interact. energy: -0.307
local terms energy: -147.936914
where:
bonds (distance) C4'-P energy: -24.824
bonds (distance) P-C4' energy: -24.627
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -44.614
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -524.964549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.964549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.622467 (E_RNA)
where:
Base-Base interactions energy: -396.232
where: short stacking energy: -154.826
Base-Backbone interact. energy: -0.013
local terms energy: -129.904715
where:
bonds (distance) C4'-P energy: -16.830
bonds (distance) P-C4' energy: -21.618
flat angles C4'-P-C4' energy: -28.128
flat angles P-C4'-P energy: -19.146
tors. eta vs tors. theta energy: -44.183
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -506.631423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.631423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.012795 (E_RNA)
where:
Base-Base interactions energy: -373.074
where: short stacking energy: -142.767
Base-Backbone interact. energy: -0.250
local terms energy: -133.971200
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -20.877
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -44.846
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -584.204239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.204239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.763508 (E_RNA)
where:
Base-Base interactions energy: -415.321
where: short stacking energy: -165.312
Base-Backbone interact. energy: -0.001
local terms energy: -169.441405
where:
bonds (distance) C4'-P energy: -32.265
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -26.298
tors. eta vs tors. theta energy: -50.322
Dist. restrs. and SS energy: 0.559 (S_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: 232
Temperature: 0.950000
Total energy: -580.988614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.988614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.206857 (E_RNA)
where:
Base-Base interactions energy: -422.395
where: short stacking energy: -170.946
Base-Backbone interact. energy: -0.003
local terms energy: -158.809167
where:
bonds (distance) C4'-P energy: -22.306
bonds (distance) P-C4' energy: -30.063
flat angles C4'-P-C4' energy: -33.407
flat angles P-C4'-P energy: -24.890
tors. eta vs tors. theta energy: -48.142
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: 3, replica: 7
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -580.262748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.262748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.520933 (E_RNA)
where:
Base-Base interactions energy: -408.438
where: short stacking energy: -161.871
Base-Backbone interact. energy: -0.790
local terms energy: -171.293152
where:
bonds (distance) C4'-P energy: -30.641
bonds (distance) P-C4' energy: -31.737
flat angles C4'-P-C4' energy: -33.380
flat angles P-C4'-P energy: -27.130
tors. eta vs tors. theta energy: -48.406
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -562.248580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.248580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.582335 (E_RNA)
where:
Base-Base interactions energy: -408.429
where: short stacking energy: -160.167
Base-Backbone interact. energy: -0.004
local terms energy: -154.149085
where:
bonds (distance) C4'-P energy: -21.914
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -32.484
flat angles P-C4'-P energy: -24.083
tors. eta vs tors. theta energy: -46.567
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -557.540014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.540014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.681247 (E_RNA)
where:
Base-Base interactions energy: -407.962
where: short stacking energy: -159.101
Base-Backbone interact. energy: -0.026
local terms energy: -149.692473
where:
bonds (distance) C4'-P energy: -23.489
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -34.060
flat angles P-C4'-P energy: -17.239
tors. eta vs tors. theta energy: -46.470
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -549.285327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.285327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.519720 (E_RNA)
where:
Base-Base interactions energy: -396.563
where: short stacking energy: -152.151
Base-Backbone interact. energy: -0.127
local terms energy: -152.829221
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -34.140
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -44.330
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -550.479052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.479052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.058551 (E_RNA)
where:
Base-Base interactions energy: -403.061
where: short stacking energy: -161.343
Base-Backbone interact. energy: -0.137
local terms energy: -147.860647
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -22.346
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -24.210
tors. eta vs tors. theta energy: -46.967
Dist. restrs. and SS energy: 0.579 (S_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: 232
Temperature: 1.250000
Total energy: -539.644979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.644979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.399296 (E_RNA)
where:
Base-Base interactions energy: -390.598
where: short stacking energy: -149.652
Base-Backbone interact. energy: -0.022
local terms energy: -150.250918
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -24.081
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -45.399
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -522.844254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.844254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.375083 (E_RNA)
where:
Base-Base interactions energy: -391.007
where: short stacking energy: -155.817
Base-Backbone interact. energy: -0.012
local terms energy: -133.315307
where:
bonds (distance) C4'-P energy: -24.122
bonds (distance) P-C4' energy: -22.794
flat angles C4'-P-C4' energy: -25.340
flat angles P-C4'-P energy: -17.045
tors. eta vs tors. theta energy: -44.015
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -527.925799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.925799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.190391 (E_RNA)
where:
Base-Base interactions energy: -397.369
where: short stacking energy: -149.169
Base-Backbone interact. energy: -0.004
local terms energy: -130.816861
where:
bonds (distance) C4'-P energy: -21.781
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -22.944
flat angles P-C4'-P energy: -16.968
tors. eta vs tors. theta energy: -44.210
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -580.649806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.649806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.808213 (E_RNA)
where:
Base-Base interactions energy: -423.244
where: short stacking energy: -163.873
Base-Backbone interact. energy: -0.592
local terms energy: -156.971896
where:
bonds (distance) C4'-P energy: -28.945
bonds (distance) P-C4' energy: -25.547
flat angles C4'-P-C4' energy: -32.279
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -46.827
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -584.293683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.293683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.460078 (E_RNA)
where:
Base-Base interactions energy: -419.138
where: short stacking energy: -163.927
Base-Backbone interact. energy: -0.001
local terms energy: -165.321139
where:
bonds (distance) C4'-P energy: -31.749
bonds (distance) P-C4' energy: -28.051
flat angles C4'-P-C4' energy: -33.533
flat angles P-C4'-P energy: -24.622
tors. eta vs tors. theta energy: -47.366
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: 3, replica: 5
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -569.153765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.153765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.279482 (E_RNA)
where:
Base-Base interactions energy: -416.393
where: short stacking energy: -169.115
Base-Backbone interact. energy: -0.288
local terms energy: -154.047319
where:
bonds (distance) C4'-P energy: -20.872
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -50.612
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -570.012779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.012779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.232771 (E_RNA)
where:
Base-Base interactions energy: -412.562
where: short stacking energy: -163.468
Base-Backbone interact. energy: 0.110
local terms energy: -157.780528
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -47.515
Dist. restrs. and SS energy: 0.220 (S_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: 233
Temperature: 1.100000
Total energy: -563.227730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.227730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.522959 (E_RNA)
where:
Base-Base interactions energy: -407.329
where: short stacking energy: -160.331
Base-Backbone interact. energy: -0.000
local terms energy: -156.507355
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -32.184
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -47.328
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -547.322663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.322663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.751737 (E_RNA)
where:
Base-Base interactions energy: -397.937
where: short stacking energy: -157.707
Base-Backbone interact. energy: -0.014
local terms energy: -149.799996
where:
bonds (distance) C4'-P energy: -27.646
bonds (distance) P-C4' energy: -25.181
flat angles C4'-P-C4' energy: -33.891
flat angles P-C4'-P energy: -20.362
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 0.429 (S_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: 233
Temperature: 1.200000
Total energy: -555.039698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.039698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.240887 (E_RNA)
where:
Base-Base interactions energy: -399.812
where: short stacking energy: -158.452
Base-Backbone interact. energy: -0.000
local terms energy: -155.428003
where:
bonds (distance) C4'-P energy: -29.037
bonds (distance) P-C4' energy: -24.287
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -46.694
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: 8, replica: 6
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -537.568760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.568760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.820981 (E_RNA)
where:
Base-Base interactions energy: -401.789
where: short stacking energy: -156.446
Base-Backbone interact. energy: -0.302
local terms energy: -136.222066
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -20.293
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -47.478
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -531.064470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.064470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.344998 (E_RNA)
where:
Base-Base interactions energy: -397.873
where: short stacking energy: -153.930
Base-Backbone interact. energy: -0.810
local terms energy: -132.662086
where:
bonds (distance) C4'-P energy: -21.490
bonds (distance) P-C4' energy: -23.049
flat angles C4'-P-C4' energy: -24.235
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -43.901
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: 10, replica: 9
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -520.261745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.261745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.547869 (E_RNA)
where:
Base-Base interactions energy: -378.613
where: short stacking energy: -147.496
Base-Backbone interact. energy: -0.027
local terms energy: -141.906938
where:
bonds (distance) C4'-P energy: -22.033
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -44.619
Dist. restrs. and SS energy: 0.286 (S_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: 234
Temperature: 0.900000
Total energy: -596.638154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.638154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.877749 (E_RNA)
where:
Base-Base interactions energy: -423.154
where: short stacking energy: -167.781
Base-Backbone interact. energy: -0.003
local terms energy: -173.949085
where:
bonds (distance) C4'-P energy: -34.552
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -34.983
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -50.763
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -580.071616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.071616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.178184 (E_RNA)
where:
Base-Base interactions energy: -424.456
where: short stacking energy: -171.623
Base-Backbone interact. energy: -0.002
local terms energy: -155.720353
where:
bonds (distance) C4'-P energy: -25.804
bonds (distance) P-C4' energy: -24.050
flat angles C4'-P-C4' energy: -32.164
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -46.942
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: 3, replica: 2
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -563.476711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.476711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.694775 (E_RNA)
where:
Base-Base interactions energy: -418.173
where: short stacking energy: -160.720
Base-Backbone interact. energy: -0.011
local terms energy: -145.654303
where:
bonds (distance) C4'-P energy: -22.831
bonds (distance) P-C4' energy: -23.129
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -45.250
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -567.725451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.725451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.934679 (E_RNA)
where:
Base-Base interactions energy: -409.590
where: short stacking energy: -159.873
Base-Backbone interact. energy: -0.049
local terms energy: -158.296094
where:
bonds (distance) C4'-P energy: -20.571
bonds (distance) P-C4' energy: -31.013
flat angles C4'-P-C4' energy: -36.637
flat angles P-C4'-P energy: -22.826
tors. eta vs tors. theta energy: -47.249
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: 5, replica: 10
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -546.052502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.052502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.334818 (E_RNA)
where:
Base-Base interactions energy: -393.428
where: short stacking energy: -148.119
Base-Backbone interact. energy: -0.131
local terms energy: -152.776408
where:
bonds (distance) C4'-P energy: -28.968
bonds (distance) P-C4' energy: -25.963
flat angles C4'-P-C4' energy: -32.139
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -44.701
Dist. restrs. and SS energy: 0.282 (S_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: 234
Temperature: 1.150000
Total energy: -549.825718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.825718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.340576 (E_RNA)
where:
Base-Base interactions energy: -398.793
where: short stacking energy: -158.932
Base-Backbone interact. energy: -0.162
local terms energy: -151.386251
where:
bonds (distance) C4'-P energy: -25.503
bonds (distance) P-C4' energy: -24.962
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -45.764
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -535.471580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.471580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.961410 (E_RNA)
where:
Base-Base interactions energy: -384.108
where: short stacking energy: -140.915
Base-Backbone interact. energy: -0.183
local terms energy: -151.669884
where:
bonds (distance) C4'-P energy: -27.088
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -26.404
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -44.337
Dist. restrs. and SS energy: 0.490 (S_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: 234
Temperature: 1.250000
Total energy: -538.579485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.579485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.967645 (E_RNA)
where:
Base-Base interactions energy: -388.207
where: short stacking energy: -157.288
Base-Backbone interact. energy: -0.006
local terms energy: -150.755248
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -25.117
flat angles C4'-P-C4' energy: -36.247
flat angles P-C4'-P energy: -18.782
tors. eta vs tors. theta energy: -46.763
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: 9, replica: 9
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -519.333127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.333127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.995679 (E_RNA)
where:
Base-Base interactions energy: -387.356
where: short stacking energy: -146.654
Base-Backbone interact. energy: -0.003
local terms energy: -136.183096
where:
bonds (distance) C4'-P energy: -19.860
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -14.259
tors. eta vs tors. theta energy: -45.809
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.547 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -512.407966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.407966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.496348 (E_RNA)
where:
Base-Base interactions energy: -375.651
where: short stacking energy: -146.424
Base-Backbone interact. energy: -0.052
local terms energy: -137.629409
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -24.214
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -44.063
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -595.506904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.506904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.695334 (E_RNA)
where:
Base-Base interactions energy: -424.926
where: short stacking energy: -170.354
Base-Backbone interact. energy: -0.044
local terms energy: -170.818925
where:
bonds (distance) C4'-P energy: -29.701
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -35.919
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -51.079
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -578.781931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.781931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.004762 (E_RNA)
where:
Base-Base interactions energy: -421.977
where: short stacking energy: -164.600
Base-Backbone interact. energy: -0.239
local terms energy: -156.788586
where:
bonds (distance) C4'-P energy: -27.265
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -46.437
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: 3, replica: 2
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -563.798452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.798452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.099681 (E_RNA)
where:
Base-Base interactions energy: -411.357
where: short stacking energy: -162.096
Base-Backbone interact. energy: -0.004
local terms energy: -152.738222
where:
bonds (distance) C4'-P energy: -28.507
bonds (distance) P-C4' energy: -24.587
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -45.508
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -556.956521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.956521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.238442 (E_RNA)
where:
Base-Base interactions energy: -406.716
where: short stacking energy: -160.132
Base-Backbone interact. energy: -0.004
local terms energy: -150.518355
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -25.312
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -17.553
tors. eta vs tors. theta energy: -47.330
Dist. restrs. and SS energy: 0.282 (S_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: 235
Temperature: 1.100000
Total energy: -560.540961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.540961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.718037 (E_RNA)
where:
Base-Base interactions energy: -411.656
where: short stacking energy: -157.202
Base-Backbone interact. energy: -0.211
local terms energy: -148.850956
where:
bonds (distance) C4'-P energy: -18.706
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -44.865
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -542.772063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.772063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.590575 (E_RNA)
where:
Base-Base interactions energy: -395.867
where: short stacking energy: -154.416
Base-Backbone interact. energy: -0.284
local terms energy: -147.439396
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -27.784
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -45.977
Dist. restrs. and SS energy: 0.819 (S_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: 235
Temperature: 1.200000
Total energy: -539.469041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.469041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.507258 (E_RNA)
where:
Base-Base interactions energy: -390.514
where: short stacking energy: -155.232
Base-Backbone interact. energy: -0.000
local terms energy: -149.992512
where:
bonds (distance) C4'-P energy: -28.679
bonds (distance) P-C4' energy: -25.587
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -45.317
Dist. restrs. and SS energy: 1.038 (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: 9
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -524.603963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.603963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.959970 (E_RNA)
where:
Base-Base interactions energy: -395.092
where: short stacking energy: -149.995
Base-Backbone interact. energy: -0.001
local terms energy: -137.220809
where:
bonds (distance) C4'-P energy: -21.323
bonds (distance) P-C4' energy: -27.075
flat angles C4'-P-C4' energy: -23.472
flat angles P-C4'-P energy: -18.535
tors. eta vs tors. theta energy: -46.816
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.354 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -533.861844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.861844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.319354 (E_RNA)
where:
Base-Base interactions energy: -391.102
where: short stacking energy: -150.935
Base-Backbone interact. energy: -0.375
local terms energy: -144.299555
where:
bonds (distance) C4'-P energy: -24.112
bonds (distance) P-C4' energy: -25.964
flat angles C4'-P-C4' energy: -28.371
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -45.476
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -517.228458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.228458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.387156 (E_RNA)
where:
Base-Base interactions energy: -383.544
where: short stacking energy: -143.785
Base-Backbone interact. energy: -0.041
local terms energy: -133.801822
where:
bonds (distance) C4'-P energy: -15.177
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -25.555
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -46.168
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: 7
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -589.452744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.452744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.556368 (E_RNA)
where:
Base-Base interactions energy: -423.539
where: short stacking energy: -168.260
Base-Backbone interact. energy: -0.004
local terms energy: -167.055033
where:
bonds (distance) C4'-P energy: -30.697
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -48.319
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -575.164901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.164901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.474895 (E_RNA)
where:
Base-Base interactions energy: -417.914
where: short stacking energy: -161.377
Base-Backbone interact. energy: -0.120
local terms energy: -157.440275
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -28.620
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -47.065
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -558.728319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.728319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.774085 (E_RNA)
where:
Base-Base interactions energy: -402.367
where: short stacking energy: -156.566
Base-Backbone interact. energy: -0.102
local terms energy: -156.304439
where:
bonds (distance) C4'-P energy: -30.773
bonds (distance) P-C4' energy: -31.553
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -44.104
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: 5
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -565.439832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.439832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.657730 (E_RNA)
where:
Base-Base interactions energy: -412.139
where: short stacking energy: -164.338
Base-Backbone interact. energy: -0.157
local terms energy: -153.362429
where:
bonds (distance) C4'-P energy: -23.934
bonds (distance) P-C4' energy: -26.596
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -27.133
tors. eta vs tors. theta energy: -47.182
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: 5, replica: 6
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -564.821691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.821691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.868040 (E_RNA)
where:
Base-Base interactions energy: -411.502
where: short stacking energy: -163.177
Base-Backbone interact. energy: -0.014
local terms energy: -153.352664
where:
bonds (distance) C4'-P energy: -22.380
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -27.595
flat angles P-C4'-P energy: -26.138
tors. eta vs tors. theta energy: -48.385
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -552.473451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.473451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.816053 (E_RNA)
where:
Base-Base interactions energy: -403.919
where: short stacking energy: -163.861
Base-Backbone interact. energy: -0.041
local terms energy: -148.856439
where:
bonds (distance) C4'-P energy: -27.973
bonds (distance) P-C4' energy: -28.010
flat angles C4'-P-C4' energy: -28.191
flat angles P-C4'-P energy: -19.369
tors. eta vs tors. theta energy: -45.314
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -529.210807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.210807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.565037 (E_RNA)
where:
Base-Base interactions energy: -390.224
where: short stacking energy: -156.250
Base-Backbone interact. energy: -0.208
local terms energy: -140.800658
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -35.433
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: -47.930
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -541.544213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.544213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.155412 (E_RNA)
where:
Base-Base interactions energy: -393.923
where: short stacking energy: -160.734
Base-Backbone interact. energy: -0.513
local terms energy: -147.718817
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -21.130
flat angles C4'-P-C4' energy: -33.977
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -43.961
Dist. restrs. and SS energy: 0.611 (S_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: 236
Temperature: 1.300000
Total energy: -524.761026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.761026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.299564 (E_RNA)
where:
Base-Base interactions energy: -372.374
where: short stacking energy: -149.121
Base-Backbone interact. energy: -0.045
local terms energy: -152.880819
where:
bonds (distance) C4'-P energy: -28.101
bonds (distance) P-C4' energy: -28.869
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -45.517
Dist. restrs. and SS energy: 0.539 (S_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: 236
Temperature: 1.350000
Total energy: -517.965019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.965019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.329313 (E_RNA)
where:
Base-Base interactions energy: -382.618
where: short stacking energy: -145.387
Base-Backbone interact. energy: -0.123
local terms energy: -135.589078
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -26.804
flat angles C4'-P-C4' energy: -26.831
flat angles P-C4'-P energy: -17.309
tors. eta vs tors. theta energy: -42.971
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -589.914900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.914900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.051558 (E_RNA)
where:
Base-Base interactions energy: -426.240
where: short stacking energy: -166.505
Base-Backbone interact. energy: -0.003
local terms energy: -163.808594
where:
bonds (distance) C4'-P energy: -25.038
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -49.417
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -581.177205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.177205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.964314 (E_RNA)
where:
Base-Base interactions energy: -417.596
where: short stacking energy: -167.864
Base-Backbone interact. energy: -0.004
local terms energy: -164.364689
where:
bonds (distance) C4'-P energy: -28.554
bonds (distance) P-C4' energy: -30.841
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -25.068
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 0.787 (S_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: 237
Temperature: 1.000000
Total energy: -559.646463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.646463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.734477 (E_RNA)
where:
Base-Base interactions energy: -405.167
where: short stacking energy: -158.861
Base-Backbone interact. energy: -0.179
local terms energy: -154.388620
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -42.729
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: 4, replica: 6
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -562.409540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.409540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.495979 (E_RNA)
where:
Base-Base interactions energy: -399.119
where: short stacking energy: -151.023
Base-Backbone interact. energy: -0.340
local terms energy: -163.036715
where:
bonds (distance) C4'-P energy: -27.616
bonds (distance) P-C4' energy: -32.520
flat angles C4'-P-C4' energy: -34.510
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -45.902
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -554.671861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.671861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.425221 (E_RNA)
where:
Base-Base interactions energy: -400.248
where: short stacking energy: -159.681
Base-Backbone interact. energy: -0.001
local terms energy: -155.176052
where:
bonds (distance) C4'-P energy: -23.964
bonds (distance) P-C4' energy: -30.720
flat angles C4'-P-C4' energy: -34.687
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -46.741
Dist. restrs. and SS energy: 0.753 (S_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: 237
Temperature: 1.150000
Total energy: -552.664831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.664831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.130423 (E_RNA)
where:
Base-Base interactions energy: -402.364
where: short stacking energy: -158.620
Base-Backbone interact. energy: -0.001
local terms energy: -150.764806
where:
bonds (distance) C4'-P energy: -23.679
bonds (distance) P-C4' energy: -24.759
flat angles C4'-P-C4' energy: -27.522
flat angles P-C4'-P energy: -28.581
tors. eta vs tors. theta energy: -46.224
Dist. restrs. and SS energy: 0.466 (S_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: 237
Temperature: 1.200000
Total energy: -544.541900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.541900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.657962 (E_RNA)
where:
Base-Base interactions energy: -406.496
where: short stacking energy: -158.256
Base-Backbone interact. energy: -0.050
local terms energy: -139.454283
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -26.384
flat angles P-C4'-P energy: -17.981
tors. eta vs tors. theta energy: -48.370
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -536.629827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.629827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.684506 (E_RNA)
where:
Base-Base interactions energy: -397.280
where: short stacking energy: -156.300
Base-Backbone interact. energy: 3.137
local terms energy: -143.541299
where:
bonds (distance) C4'-P energy: -26.144
bonds (distance) P-C4' energy: -24.604
flat angles C4'-P-C4' energy: -31.361
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -43.848
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -535.601593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.601593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.307322 (E_RNA)
where:
Base-Base interactions energy: -387.000
where: short stacking energy: -146.576
Base-Backbone interact. energy: -0.041
local terms energy: -149.293217
where:
bonds (distance) C4'-P energy: -26.334
bonds (distance) P-C4' energy: -27.859
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -44.929
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -521.320748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.320748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.803562 (E_RNA)
where:
Base-Base interactions energy: -384.284
where: short stacking energy: -153.991
Base-Backbone interact. energy: -0.221
local terms energy: -140.069477
where:
bonds (distance) C4'-P energy: -21.851
bonds (distance) P-C4' energy: -21.490
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -19.883
tors. eta vs tors. theta energy: -48.815
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -586.837853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.837853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.931116 (E_RNA)
where:
Base-Base interactions energy: -418.716
where: short stacking energy: -165.409
Base-Backbone interact. energy: -0.002
local terms energy: -168.212300
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -32.689
flat angles C4'-P-C4' energy: -32.197
flat angles P-C4'-P energy: -27.903
tors. eta vs tors. theta energy: -49.433
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: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -580.226022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.226022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.545534 (E_RNA)
where:
Base-Base interactions energy: -424.767
where: short stacking energy: -169.164
Base-Backbone interact. energy: -0.591
local terms energy: -155.958659
where:
bonds (distance) C4'-P energy: -23.007
bonds (distance) P-C4' energy: -32.640
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -47.626
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -578.484808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.484808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.776395 (E_RNA)
where:
Base-Base interactions energy: -424.814
where: short stacking energy: -168.077
Base-Backbone interact. energy: -0.002
local terms energy: -153.960479
where:
bonds (distance) C4'-P energy: -29.068
bonds (distance) P-C4' energy: -24.138
flat angles C4'-P-C4' energy: -31.910
flat angles P-C4'-P energy: -20.611
tors. eta vs tors. theta energy: -48.234
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -548.829421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.829421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.910809 (E_RNA)
where:
Base-Base interactions energy: -404.986
where: short stacking energy: -155.768
Base-Backbone interact. energy: -0.013
local terms energy: -143.911307
where:
bonds (distance) C4'-P energy: -20.426
bonds (distance) P-C4' energy: -23.354
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -22.260
tors. eta vs tors. theta energy: -43.157
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: 5, replica: 10
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -559.645992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.645992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.952786 (E_RNA)
where:
Base-Base interactions energy: -418.089
where: short stacking energy: -165.596
Base-Backbone interact. energy: -0.005
local terms energy: -141.858093
where:
bonds (distance) C4'-P energy: -19.755
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -44.858
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -565.872682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.872682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.083155 (E_RNA)
where:
Base-Base interactions energy: -405.398
where: short stacking energy: -151.783
Base-Backbone interact. energy: -0.001
local terms energy: -160.683905
where:
bonds (distance) C4'-P energy: -31.191
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -46.172
Dist. restrs. and SS energy: 0.210 (S_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: 238
Temperature: 1.200000
Total energy: -544.077690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.077690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.343396 (E_RNA)
where:
Base-Base interactions energy: -399.735
where: short stacking energy: -156.007
Base-Backbone interact. energy: 0.601
local terms energy: -146.058844
where:
bonds (distance) C4'-P energy: -22.307
bonds (distance) P-C4' energy: -29.646
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -43.333
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -532.880377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.880377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.194826 (E_RNA)
where:
Base-Base interactions energy: -393.711
where: short stacking energy: -155.978
Base-Backbone interact. energy: 0.547
local terms energy: -140.031703
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -16.946
tors. eta vs tors. theta energy: -46.817
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -531.352420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.352420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.714937 (E_RNA)
where:
Base-Base interactions energy: -390.931
where: short stacking energy: -149.542
Base-Backbone interact. energy: -0.043
local terms energy: -140.740297
where:
bonds (distance) C4'-P energy: -22.720
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -24.014
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -42.566
Dist. restrs. and SS energy: 0.363 (S_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: 238
Temperature: 1.350000
Total energy: -524.664659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.664659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.033663 (E_RNA)
where:
Base-Base interactions energy: -383.140
where: short stacking energy: -149.600
Base-Backbone interact. energy: -0.185
local terms energy: -142.451869
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -20.031
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -18.413
tors. eta vs tors. theta energy: -47.481
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -586.044767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.044767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.131232 (E_RNA)
where:
Base-Base interactions energy: -426.519
where: short stacking energy: -173.397
Base-Backbone interact. energy: -0.002
local terms energy: -159.610267
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -26.340
flat angles C4'-P-C4' energy: -35.612
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -47.749
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -580.250996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.250996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.496363 (E_RNA)
where:
Base-Base interactions energy: -420.679
where: short stacking energy: -166.317
Base-Backbone interact. energy: -0.001
local terms energy: -160.027790
where:
bonds (distance) C4'-P energy: -31.447
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -33.347
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -48.834
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -580.110664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.110664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.305814 (E_RNA)
where:
Base-Base interactions energy: -417.373
where: short stacking energy: -167.056
Base-Backbone interact. energy: -0.001
local terms energy: -162.931130
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -30.219
flat angles C4'-P-C4' energy: -33.409
flat angles P-C4'-P energy: -25.917
tors. eta vs tors. theta energy: -48.636
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -568.687319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.687319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.850081 (E_RNA)
where:
Base-Base interactions energy: -412.207
where: short stacking energy: -163.651
Base-Backbone interact. energy: -0.294
local terms energy: -156.348925
where:
bonds (distance) C4'-P energy: -23.429
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -26.942
tors. eta vs tors. theta energy: -48.050
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -546.169732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.169732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.247694 (E_RNA)
where:
Base-Base interactions energy: -397.855
where: short stacking energy: -157.383
Base-Backbone interact. energy: 0.319
local terms energy: -148.712194
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -28.251
flat angles P-C4'-P energy: -23.752
tors. eta vs tors. theta energy: -44.297
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -545.032101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.032101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.535671 (E_RNA)
where:
Base-Base interactions energy: -399.791
where: short stacking energy: -151.090
Base-Backbone interact. energy: -0.054
local terms energy: -145.690476
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -27.473
flat angles C4'-P-C4' energy: -27.770
flat angles P-C4'-P energy: -24.138
tors. eta vs tors. theta energy: -40.161
Dist. restrs. and SS energy: 0.504 (S_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: 239
Temperature: 1.200000
Total energy: -546.796421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.796421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.076873 (E_RNA)
where:
Base-Base interactions energy: -389.422
where: short stacking energy: -152.746
Base-Backbone interact. energy: -0.082
local terms energy: -157.573122
where:
bonds (distance) C4'-P energy: -24.209
bonds (distance) P-C4' energy: -32.187
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -25.027
tors. eta vs tors. theta energy: -46.510
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -528.647395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.647395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.041182 (E_RNA)
where:
Base-Base interactions energy: -393.085
where: short stacking energy: -154.145
Base-Backbone interact. energy: -0.006
local terms energy: -136.487687
where:
bonds (distance) C4'-P energy: -20.177
bonds (distance) P-C4' energy: -22.352
flat angles C4'-P-C4' energy: -28.897
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -45.478
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -520.985632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.985632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.201978 (E_RNA)
where:
Base-Base interactions energy: -390.937
where: short stacking energy: -153.258
Base-Backbone interact. energy: -0.001
local terms energy: -130.523240
where:
bonds (distance) C4'-P energy: -20.662
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -27.414
flat angles P-C4'-P energy: -16.613
tors. eta vs tors. theta energy: -45.033
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -525.308881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.308881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.425245 (E_RNA)
where:
Base-Base interactions energy: -384.199
where: short stacking energy: -149.693
Base-Backbone interact. energy: -0.149
local terms energy: -141.430259
where:
bonds (distance) C4'-P energy: -28.020
bonds (distance) P-C4' energy: -23.777
flat angles C4'-P-C4' energy: -26.368
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -42.381
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -593.564621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.564621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.833587 (E_RNA)
where:
Base-Base interactions energy: -431.293
where: short stacking energy: -176.094
Base-Backbone interact. energy: -0.101
local terms energy: -162.636571
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -29.556
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -52.566
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -581.629087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.629087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.906427 (E_RNA)
where:
Base-Base interactions energy: -420.316
where: short stacking energy: -170.157
Base-Backbone interact. energy: -0.001
local terms energy: -161.589202
where:
bonds (distance) C4'-P energy: -30.718
bonds (distance) P-C4' energy: -27.605
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -49.491
Dist. restrs. and SS energy: 0.277 (S_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: 240
Temperature: 1.000000
Total energy: -574.646219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.646219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.727015 (E_RNA)
where:
Base-Base interactions energy: -417.830
where: short stacking energy: -164.737
Base-Backbone interact. energy: -0.004
local terms energy: -156.893153
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -50.185
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -580.789408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.789408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.961581 (E_RNA)
where:
Base-Base interactions energy: -421.944
where: short stacking energy: -166.341
Base-Backbone interact. energy: -0.003
local terms energy: -159.014965
where:
bonds (distance) C4'-P energy: -23.063
bonds (distance) P-C4' energy: -29.000
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -51.123
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -548.317043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.317043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.807977 (E_RNA)
where:
Base-Base interactions energy: -409.684
where: short stacking energy: -162.408
Base-Backbone interact. energy: -0.160
local terms energy: -138.963929
where:
bonds (distance) C4'-P energy: -18.633
bonds (distance) P-C4' energy: -22.351
flat angles C4'-P-C4' energy: -29.499
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -48.249
Dist. restrs. and SS energy: 0.491 (S_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: 240
Temperature: 1.150000
Total energy: -549.472078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.472078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.721644 (E_RNA)
where:
Base-Base interactions energy: -403.897
where: short stacking energy: -154.603
Base-Backbone interact. energy: -0.021
local terms energy: -146.066758
where:
bonds (distance) C4'-P energy: -24.367
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -20.760
tors. eta vs tors. theta energy: -45.328
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -531.001707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.001707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.404154 (E_RNA)
where:
Base-Base interactions energy: -390.511
where: short stacking energy: -149.638
Base-Backbone interact. energy: -0.002
local terms energy: -141.983584
where:
bonds (distance) C4'-P energy: -23.579
bonds (distance) P-C4' energy: -29.777
flat angles C4'-P-C4' energy: -29.165
flat angles P-C4'-P energy: -13.786
tors. eta vs tors. theta energy: -45.677
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -531.196715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.196715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.421660 (E_RNA)
where:
Base-Base interactions energy: -395.867
where: short stacking energy: -154.339
Base-Backbone interact. energy: -0.280
local terms energy: -135.275210
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -26.245
flat angles P-C4'-P energy: -15.555
tors. eta vs tors. theta energy: -47.438
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -523.624691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.624691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.016485 (E_RNA)
where:
Base-Base interactions energy: -395.017
where: short stacking energy: -155.429
Base-Backbone interact. energy: -0.059
local terms energy: -128.940647
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -20.919
flat angles C4'-P-C4' energy: -21.111
flat angles P-C4'-P energy: -16.422
tors. eta vs tors. theta energy: -45.598
Dist. restrs. and SS energy: 0.392 (S_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: 240
Temperature: 1.350000
Total energy: -511.703245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.703245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.617315 (E_RNA)
where:
Base-Base interactions energy: -377.296
where: short stacking energy: -147.524
Base-Backbone interact. energy: -0.170
local terms energy: -135.150501
where:
bonds (distance) C4'-P energy: -18.299
bonds (distance) P-C4' energy: -25.454
flat angles C4'-P-C4' energy: -27.485
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -39.462
Dist. restrs. and SS energy: 0.914 (S_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: 241
Temperature: 0.900000
Total energy: -587.886774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.886774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.152358 (E_RNA)
where:
Base-Base interactions energy: -429.350
where: short stacking energy: -168.939
Base-Backbone interact. energy: -0.050
local terms energy: -158.752487
where:
bonds (distance) C4'-P energy: -22.009
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -48.526
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: 6
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -574.863732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.863732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.002414 (E_RNA)
where:
Base-Base interactions energy: -425.746
where: short stacking energy: -164.477
Base-Backbone interact. energy: -0.442
local terms energy: -148.813961
where:
bonds (distance) C4'-P energy: -24.046
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -46.686
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: 3, replica: 7
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -575.138011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.138011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.301938 (E_RNA)
where:
Base-Base interactions energy: -422.876
where: short stacking energy: -162.548
Base-Backbone interact. energy: -0.000
local terms energy: -154.053548
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -31.978
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -46.142
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -557.648199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.648199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.851125 (E_RNA)
where:
Base-Base interactions energy: -406.686
where: short stacking energy: -149.061
Base-Backbone interact. energy: -0.126
local terms energy: -151.039477
where:
bonds (distance) C4'-P energy: -22.432
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -32.476
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -45.560
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -567.562529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.562529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.641261 (E_RNA)
where:
Base-Base interactions energy: -413.807
where: short stacking energy: -160.408
Base-Backbone interact. energy: -0.041
local terms energy: -153.793253
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -30.224
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -43.242
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -535.019293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.019293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.224628 (E_RNA)
where:
Base-Base interactions energy: -389.628
where: short stacking energy: -150.679
Base-Backbone interact. energy: -0.001
local terms energy: -145.949181
where:
bonds (distance) C4'-P energy: -27.851
bonds (distance) P-C4' energy: -25.201
flat angles C4'-P-C4' energy: -31.259
flat angles P-C4'-P energy: -15.773
tors. eta vs tors. theta energy: -45.865
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -555.695388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.695388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.955777 (E_RNA)
where:
Base-Base interactions energy: -401.949
where: short stacking energy: -163.786
Base-Backbone interact. energy: -0.002
local terms energy: -154.005322
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -21.029
flat angles C4'-P-C4' energy: -34.402
flat angles P-C4'-P energy: -27.580
tors. eta vs tors. theta energy: -49.294
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -540.490172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.490172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.775281 (E_RNA)
where:
Base-Base interactions energy: -400.118
where: short stacking energy: -154.039
Base-Backbone interact. energy: -0.009
local terms energy: -140.647957
where:
bonds (distance) C4'-P energy: -26.126
bonds (distance) P-C4' energy: -22.013
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -19.029
tors. eta vs tors. theta energy: -44.966
Dist. restrs. and SS energy: 0.285 (S_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: 241
Temperature: 1.300000
Total energy: -524.207639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.207639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.045768 (E_RNA)
where:
Base-Base interactions energy: -384.610
where: short stacking energy: -153.209
Base-Backbone interact. energy: -0.017
local terms energy: -141.456563
where:
bonds (distance) C4'-P energy: -20.567
bonds (distance) P-C4' energy: -25.005
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -47.866
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -521.128149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.128149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.469465 (E_RNA)
where:
Base-Base interactions energy: -393.620
where: short stacking energy: -147.326
Base-Backbone interact. energy: -0.186
local terms energy: -127.663596
where:
bonds (distance) C4'-P energy: -20.956
bonds (distance) P-C4' energy: -19.279
flat angles C4'-P-C4' energy: -25.910
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -40.849
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: 1, replica: 6
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -594.318238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.318238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.371259 (E_RNA)
where:
Base-Base interactions energy: -427.547
where: short stacking energy: -172.117
Base-Backbone interact. energy: -0.000
local terms energy: -166.823519
where:
bonds (distance) C4'-P energy: -31.506
bonds (distance) P-C4' energy: -29.209
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -24.481
tors. eta vs tors. theta energy: -50.697
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: 4
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -598.400256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.400256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.489513 (E_RNA)
where:
Base-Base interactions energy: -428.923
where: short stacking energy: -172.986
Base-Backbone interact. energy: -0.001
local terms energy: -169.565601
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -30.881
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -26.576
tors. eta vs tors. theta energy: -51.213
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -569.478887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.478887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.664501 (E_RNA)
where:
Base-Base interactions energy: -415.234
where: short stacking energy: -160.380
Base-Backbone interact. energy: -0.004
local terms energy: -154.426507
where:
bonds (distance) C4'-P energy: -26.939
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -33.121
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -45.455
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -568.677039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.677039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.762433 (E_RNA)
where:
Base-Base interactions energy: -412.427
where: short stacking energy: -161.961
Base-Backbone interact. energy: -0.008
local terms energy: -156.730363
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -553.448299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.448299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.858768 (E_RNA)
where:
Base-Base interactions energy: -406.432
where: short stacking energy: -161.259
Base-Backbone interact. energy: -0.009
local terms energy: -149.125804
where:
bonds (distance) C4'-P energy: -24.386
bonds (distance) P-C4' energy: -26.593
flat angles C4'-P-C4' energy: -28.904
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -46.758
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -558.818835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.818835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.647064 (E_RNA)
where:
Base-Base interactions energy: -401.678
where: short stacking energy: -162.051
Base-Backbone interact. energy: -0.040
local terms energy: -157.929151
where:
bonds (distance) C4'-P energy: -28.959
bonds (distance) P-C4' energy: -27.965
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -25.123
tors. eta vs tors. theta energy: -46.177
Dist. restrs. and SS energy: 0.828 (S_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: 242
Temperature: 1.200000
Total energy: -544.179525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.179525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.356066 (E_RNA)
where:
Base-Base interactions energy: -406.554
where: short stacking energy: -157.461
Base-Backbone interact. energy: -0.043
local terms energy: -137.758561
where:
bonds (distance) C4'-P energy: -21.819
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -23.366
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -43.231
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -544.571390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.571390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.853648 (E_RNA)
where:
Base-Base interactions energy: -391.052
where: short stacking energy: -152.475
Base-Backbone interact. energy: -0.002
local terms energy: -154.768226
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -35.552
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -47.861
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -526.556502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.556502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.505405 (E_RNA)
where:
Base-Base interactions energy: -378.389
where: short stacking energy: -146.443
Base-Backbone interact. energy: 0.436
local terms energy: -152.901776
where:
bonds (distance) C4'-P energy: -29.120
bonds (distance) P-C4' energy: -20.990
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -25.120
tors. eta vs tors. theta energy: -44.883
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -529.245823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.245823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.120881 (E_RNA)
where:
Base-Base interactions energy: -397.938
where: short stacking energy: -160.018
Base-Backbone interact. energy: -0.002
local terms energy: -132.181089
where:
bonds (distance) C4'-P energy: -10.676
bonds (distance) P-C4' energy: -22.133
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -45.225
Dist. restrs. and SS energy: 0.875 (S_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: 243
Temperature: 0.900000
Total energy: -582.134589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.134589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.287300 (E_RNA)
where:
Base-Base interactions energy: -422.394
where: short stacking energy: -166.737
Base-Backbone interact. energy: -0.001
local terms energy: -159.891747
where:
bonds (distance) C4'-P energy: -32.523
bonds (distance) P-C4' energy: -24.350
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -26.284
tors. eta vs tors. theta energy: -47.345
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: 2, replica: 4
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -595.265323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.265323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.431744 (E_RNA)
where:
Base-Base interactions energy: -426.922
where: short stacking energy: -169.416
Base-Backbone interact. energy: -0.001
local terms energy: -169.061755
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -34.747
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -51.195
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -568.046514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.046514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.240161 (E_RNA)
where:
Base-Base interactions energy: -410.957
where: short stacking energy: -159.418
Base-Backbone interact. energy: -0.388
local terms energy: -156.895680
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -25.791
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -49.927
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -563.626611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.626611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.846861 (E_RNA)
where:
Base-Base interactions energy: -426.906
where: short stacking energy: -163.925
Base-Backbone interact. energy: -0.008
local terms energy: -142.429200
where:
bonds (distance) C4'-P energy: -20.302
bonds (distance) P-C4' energy: -24.226
flat angles C4'-P-C4' energy: -28.762
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.497 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -563.770774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.770774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.864158 (E_RNA)
where:
Base-Base interactions energy: -403.778
where: short stacking energy: -151.171
Base-Backbone interact. energy: -0.037
local terms energy: -162.605603
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -35.415
flat angles P-C4'-P energy: -22.097
tors. eta vs tors. theta energy: -49.254
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -547.518858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.518858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.704361 (E_RNA)
where:
Base-Base interactions energy: -414.844
where: short stacking energy: -165.428
Base-Backbone interact. energy: -0.020
local terms energy: -132.839825
where:
bonds (distance) C4'-P energy: -23.619
bonds (distance) P-C4' energy: -23.334
flat angles C4'-P-C4' energy: -23.388
flat angles P-C4'-P energy: -19.193
tors. eta vs tors. theta energy: -43.307
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -543.482472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.482472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.734134 (E_RNA)
where:
Base-Base interactions energy: -394.673
where: short stacking energy: -153.364
Base-Backbone interact. energy: -0.646
local terms energy: -148.415164
where:
bonds (distance) C4'-P energy: -23.929
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -26.945
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -49.030
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -533.956335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.956335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.262439 (E_RNA)
where:
Base-Base interactions energy: -388.319
where: short stacking energy: -147.069
Base-Backbone interact. energy: -0.047
local terms energy: -146.366638
where:
bonds (distance) C4'-P energy: -23.542
bonds (distance) P-C4' energy: -29.634
flat angles C4'-P-C4' energy: -25.701
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -44.296
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -522.233225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.233225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.701160 (E_RNA)
where:
Base-Base interactions energy: -385.502
where: short stacking energy: -147.353
Base-Backbone interact. energy: 0.587
local terms energy: -138.045786
where:
bonds (distance) C4'-P energy: -13.953
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -43.019
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -521.236998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.236998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.816659 (E_RNA)
where:
Base-Base interactions energy: -378.570
where: short stacking energy: -151.787
Base-Backbone interact. energy: -0.001
local terms energy: -143.245581
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -29.573
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -42.913
Dist. restrs. and SS energy: 0.580 (S_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: 244
Temperature: 0.900000
Total energy: -584.564147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.564147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.765153 (E_RNA)
where:
Base-Base interactions energy: -425.443
where: short stacking energy: -169.404
Base-Backbone interact. energy: -0.010
local terms energy: -159.312774
where:
bonds (distance) C4'-P energy: -27.598
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -26.388
tors. eta vs tors. theta energy: -50.024
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: 2, replica: 6
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -589.553419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.553419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.718254 (E_RNA)
where:
Base-Base interactions energy: -426.047
where: short stacking energy: -169.941
Base-Backbone interact. energy: -0.001
local terms energy: -164.576138
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -32.958
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -48.362
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -576.832082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.832082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.120698 (E_RNA)
where:
Base-Base interactions energy: -417.061
where: short stacking energy: -169.933
Base-Backbone interact. energy: 0.346
local terms energy: -163.183118
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -26.407
tors. eta vs tors. theta energy: -48.499
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -561.386286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.386286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.239223 (E_RNA)
where:
Base-Base interactions energy: -411.372
where: short stacking energy: -160.498
Base-Backbone interact. energy: -0.041
local terms energy: -150.826431
where:
bonds (distance) C4'-P energy: -23.977
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -32.508
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -44.413
Dist. restrs. and SS energy: 0.853 (S_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: 244
Temperature: 1.100000
Total energy: -549.995002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.995002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.633190 (E_RNA)
where:
Base-Base interactions energy: -400.374
where: short stacking energy: -157.328
Base-Backbone interact. energy: -0.005
local terms energy: -150.254830
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -42.392
Dist. restrs. and SS energy: 0.638 (S_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: 244
Temperature: 1.150000
Total energy: -542.517424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.517424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.128746 (E_RNA)
where:
Base-Base interactions energy: -387.773
where: short stacking energy: -150.001
Base-Backbone interact. energy: -0.750
local terms energy: -154.605394
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -33.973
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -46.039
Dist. restrs. and SS energy: 0.611 (S_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: 244
Temperature: 1.200000
Total energy: -538.025257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.025257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.223407 (E_RNA)
where:
Base-Base interactions energy: -406.004
where: short stacking energy: -159.172
Base-Backbone interact. energy: -0.017
local terms energy: -132.216619
where:
bonds (distance) C4'-P energy: -15.538
bonds (distance) P-C4' energy: -22.188
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -46.403
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -531.502360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.502360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.811830 (E_RNA)
where:
Base-Base interactions energy: -393.060
where: short stacking energy: -156.424
Base-Backbone interact. energy: -0.009
local terms energy: -138.742857
where:
bonds (distance) C4'-P energy: -20.943
bonds (distance) P-C4' energy: -24.172
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -19.126
tors. eta vs tors. theta energy: -44.515
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: 9, replica: 1
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -512.338316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.338316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.531201 (E_RNA)
where:
Base-Base interactions energy: -373.023
where: short stacking energy: -138.297
Base-Backbone interact. energy: -0.001
local terms energy: -139.507843
where:
bonds (distance) C4'-P energy: -22.311
bonds (distance) P-C4' energy: -27.434
flat angles C4'-P-C4' energy: -23.899
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -45.566
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: 10, replica: 8
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -533.037476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.037476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.637496 (E_RNA)
where:
Base-Base interactions energy: -381.708
where: short stacking energy: -148.338
Base-Backbone interact. energy: -0.332
local terms energy: -151.597359
where:
bonds (distance) C4'-P energy: -20.490
bonds (distance) P-C4' energy: -28.144
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -24.310
tors. eta vs tors. theta energy: -50.204
Dist. restrs. and SS energy: 0.600 (S_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: 245
Temperature: 0.900000
Total energy: -592.058456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.058456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.225286 (E_RNA)
where:
Base-Base interactions energy: -432.131
where: short stacking energy: -175.709
Base-Backbone interact. energy: -0.041
local terms energy: -160.053292
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -24.916
flat angles C4'-P-C4' energy: -33.399
flat angles P-C4'-P energy: -23.914
tors. eta vs tors. theta energy: -50.541
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: 2, replica: 6
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -577.853287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.853287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.240925 (E_RNA)
where:
Base-Base interactions energy: -416.894
where: short stacking energy: -161.556
Base-Backbone interact. energy: -0.334
local terms energy: -161.458197
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -29.777
flat angles C4'-P-C4' energy: -31.276
flat angles P-C4'-P energy: -27.114
tors. eta vs tors. theta energy: -48.277
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -566.600042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.600042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.817385 (E_RNA)
where:
Base-Base interactions energy: -408.436
where: short stacking energy: -157.575
Base-Backbone interact. energy: -0.045
local terms energy: -159.378680
where:
bonds (distance) C4'-P energy: -31.711
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -30.073
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -47.393
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -566.632394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.632394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.673289 (E_RNA)
where:
Base-Base interactions energy: -421.004
where: short stacking energy: -163.590
Base-Backbone interact. energy: -0.044
local terms energy: -145.625052
where:
bonds (distance) C4'-P energy: -19.825
bonds (distance) P-C4' energy: -25.067
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -47.506
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -558.405384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.405384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.683175 (E_RNA)
where:
Base-Base interactions energy: -415.746
where: short stacking energy: -158.575
Base-Backbone interact. energy: 0.126
local terms energy: -143.063798
where:
bonds (distance) C4'-P energy: -18.399
bonds (distance) P-C4' energy: -25.991
flat angles C4'-P-C4' energy: -35.059
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -42.266
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: 6, replica: 7
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -543.913056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.913056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.340805 (E_RNA)
where:
Base-Base interactions energy: -407.209
where: short stacking energy: -157.231
Base-Backbone interact. energy: -0.196
local terms energy: -137.056975
where:
bonds (distance) C4'-P energy: -22.221
bonds (distance) P-C4' energy: -18.205
flat angles C4'-P-C4' energy: -30.830
flat angles P-C4'-P energy: -18.405
tors. eta vs tors. theta energy: -47.396
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -552.818313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.818313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.008129 (E_RNA)
where:
Base-Base interactions energy: -410.981
where: short stacking energy: -159.217
Base-Backbone interact. energy: -0.025
local terms energy: -142.002900
where:
bonds (distance) C4'-P energy: -19.952
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -31.163
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -47.410
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -528.324989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.324989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.179383 (E_RNA)
where:
Base-Base interactions energy: -385.282
where: short stacking energy: -151.361
Base-Backbone interact. energy: -0.198
local terms energy: -143.699741
where:
bonds (distance) C4'-P energy: -23.164
bonds (distance) P-C4' energy: -25.226
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -44.526
Dist. restrs. and SS energy: 0.854 (S_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: 245
Temperature: 1.300000
Total energy: -525.940444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.940444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.227435 (E_RNA)
where:
Base-Base interactions energy: -388.157
where: short stacking energy: -149.712
Base-Backbone interact. energy: -0.251
local terms energy: -137.818733
where:
bonds (distance) C4'-P energy: -25.170
bonds (distance) P-C4' energy: -24.867
flat angles C4'-P-C4' energy: -25.949
flat angles P-C4'-P energy: -17.566
tors. eta vs tors. theta energy: -44.267
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -516.546429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.546429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.259201 (E_RNA)
where:
Base-Base interactions energy: -373.937
where: short stacking energy: -141.411
Base-Backbone interact. energy: 1.120
local terms energy: -144.442433
where:
bonds (distance) C4'-P energy: -25.894
bonds (distance) P-C4' energy: -24.051
flat angles C4'-P-C4' energy: -30.371
flat angles P-C4'-P energy: -23.201
tors. eta vs tors. theta energy: -40.927
Dist. restrs. and SS energy: 0.713 (S_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: 246
Temperature: 0.900000
Total energy: -584.281363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.281363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.589236 (E_RNA)
where:
Base-Base interactions energy: -414.607
where: short stacking energy: -168.438
Base-Backbone interact. energy: -0.001
local terms energy: -170.052617
where:
bonds (distance) C4'-P energy: -32.747
bonds (distance) P-C4' energy: -31.427
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -25.341
tors. eta vs tors. theta energy: -46.764
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -577.549509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.549509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.833225 (E_RNA)
where:
Base-Base interactions energy: -417.928
where: short stacking energy: -163.921
Base-Backbone interact. energy: -0.004
local terms energy: -159.901190
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -42.913
Dist. restrs. and SS energy: 0.284 (S_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: 246
Temperature: 1.000000
Total energy: -574.394443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.394443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.732668 (E_RNA)
where:
Base-Base interactions energy: -412.626
where: short stacking energy: -166.042
Base-Backbone interact. energy: -0.001
local terms energy: -162.164045
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -27.803
flat angles C4'-P-C4' energy: -34.820
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -49.000
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -559.137160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.137160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.405885 (E_RNA)
where:
Base-Base interactions energy: -405.915
where: short stacking energy: -158.639
Base-Backbone interact. energy: -0.003
local terms energy: -153.488875
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -26.571
flat angles C4'-P-C4' energy: -33.727
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -43.506
Dist. restrs. and SS energy: 0.269 (S_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: 246
Temperature: 1.100000
Total energy: -543.595535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.595535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.818535 (E_RNA)
where:
Base-Base interactions energy: -398.684
where: short stacking energy: -151.494
Base-Backbone interact. energy: -0.051
local terms energy: -145.083373
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -30.489
flat angles C4'-P-C4' energy: -29.339
flat angles P-C4'-P energy: -10.795
tors. eta vs tors. theta energy: -44.764
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -542.290960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.290960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.649097 (E_RNA)
where:
Base-Base interactions energy: -396.685
where: short stacking energy: -150.383
Base-Backbone interact. energy: -0.003
local terms energy: -145.960457
where:
bonds (distance) C4'-P energy: -19.866
bonds (distance) P-C4' energy: -21.942
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -27.280
tors. eta vs tors. theta energy: -46.047
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -529.959940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.959940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.736343 (E_RNA)
where:
Base-Base interactions energy: -378.335
where: short stacking energy: -154.631
Base-Backbone interact. energy: -0.081
local terms energy: -153.185048
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -26.236
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -46.266
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -537.476841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.476841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.735475 (E_RNA)
where:
Base-Base interactions energy: -402.839
where: short stacking energy: -157.270
Base-Backbone interact. energy: -0.122
local terms energy: -135.058480
where:
bonds (distance) C4'-P energy: -23.323
bonds (distance) P-C4' energy: -20.217
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -44.563
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -531.789394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.789394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.361340 (E_RNA)
where:
Base-Base interactions energy: -395.260
where: short stacking energy: -151.638
Base-Backbone interact. energy: -0.008
local terms energy: -137.093049
where:
bonds (distance) C4'-P energy: -23.065
bonds (distance) P-C4' energy: -23.916
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -45.348
Dist. restrs. and SS energy: 0.572 (S_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: 246
Temperature: 1.350000
Total energy: -520.780131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.780131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.347395 (E_RNA)
where:
Base-Base interactions energy: -379.355
where: short stacking energy: -143.675
Base-Backbone interact. energy: -1.148
local terms energy: -140.844062
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -18.937
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -44.926
Dist. restrs. and SS energy: 0.567 (S_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: 247
Temperature: 0.900000
Total energy: -586.914526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.914526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.243427 (E_RNA)
where:
Base-Base interactions energy: -428.737
where: short stacking energy: -174.249
Base-Backbone interact. energy: -0.253
local terms energy: -158.253051
where:
bonds (distance) C4'-P energy: -31.287
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -34.001
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -47.201
Dist. restrs. and SS energy: 0.329 (S_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: 247
Temperature: 0.950000
Total energy: -580.928546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.928546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.139900 (E_RNA)
where:
Base-Base interactions energy: -422.032
where: short stacking energy: -169.729
Base-Backbone interact. energy: -0.575
local terms energy: -158.532880
where:
bonds (distance) C4'-P energy: -25.597
bonds (distance) P-C4' energy: -26.801
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -48.936
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -570.165271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.165271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.572922 (E_RNA)
where:
Base-Base interactions energy: -413.227
where: short stacking energy: -165.077
Base-Backbone interact. energy: -0.131
local terms energy: -157.215072
where:
bonds (distance) C4'-P energy: -27.960
bonds (distance) P-C4' energy: -32.840
flat angles C4'-P-C4' energy: -28.707
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -45.421
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -551.591180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.591180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.992863 (E_RNA)
where:
Base-Base interactions energy: -413.273
where: short stacking energy: -160.815
Base-Backbone interact. energy: -0.159
local terms energy: -138.560518
where:
bonds (distance) C4'-P energy: -22.168
bonds (distance) P-C4' energy: -23.609
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -22.358
tors. eta vs tors. theta energy: -40.562
Dist. restrs. and SS energy: 0.402 (S_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: 247
Temperature: 1.100000
Total energy: -554.955456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.955456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.101721 (E_RNA)
where:
Base-Base interactions energy: -412.678
where: short stacking energy: -158.138
Base-Backbone interact. energy: -0.062
local terms energy: -142.361836
where:
bonds (distance) C4'-P energy: -19.118
bonds (distance) P-C4' energy: -26.753
flat angles C4'-P-C4' energy: -27.931
flat angles P-C4'-P energy: -25.166
tors. eta vs tors. theta energy: -43.393
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: 1
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -545.546470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.546470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.289508 (E_RNA)
where:
Base-Base interactions energy: -398.313
where: short stacking energy: -153.705
Base-Backbone interact. energy: -0.034
local terms energy: -147.943275
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -28.907
flat angles P-C4'-P energy: -17.272
tors. eta vs tors. theta energy: -46.768
Dist. restrs. and SS energy: 0.743 (S_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: 247
Temperature: 1.200000
Total energy: -532.777171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.777171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.412645 (E_RNA)
where:
Base-Base interactions energy: -389.309
where: short stacking energy: -146.329
Base-Backbone interact. energy: -0.002
local terms energy: -144.100889
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -27.184
flat angles C4'-P-C4' energy: -31.913
flat angles P-C4'-P energy: -15.354
tors. eta vs tors. theta energy: -44.372
Dist. restrs. and SS energy: 0.635 (S_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: 247
Temperature: 1.250000
Total energy: -534.654990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.654990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.157727 (E_RNA)
where:
Base-Base interactions energy: -391.115
where: short stacking energy: -156.460
Base-Backbone interact. energy: -0.214
local terms energy: -143.828890
where:
bonds (distance) C4'-P energy: -21.878
bonds (distance) P-C4' energy: -23.933
flat angles C4'-P-C4' energy: -28.685
flat angles P-C4'-P energy: -22.135
tors. eta vs tors. theta energy: -47.199
Dist. restrs. and SS energy: 0.503 (S_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: 247
Temperature: 1.300000
Total energy: -524.047401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.047401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.890514 (E_RNA)
where:
Base-Base interactions energy: -390.942
where: short stacking energy: -150.497
Base-Backbone interact. energy: 2.020
local terms energy: -135.968150
where:
bonds (distance) C4'-P energy: -19.988
bonds (distance) P-C4' energy: -24.449
flat angles C4'-P-C4' energy: -27.573
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -43.650
Dist. restrs. and SS energy: 0.843 (S_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: 247
Temperature: 1.350000
Total energy: -527.824685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.824685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.680609 (E_RNA)
where:
Base-Base interactions energy: -385.093
where: short stacking energy: -151.679
Base-Backbone interact. energy: -0.400
local terms energy: -143.186819
where:
bonds (distance) C4'-P energy: -20.949
bonds (distance) P-C4' energy: -24.038
flat angles C4'-P-C4' energy: -27.340
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -47.349
Dist. restrs. and SS energy: 0.856 (S_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: 248
Temperature: 0.900000
Total energy: -586.605643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.605643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.740681 (E_RNA)
where:
Base-Base interactions energy: -425.873
where: short stacking energy: -169.031
Base-Backbone interact. energy: -0.008
local terms energy: -160.859632
where:
bonds (distance) C4'-P energy: -26.850
bonds (distance) P-C4' energy: -34.166
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -46.945
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: 2, replica: 6
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -583.877507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.877507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.137525 (E_RNA)
where:
Base-Base interactions energy: -424.378
where: short stacking energy: -169.429
Base-Backbone interact. energy: -0.008
local terms energy: -159.750980
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -49.708
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: 3, replica: 7
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -567.260865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.260865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.571657 (E_RNA)
where:
Base-Base interactions energy: -415.963
where: short stacking energy: -161.127
Base-Backbone interact. energy: -0.003
local terms energy: -151.605137
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -32.574
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -19.235
tors. eta vs tors. theta energy: -45.835
Dist. restrs. and SS energy: 0.311 (S_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: 248
Temperature: 1.050000
Total energy: -563.159339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.159339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.382172 (E_RNA)
where:
Base-Base interactions energy: -410.116
where: short stacking energy: -160.864
Base-Backbone interact. energy: -0.279
local terms energy: -152.986367
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -24.421
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -45.628
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: 5, replica: 10
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -558.904390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.904390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.072468 (E_RNA)
where:
Base-Base interactions energy: -404.532
where: short stacking energy: -159.495
Base-Backbone interact. energy: -0.002
local terms energy: -154.538339
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -23.646
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -45.434
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -543.589169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.589169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.949206 (E_RNA)
where:
Base-Base interactions energy: -394.136
where: short stacking energy: -154.871
Base-Backbone interact. energy: -0.022
local terms energy: -150.900936
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -29.821
flat angles C4'-P-C4' energy: -25.074
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -45.205
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -547.081706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.081706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.638531 (E_RNA)
where:
Base-Base interactions energy: -394.088
where: short stacking energy: -152.789
Base-Backbone interact. energy: -0.115
local terms energy: -153.435857
where:
bonds (distance) C4'-P energy: -29.032
bonds (distance) P-C4' energy: -26.302
flat angles C4'-P-C4' energy: -33.664
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -44.532
Dist. restrs. and SS energy: 0.557 (S_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: 248
Temperature: 1.250000
Total energy: -524.827039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.827039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.737429 (E_RNA)
where:
Base-Base interactions energy: -393.061
where: short stacking energy: -141.948
Base-Backbone interact. energy: -0.169
local terms energy: -133.506781
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -18.893
flat angles C4'-P-C4' energy: -30.729
flat angles P-C4'-P energy: -19.914
tors. eta vs tors. theta energy: -40.319
Dist. restrs. and SS energy: 1.910 (S_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: 248
Temperature: 1.300000
Total energy: -532.999036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.999036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.544623 (E_RNA)
where:
Base-Base interactions energy: -382.861
where: short stacking energy: -141.342
Base-Backbone interact. energy: -0.163
local terms energy: -150.521148
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -29.302
flat angles C4'-P-C4' energy: -25.937
flat angles P-C4'-P energy: -22.709
tors. eta vs tors. theta energy: -46.951
Dist. restrs. and SS energy: 0.546 (S_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: 248
Temperature: 1.350000
Total energy: -494.828204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.828204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.759464 (E_RNA)
where:
Base-Base interactions energy: -373.620
where: short stacking energy: -141.727
Base-Backbone interact. energy: -0.022
local terms energy: -124.118045
where:
bonds (distance) C4'-P energy: -11.199
bonds (distance) P-C4' energy: -20.187
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -39.902
Dist. restrs. and SS energy: 2.931 (S_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: 249
Temperature: 0.900000
Total energy: -586.716972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.716972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.785258 (E_RNA)
where:
Base-Base interactions energy: -432.247
where: short stacking energy: -173.550
Base-Backbone interact. energy: -0.004
local terms energy: -155.193647
where:
bonds (distance) C4'-P energy: -17.868
bonds (distance) P-C4' energy: -25.911
flat angles C4'-P-C4' energy: -33.692
flat angles P-C4'-P energy: -26.242
tors. eta vs tors. theta energy: -51.481
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -579.368243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.368243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.894919 (E_RNA)
where:
Base-Base interactions energy: -416.271
where: short stacking energy: -165.804
Base-Backbone interact. energy: -0.020
local terms energy: -163.744105
where:
bonds (distance) C4'-P energy: -30.155
bonds (distance) P-C4' energy: -33.682
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -48.269
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -573.827043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.827043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.032223 (E_RNA)
where:
Base-Base interactions energy: -411.820
where: short stacking energy: -163.858
Base-Backbone interact. energy: -0.001
local terms energy: -162.211277
where:
bonds (distance) C4'-P energy: -28.651
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -34.939
flat angles P-C4'-P energy: -23.752
tors. eta vs tors. theta energy: -45.158
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -572.555732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.555732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.079462 (E_RNA)
where:
Base-Base interactions energy: -416.793
where: short stacking energy: -166.247
Base-Backbone interact. energy: -0.008
local terms energy: -156.278630
where:
bonds (distance) C4'-P energy: -28.574
bonds (distance) P-C4' energy: -24.207
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -25.104
tors. eta vs tors. theta energy: -47.291
Dist. restrs. and SS energy: 0.524 (S_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: 249
Temperature: 1.100000
Total energy: -557.583794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.583794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.833566 (E_RNA)
where:
Base-Base interactions energy: -402.764
where: short stacking energy: -156.433
Base-Backbone interact. energy: -0.062
local terms energy: -155.007170
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -25.184
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -46.621
Dist. restrs. and SS energy: 0.250 (S_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: 249
Temperature: 1.150000
Total energy: -552.792840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.792840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.067834 (E_RNA)
where:
Base-Base interactions energy: -402.062
where: short stacking energy: -161.911
Base-Backbone interact. energy: -0.001
local terms energy: -152.018262
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -26.155
flat angles C4'-P-C4' energy: -33.926
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -531.098717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.098717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.277747 (E_RNA)
where:
Base-Base interactions energy: -392.179
where: short stacking energy: -152.185
Base-Backbone interact. energy: -0.245
local terms energy: -138.853892
where:
bonds (distance) C4'-P energy: -20.587
bonds (distance) P-C4' energy: -28.337
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -20.472
tors. eta vs tors. theta energy: -41.872
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -548.159578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.159578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.668669 (E_RNA)
where:
Base-Base interactions energy: -407.533
where: short stacking energy: -159.461
Base-Backbone interact. energy: -0.823
local terms energy: -140.312296
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -26.068
flat angles C4'-P-C4' energy: -29.477
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 0.509 (S_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: 249
Temperature: 1.300000
Total energy: -533.035413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.035413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.253456 (E_RNA)
where:
Base-Base interactions energy: -388.890
where: short stacking energy: -147.163
Base-Backbone interact. energy: -0.071
local terms energy: -144.291913
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -24.963
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -43.733
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: 10, replica: 9
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -503.021222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.021222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.574462 (E_RNA)
where:
Base-Base interactions energy: -380.740
where: short stacking energy: -137.066
Base-Backbone interact. energy: -0.059
local terms energy: -124.909166
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -17.285
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -13.965
tors. eta vs tors. theta energy: -40.511
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -581.785839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.785839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.216568 (E_RNA)
where:
Base-Base interactions energy: -427.642
where: short stacking energy: -171.871
Base-Backbone interact. energy: -0.220
local terms energy: -154.446068
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -29.000
flat angles P-C4'-P energy: -18.363
tors. eta vs tors. theta energy: -48.789
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -573.528619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.528619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.935364 (E_RNA)
where:
Base-Base interactions energy: -410.815
where: short stacking energy: -157.783
Base-Backbone interact. energy: -0.647
local terms energy: -162.473401
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -33.695
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -24.902
tors. eta vs tors. theta energy: -46.603
Dist. restrs. and SS energy: 0.407 (S_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: 250
Temperature: 1.000000
Total energy: -569.889053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.889053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.744533 (E_RNA)
where:
Base-Base interactions energy: -410.032
where: short stacking energy: -165.152
Base-Backbone interact. energy: -0.119
local terms energy: -160.656334
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -31.548
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -49.984
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -562.145852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.145852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.596550 (E_RNA)
where:
Base-Base interactions energy: -404.849
where: short stacking energy: -160.924
Base-Backbone interact. energy: -0.338
local terms energy: -157.409824
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -26.486
flat angles C4'-P-C4' energy: -31.806
flat angles P-C4'-P energy: -23.087
tors. eta vs tors. theta energy: -44.890
Dist. restrs. and SS energy: 0.451 (S_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: 250
Temperature: 1.100000
Total energy: -565.565047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.565047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.883991 (E_RNA)
where:
Base-Base interactions energy: -407.525
where: short stacking energy: -164.511
Base-Backbone interact. energy: -0.048
local terms energy: -158.851632
where:
bonds (distance) C4'-P energy: -22.726
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -31.727
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -49.452
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -546.498858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.498858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.707814 (E_RNA)
where:
Base-Base interactions energy: -404.688
where: short stacking energy: -153.158
Base-Backbone interact. energy: -0.019
local terms energy: -142.138926
where:
bonds (distance) C4'-P energy: -22.918
bonds (distance) P-C4' energy: -16.385
flat angles C4'-P-C4' energy: -34.272
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -48.014
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -548.057626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.057626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.615723 (E_RNA)
where:
Base-Base interactions energy: -401.584
where: short stacking energy: -156.142
Base-Backbone interact. energy: -0.010
local terms energy: -147.022170
where:
bonds (distance) C4'-P energy: -29.976
bonds (distance) P-C4' energy: -21.388
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -43.010
Dist. restrs. and SS energy: 0.558 (S_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: 250
Temperature: 1.250000
Total energy: -533.811279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.811279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.185710 (E_RNA)
where:
Base-Base interactions energy: -396.940
where: short stacking energy: -155.486
Base-Backbone interact. energy: -0.168
local terms energy: -137.077567
where:
bonds (distance) C4'-P energy: -21.524
bonds (distance) P-C4' energy: -21.439
flat angles C4'-P-C4' energy: -26.671
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -45.531
Dist. restrs. and SS energy: 0.374 (S_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: 250
Temperature: 1.300000
Total energy: -514.840552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.840552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.200158 (E_RNA)
where:
Base-Base interactions energy: -386.703
where: short stacking energy: -146.440
Base-Backbone interact. energy: -0.221
local terms energy: -130.133639
where:
bonds (distance) C4'-P energy: -19.698
bonds (distance) P-C4' energy: -25.028
flat angles C4'-P-C4' energy: -23.556
flat angles P-C4'-P energy: -18.488
tors. eta vs tors. theta energy: -43.364
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -528.397013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.397013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.609931 (E_RNA)
where:
Base-Base interactions energy: -389.062
where: short stacking energy: -148.073
Base-Backbone interact. energy: -0.024
local terms energy: -139.524100
where:
bonds (distance) C4'-P energy: -14.935
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -46.337
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -597.484576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.484576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.707996 (E_RNA)
where:
Base-Base interactions energy: -430.490
where: short stacking energy: -170.545
Base-Backbone interact. energy: -0.000
local terms energy: -167.218030
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -35.721
flat angles P-C4'-P energy: -25.874
tors. eta vs tors. theta energy: -49.820
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: 2, replica: 7
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -578.284362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.284362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.439426 (E_RNA)
where:
Base-Base interactions energy: -426.345
where: short stacking energy: -166.273
Base-Backbone interact. energy: -0.001
local terms energy: -152.724414
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -28.316
flat angles C4'-P-C4' energy: -32.597
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -47.213
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -571.477484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.477484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.678227 (E_RNA)
where:
Base-Base interactions energy: -418.330
where: short stacking energy: -164.675
Base-Backbone interact. energy: -0.001
local terms energy: -154.159481
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -29.265
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -46.708
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -567.500079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.500079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.867605 (E_RNA)
where:
Base-Base interactions energy: -410.558
where: short stacking energy: -159.728
Base-Backbone interact. energy: -0.023
local terms energy: -158.562776
where:
bonds (distance) C4'-P energy: -19.626
bonds (distance) P-C4' energy: -31.871
flat angles C4'-P-C4' energy: -33.322
flat angles P-C4'-P energy: -26.427
tors. eta vs tors. theta energy: -47.316
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -568.028619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.028619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.354032 (E_RNA)
where:
Base-Base interactions energy: -410.941
where: short stacking energy: -158.872
Base-Backbone interact. energy: -0.814
local terms energy: -156.599479
where:
bonds (distance) C4'-P energy: -32.498
bonds (distance) P-C4' energy: -27.065
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -45.914
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -541.025523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.025523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.547956 (E_RNA)
where:
Base-Base interactions energy: -396.596
where: short stacking energy: -153.449
Base-Backbone interact. energy: -0.009
local terms energy: -144.943717
where:
bonds (distance) C4'-P energy: -20.542
bonds (distance) P-C4' energy: -24.812
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -45.800
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -542.408041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.408041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.667699 (E_RNA)
where:
Base-Base interactions energy: -405.081
where: short stacking energy: -160.327
Base-Backbone interact. energy: 0.994
local terms energy: -138.979490
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -22.752
flat angles C4'-P-C4' energy: -23.539
flat angles P-C4'-P energy: -25.690
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -527.943761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.943761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.485647 (E_RNA)
where:
Base-Base interactions energy: -395.489
where: short stacking energy: -152.263
Base-Backbone interact. energy: -0.131
local terms energy: -132.865475
where:
bonds (distance) C4'-P energy: -21.203
bonds (distance) P-C4' energy: -23.679
flat angles C4'-P-C4' energy: -28.179
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -42.948
Dist. restrs. and SS energy: 0.542 (S_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: 251
Temperature: 1.300000
Total energy: -517.783894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.783894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.036223 (E_RNA)
where:
Base-Base interactions energy: -384.182
where: short stacking energy: -145.486
Base-Backbone interact. energy: -0.119
local terms energy: -137.109175
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -26.233
flat angles C4'-P-C4' energy: -25.734
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -42.873
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -527.517482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.517482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.728572 (E_RNA)
where:
Base-Base interactions energy: -387.720
where: short stacking energy: -147.009
Base-Backbone interact. energy: -0.013
local terms energy: -139.995303
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -18.846
tors. eta vs tors. theta energy: -42.797
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -591.831483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.831483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.084383 (E_RNA)
where:
Base-Base interactions energy: -423.477
where: short stacking energy: -168.778
Base-Backbone interact. energy: -0.003
local terms energy: -168.604079
where:
bonds (distance) C4'-P energy: -30.516
bonds (distance) P-C4' energy: -28.916
flat angles C4'-P-C4' energy: -34.431
flat angles P-C4'-P energy: -25.506
tors. eta vs tors. theta energy: -49.236
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: 2, replica: 7
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -582.998726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.998726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.127049 (E_RNA)
where:
Base-Base interactions energy: -414.057
where: short stacking energy: -169.266
Base-Backbone interact. energy: -0.001
local terms energy: -169.069383
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -26.212
tors. eta vs tors. theta energy: -50.064
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: 3, replica: 1
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -554.192886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.192886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.344908 (E_RNA)
where:
Base-Base interactions energy: -409.216
where: short stacking energy: -159.225
Base-Backbone interact. energy: -0.087
local terms energy: -146.525760
where:
bonds (distance) C4'-P energy: -21.613
bonds (distance) P-C4' energy: -31.275
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -19.358
tors. eta vs tors. theta energy: -43.638
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -564.440223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.440223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.616074 (E_RNA)
where:
Base-Base interactions energy: -413.182
where: short stacking energy: -162.474
Base-Backbone interact. energy: -0.482
local terms energy: -150.951544
where:
bonds (distance) C4'-P energy: -17.859
bonds (distance) P-C4' energy: -30.843
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -49.298
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -552.071535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.071535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.178107 (E_RNA)
where:
Base-Base interactions energy: -399.828
where: short stacking energy: -150.786
Base-Backbone interact. energy: -0.281
local terms energy: -152.069583
where:
bonds (distance) C4'-P energy: -24.532
bonds (distance) P-C4' energy: -29.841
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -19.377
tors. eta vs tors. theta energy: -47.162
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: 252
Temperature: 1.150000
Total energy: -550.790416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.790416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.028693 (E_RNA)
where:
Base-Base interactions energy: -402.108
where: short stacking energy: -160.029
Base-Backbone interact. energy: -0.068
local terms energy: -148.851942
where:
bonds (distance) C4'-P energy: -21.676
bonds (distance) P-C4' energy: -27.056
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -19.709
tors. eta vs tors. theta energy: -49.740
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -554.311149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.311149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.993874 (E_RNA)
where:
Base-Base interactions energy: -405.255
where: short stacking energy: -159.804
Base-Backbone interact. energy: -0.001
local terms energy: -149.817039
where:
bonds (distance) C4'-P energy: -24.668
bonds (distance) P-C4' energy: -24.131
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -21.008
tors. eta vs tors. theta energy: -47.383
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -532.687706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.687706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.070242 (E_RNA)
where:
Base-Base interactions energy: -389.276
where: short stacking energy: -150.410
Base-Backbone interact. energy: -0.040
local terms energy: -143.754912
where:
bonds (distance) C4'-P energy: -15.999
bonds (distance) P-C4' energy: -34.516
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -15.036
tors. eta vs tors. theta energy: -48.337
Dist. restrs. and SS energy: 0.383 (S_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: 252
Temperature: 1.300000
Total energy: -523.564662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.564662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.232967 (E_RNA)
where:
Base-Base interactions energy: -381.218
where: short stacking energy: -140.674
Base-Backbone interact. energy: -0.003
local terms energy: -143.012302
where:
bonds (distance) C4'-P energy: -23.984
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -16.484
tors. eta vs tors. theta energy: -44.441
Dist. restrs. and SS energy: 0.668 (S_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: 252
Temperature: 1.350000
Total energy: -512.664421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.664421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.198784 (E_RNA)
where:
Base-Base interactions energy: -386.695
where: short stacking energy: -148.071
Base-Backbone interact. energy: -0.008
local terms energy: -126.697507
where:
bonds (distance) C4'-P energy: -22.470
bonds (distance) P-C4' energy: -19.000
flat angles C4'-P-C4' energy: -25.074
flat angles P-C4'-P energy: -17.566
tors. eta vs tors. theta energy: -42.588
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -591.929802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.929802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.415573 (E_RNA)
where:
Base-Base interactions energy: -425.192
where: short stacking energy: -169.360
Base-Backbone interact. energy: -0.007
local terms energy: -167.215827
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -31.994
flat angles P-C4'-P energy: -24.101
tors. eta vs tors. theta energy: -50.742
Dist. restrs. and SS energy: 0.486 (S_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: 253
Temperature: 0.950000
Total energy: -576.136636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.136636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.746099 (E_RNA)
where:
Base-Base interactions energy: -420.120
where: short stacking energy: -161.887
Base-Backbone interact. energy: -0.026
local terms energy: -156.600918
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -31.790
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -47.281
Dist. restrs. and SS energy: 0.609 (S_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: 253
Temperature: 1.000000
Total energy: -579.417740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.417740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.919824 (E_RNA)
where:
Base-Base interactions energy: -422.215
where: short stacking energy: -169.916
Base-Backbone interact. energy: -0.588
local terms energy: -157.117399
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -24.984
flat angles C4'-P-C4' energy: -34.230
flat angles P-C4'-P energy: -23.933
tors. eta vs tors. theta energy: -47.277
Dist. restrs. and SS energy: 0.502 (S_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: 253
Temperature: 1.050000
Total energy: -549.410773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.410773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.074219 (E_RNA)
where:
Base-Base interactions energy: -404.947
where: short stacking energy: -158.907
Base-Backbone interact. energy: -0.028
local terms energy: -145.099202
where:
bonds (distance) C4'-P energy: -21.936
bonds (distance) P-C4' energy: -24.659
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -24.308
tors. eta vs tors. theta energy: -43.442
Dist. restrs. and SS energy: 0.663 (S_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: 253
Temperature: 1.100000
Total energy: -563.708150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.708150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.990255 (E_RNA)
where:
Base-Base interactions energy: -404.606
where: short stacking energy: -159.596
Base-Backbone interact. energy: -0.038
local terms energy: -159.345545
where:
bonds (distance) C4'-P energy: -27.857
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -47.190
Dist. restrs. and SS energy: 0.282 (S_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: 253
Temperature: 1.150000
Total energy: -554.360368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.360368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.547603 (E_RNA)
where:
Base-Base interactions energy: -405.109
where: short stacking energy: -157.089
Base-Backbone interact. energy: -0.001
local terms energy: -149.437999
where:
bonds (distance) C4'-P energy: -20.982
bonds (distance) P-C4' energy: -21.884
flat angles C4'-P-C4' energy: -32.450
flat angles P-C4'-P energy: -26.764
tors. eta vs tors. theta energy: -47.358
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -546.207628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.207628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.483905 (E_RNA)
where:
Base-Base interactions energy: -408.826
where: short stacking energy: -159.082
Base-Backbone interact. energy: -0.061
local terms energy: -137.717865
where:
bonds (distance) C4'-P energy: -25.458
bonds (distance) P-C4' energy: -23.372
flat angles C4'-P-C4' energy: -27.915
flat angles P-C4'-P energy: -17.774
tors. eta vs tors. theta energy: -43.199
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -530.649979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.649979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.770762 (E_RNA)
where:
Base-Base interactions energy: -395.094
where: short stacking energy: -152.778
Base-Backbone interact. energy: -0.170
local terms energy: -135.506672
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -20.690
flat angles C4'-P-C4' energy: -23.844
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -43.428
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -513.067995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.067995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.173174 (E_RNA)
where:
Base-Base interactions energy: -372.870
where: short stacking energy: -145.614
Base-Backbone interact. energy: -0.000
local terms energy: -143.303276
where:
bonds (distance) C4'-P energy: -21.191
bonds (distance) P-C4' energy: -25.626
flat angles C4'-P-C4' energy: -32.817
flat angles P-C4'-P energy: -19.689
tors. eta vs tors. theta energy: -43.981
Dist. restrs. and SS energy: 3.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -515.410518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.410518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.150709 (E_RNA)
where:
Base-Base interactions energy: -369.242
where: short stacking energy: -140.651
Base-Backbone interact. energy: -0.004
local terms energy: -147.514905
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -28.631
flat angles C4'-P-C4' energy: -28.212
flat angles P-C4'-P energy: -26.778
tors. eta vs tors. theta energy: -46.140
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -582.397252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.397252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.549357 (E_RNA)
where:
Base-Base interactions energy: -414.429
where: short stacking energy: -163.987
Base-Backbone interact. energy: -0.575
local terms energy: -167.545845
where:
bonds (distance) C4'-P energy: -30.676
bonds (distance) P-C4' energy: -29.396
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -48.927
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -580.494583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.494583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.307827 (E_RNA)
where:
Base-Base interactions energy: -414.096
where: short stacking energy: -164.627
Base-Backbone interact. energy: -0.291
local terms energy: -166.920267
where:
bonds (distance) C4'-P energy: -29.734
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -30.772
flat angles P-C4'-P energy: -23.797
tors. eta vs tors. theta energy: -51.627
Dist. restrs. and SS energy: 0.813 (S_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: 254
Temperature: 1.000000
Total energy: -565.253548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.253548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.433513 (E_RNA)
where:
Base-Base interactions energy: -411.297
where: short stacking energy: -160.983
Base-Backbone interact. energy: -0.042
local terms energy: -154.094515
where:
bonds (distance) C4'-P energy: -31.364
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -31.658
flat angles P-C4'-P energy: -22.780
tors. eta vs tors. theta energy: -45.866
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -560.362216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.362216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.903031 (E_RNA)
where:
Base-Base interactions energy: -407.699
where: short stacking energy: -166.664
Base-Backbone interact. energy: -0.089
local terms energy: -153.650594
where:
bonds (distance) C4'-P energy: -28.802
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -43.654
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -561.306090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.306090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.380269 (E_RNA)
where:
Base-Base interactions energy: -408.621
where: short stacking energy: -153.254
Base-Backbone interact. energy: -0.001
local terms energy: -152.757996
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -24.747
flat angles C4'-P-C4' energy: -32.291
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -46.189
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -554.166239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.166239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.641339 (E_RNA)
where:
Base-Base interactions energy: -411.205
where: short stacking energy: -158.544
Base-Backbone interact. energy: -0.642
local terms energy: -142.793580
where:
bonds (distance) C4'-P energy: -21.121
bonds (distance) P-C4' energy: -23.264
flat angles C4'-P-C4' energy: -27.135
flat angles P-C4'-P energy: -25.246
tors. eta vs tors. theta energy: -46.028
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -537.627605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.627605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.865159 (E_RNA)
where:
Base-Base interactions energy: -394.412
where: short stacking energy: -152.760
Base-Backbone interact. energy: -0.921
local terms energy: -142.532045
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -21.915
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -24.633
tors. eta vs tors. theta energy: -45.285
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -527.278592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.278592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.074348 (E_RNA)
where:
Base-Base interactions energy: -377.916
where: short stacking energy: -143.780
Base-Backbone interact. energy: -0.089
local terms energy: -150.068516
where:
bonds (distance) C4'-P energy: -22.418
bonds (distance) P-C4' energy: -34.189
flat angles C4'-P-C4' energy: -31.925
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -38.283
Dist. restrs. and SS energy: 0.796 (S_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: 254
Temperature: 1.300000
Total energy: -533.584448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.584448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.027026 (E_RNA)
where:
Base-Base interactions energy: -400.127
where: short stacking energy: -151.878
Base-Backbone interact. energy: -0.077
local terms energy: -134.133016
where:
bonds (distance) C4'-P energy: -21.152
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -26.929
flat angles P-C4'-P energy: -16.147
tors. eta vs tors. theta energy: -42.704
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -531.342913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.342913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.882255 (E_RNA)
where:
Base-Base interactions energy: -394.988
where: short stacking energy: -152.344
Base-Backbone interact. energy: -0.002
local terms energy: -137.910129
where:
bonds (distance) C4'-P energy: -17.501
bonds (distance) P-C4' energy: -26.318
flat angles C4'-P-C4' energy: -27.124
flat angles P-C4'-P energy: -20.420
tors. eta vs tors. theta energy: -46.548
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -583.420297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.420297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.521587 (E_RNA)
where:
Base-Base interactions energy: -423.662
where: short stacking energy: -168.465
Base-Backbone interact. energy: -0.058
local terms energy: -159.801272
where:
bonds (distance) C4'-P energy: -25.964
bonds (distance) P-C4' energy: -28.773
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -21.984
tors. eta vs tors. theta energy: -49.570
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: 2, replica: 1
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -579.301306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.301306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.725735 (E_RNA)
where:
Base-Base interactions energy: -416.445
where: short stacking energy: -160.549
Base-Backbone interact. energy: -0.007
local terms energy: -163.273803
where:
bonds (distance) C4'-P energy: -30.172
bonds (distance) P-C4' energy: -28.583
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -22.646
tors. eta vs tors. theta energy: -47.371
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -573.381751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.381751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.881592 (E_RNA)
where:
Base-Base interactions energy: -418.980
where: short stacking energy: -164.026
Base-Backbone interact. energy: -0.254
local terms energy: -154.647942
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -46.298
Dist. restrs. and SS energy: 0.500 (S_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: 255
Temperature: 1.050000
Total energy: -563.217881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.217881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.360751 (E_RNA)
where:
Base-Base interactions energy: -411.180
where: short stacking energy: -165.181
Base-Backbone interact. energy: -0.132
local terms energy: -152.048329
where:
bonds (distance) C4'-P energy: -27.270
bonds (distance) P-C4' energy: -29.686
flat angles C4'-P-C4' energy: -30.970
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -45.316
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: 5, replica: 7
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -555.205482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.205482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.733125 (E_RNA)
where:
Base-Base interactions energy: -417.988
where: short stacking energy: -168.770
Base-Backbone interact. energy: -0.002
local terms energy: -139.841042
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -26.837
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -16.871
tors. eta vs tors. theta energy: -47.629
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -546.861985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.861985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.563754 (E_RNA)
where:
Base-Base interactions energy: -398.703
where: short stacking energy: -154.997
Base-Backbone interact. energy: -0.002
local terms energy: -148.859094
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -27.776
flat angles C4'-P-C4' energy: -30.263
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -44.548
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -538.831495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.831495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.019937 (E_RNA)
where:
Base-Base interactions energy: -398.612
where: short stacking energy: -149.792
Base-Backbone interact. energy: -0.001
local terms energy: -140.437452
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -22.118
flat angles C4'-P-C4' energy: -27.167
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -48.024
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -529.699154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.699154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.073924 (E_RNA)
where:
Base-Base interactions energy: -393.917
where: short stacking energy: -151.402
Base-Backbone interact. energy: -0.007
local terms energy: -136.852545
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -26.067
flat angles C4'-P-C4' energy: -26.922
flat angles P-C4'-P energy: -19.836
tors. eta vs tors. theta energy: -45.475
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -539.617406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.617406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.410595 (E_RNA)
where:
Base-Base interactions energy: -393.410
where: short stacking energy: -154.079
Base-Backbone interact. energy: -0.048
local terms energy: -147.636640
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -19.708
flat angles C4'-P-C4' energy: -33.431
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -46.150
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -517.646030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.646030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.131027 (E_RNA)
where:
Base-Base interactions energy: -385.643
where: short stacking energy: -151.383
Base-Backbone interact. energy: -0.014
local terms energy: -133.982383
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -23.024
flat angles C4'-P-C4' energy: -26.646
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -40.918
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -596.196519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.196519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.605119 (E_RNA)
where:
Base-Base interactions energy: -433.608
where: short stacking energy: -172.770
Base-Backbone interact. energy: -0.050
local terms energy: -162.946939
where:
bonds (distance) C4'-P energy: -27.145
bonds (distance) P-C4' energy: -28.551
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -25.533
tors. eta vs tors. theta energy: -47.938
Dist. restrs. and SS energy: 0.409 (S_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: 256
Temperature: 0.950000
Total energy: -576.642131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.642131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.188631 (E_RNA)
where:
Base-Base interactions energy: -416.546
where: short stacking energy: -165.087
Base-Backbone interact. energy: -0.281
local terms energy: -160.361497
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -33.069
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -46.903
Dist. restrs. and SS energy: 0.546 (S_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: 256
Temperature: 1.000000
Total energy: -575.996698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.996698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.210434 (E_RNA)
where:
Base-Base interactions energy: -421.109
where: short stacking energy: -164.983
Base-Backbone interact. energy: -0.001
local terms energy: -157.692700
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -27.637
flat angles C4'-P-C4' energy: -30.772
flat angles P-C4'-P energy: -24.414
tors. eta vs tors. theta energy: -47.617
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -557.503176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.503176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.910627 (E_RNA)
where:
Base-Base interactions energy: -409.534
where: short stacking energy: -160.449
Base-Backbone interact. energy: -0.043
local terms energy: -148.333720
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -26.849
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -19.957
tors. eta vs tors. theta energy: -46.723
Dist. restrs. and SS energy: 0.407 (S_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: 256
Temperature: 1.100000
Total energy: -557.740573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.740573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.858727 (E_RNA)
where:
Base-Base interactions energy: -401.440
where: short stacking energy: -156.105
Base-Backbone interact. energy: -0.289
local terms energy: -156.718319
where:
bonds (distance) C4'-P energy: -26.168
bonds (distance) P-C4' energy: -22.689
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -48.578
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -561.283989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.283989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.805437 (E_RNA)
where:
Base-Base interactions energy: -402.349
where: short stacking energy: -161.309
Base-Backbone interact. energy: -0.000
local terms energy: -159.455987
where:
bonds (distance) C4'-P energy: -30.287
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -26.442
tors. eta vs tors. theta energy: -44.616
Dist. restrs. and SS energy: 0.521 (S_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: 256
Temperature: 1.200000
Total energy: -545.440767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.440767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.994681 (E_RNA)
where:
Base-Base interactions energy: -388.430
where: short stacking energy: -144.912
Base-Backbone interact. energy: -0.002
local terms energy: -157.562600
where:
bonds (distance) C4'-P energy: -28.872
bonds (distance) P-C4' energy: -31.624
flat angles C4'-P-C4' energy: -32.766
flat angles P-C4'-P energy: -17.854
tors. eta vs tors. theta energy: -46.446
Dist. restrs. and SS energy: 0.554 (S_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: 256
Temperature: 1.250000
Total energy: -531.951319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.951319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.505841 (E_RNA)
where:
Base-Base interactions energy: -396.370
where: short stacking energy: -158.716
Base-Backbone interact. energy: -0.207
local terms energy: -135.928557
where:
bonds (distance) C4'-P energy: -18.005
bonds (distance) P-C4' energy: -25.578
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -17.563
tors. eta vs tors. theta energy: -47.288
Dist. restrs. and SS energy: 0.555 (S_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: 256
Temperature: 1.300000
Total energy: -529.757267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.757267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.000740 (E_RNA)
where:
Base-Base interactions energy: -390.390
where: short stacking energy: -151.665
Base-Backbone interact. energy: -0.033
local terms energy: -139.577717
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -25.983
flat angles P-C4'-P energy: -15.497
tors. eta vs tors. theta energy: -44.780
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -515.128786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.128786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.584286 (E_RNA)
where:
Base-Base interactions energy: -374.947
where: short stacking energy: -141.880
Base-Backbone interact. energy: -0.003
local terms energy: -140.634351
where:
bonds (distance) C4'-P energy: -21.514
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 0.456 (S_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: 257
Temperature: 0.900000
Total energy: -591.387614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.387614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.620951 (E_RNA)
where:
Base-Base interactions energy: -417.050
where: short stacking energy: -165.338
Base-Backbone interact. energy: -0.046
local terms energy: -174.525244
where:
bonds (distance) C4'-P energy: -32.005
bonds (distance) P-C4' energy: -31.623
flat angles C4'-P-C4' energy: -33.703
flat angles P-C4'-P energy: -26.657
tors. eta vs tors. theta energy: -50.536
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -576.377558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.377558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.594696 (E_RNA)
where:
Base-Base interactions energy: -420.861
where: short stacking energy: -164.221
Base-Backbone interact. energy: -0.216
local terms energy: -155.518127
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -47.663
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: 3, replica: 4
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -571.076531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.076531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.379371 (E_RNA)
where:
Base-Base interactions energy: -412.974
where: short stacking energy: -159.616
Base-Backbone interact. energy: -0.001
local terms energy: -159.529371
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -34.976
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -43.319
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -563.138915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.138915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.698554 (E_RNA)
where:
Base-Base interactions energy: -405.634
where: short stacking energy: -155.477
Base-Backbone interact. energy: -0.074
local terms energy: -157.990696
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -31.965
flat angles C4'-P-C4' energy: -33.377
flat angles P-C4'-P energy: -19.857
tors. eta vs tors. theta energy: -47.262
Dist. restrs. and SS energy: 0.560 (S_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: 257
Temperature: 1.100000
Total energy: -548.506468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.506468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.807541 (E_RNA)
where:
Base-Base interactions energy: -404.981
where: short stacking energy: -153.982
Base-Backbone interact. energy: -0.059
local terms energy: -143.767564
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -43.558
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -557.750665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.750665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.319696 (E_RNA)
where:
Base-Base interactions energy: -402.196
where: short stacking energy: -161.230
Base-Backbone interact. energy: -0.010
local terms energy: -156.113503
where:
bonds (distance) C4'-P energy: -25.068
bonds (distance) P-C4' energy: -27.449
flat angles C4'-P-C4' energy: -34.385
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -45.171
Dist. restrs. and SS energy: 0.569 (S_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: 257
Temperature: 1.200000
Total energy: -545.530838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.530838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.730518 (E_RNA)
where:
Base-Base interactions energy: -395.218
where: short stacking energy: -153.066
Base-Backbone interact. energy: -0.000
local terms energy: -151.512206
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -45.890
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -510.922852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.922852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.223084 (E_RNA)
where:
Base-Base interactions energy: -384.529
where: short stacking energy: -142.043
Base-Backbone interact. energy: -0.011
local terms energy: -126.683467
where:
bonds (distance) C4'-P energy: -20.666
bonds (distance) P-C4' energy: -22.766
flat angles C4'-P-C4' energy: -23.051
flat angles P-C4'-P energy: -15.504
tors. eta vs tors. theta energy: -44.696
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -515.022277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.022277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.733688 (E_RNA)
where:
Base-Base interactions energy: -377.647
where: short stacking energy: -136.756
Base-Backbone interact. energy: -0.010
local terms energy: -139.417239
where:
bonds (distance) C4'-P energy: -18.969
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -43.758
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -513.713297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.713297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.347495 (E_RNA)
where:
Base-Base interactions energy: -377.548
where: short stacking energy: -148.985
Base-Backbone interact. energy: 0.341
local terms energy: -137.140153
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -26.742
flat angles C4'-P-C4' energy: -24.944
flat angles P-C4'-P energy: -21.658
tors. eta vs tors. theta energy: -41.585
Dist. restrs. and SS energy: 0.634 (S_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: 258
Temperature: 0.900000
Total energy: -589.239269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.239269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.490913 (E_RNA)
where:
Base-Base interactions energy: -422.960
where: short stacking energy: -168.577
Base-Backbone interact. energy: -0.133
local terms energy: -166.616280
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -32.853
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -25.083
tors. eta vs tors. theta energy: -49.671
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -578.847759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.847759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.056747 (E_RNA)
where:
Base-Base interactions energy: -419.064
where: short stacking energy: -168.524
Base-Backbone interact. energy: -0.001
local terms energy: -159.991673
where:
bonds (distance) C4'-P energy: -28.534
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -52.435
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: 4
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -578.062305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.062305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.280623 (E_RNA)
where:
Base-Base interactions energy: -416.883
where: short stacking energy: -162.430
Base-Backbone interact. energy: -0.236
local terms energy: -161.161324
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -34.369
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: -49.359
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: 4, replica: 6
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -565.677662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.677662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.745854 (E_RNA)
where:
Base-Base interactions energy: -406.414
where: short stacking energy: -157.970
Base-Backbone interact. energy: -0.082
local terms energy: -159.250297
where:
bonds (distance) C4'-P energy: -27.609
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -33.974
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -46.816
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: 5, replica: 7
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -563.298913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.298913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.474978 (E_RNA)
where:
Base-Base interactions energy: -406.122
where: short stacking energy: -162.138
Base-Backbone interact. energy: -0.001
local terms energy: -157.352240
where:
bonds (distance) C4'-P energy: -30.147
bonds (distance) P-C4' energy: -23.463
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -25.210
tors. eta vs tors. theta energy: -48.597
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -548.487055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.487055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.699114 (E_RNA)
where:
Base-Base interactions energy: -400.362
where: short stacking energy: -153.412
Base-Backbone interact. energy: -0.178
local terms energy: -148.159251
where:
bonds (distance) C4'-P energy: -25.320
bonds (distance) P-C4' energy: -26.322
flat angles C4'-P-C4' energy: -26.908
flat angles P-C4'-P energy: -25.984
tors. eta vs tors. theta energy: -43.626
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -552.959830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.959830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.356175 (E_RNA)
where:
Base-Base interactions energy: -412.897
where: short stacking energy: -165.220
Base-Backbone interact. energy: -0.004
local terms energy: -140.455181
where:
bonds (distance) C4'-P energy: -20.057
bonds (distance) P-C4' energy: -16.492
flat angles C4'-P-C4' energy: -31.266
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -49.429
Dist. restrs. and SS energy: 0.396 (S_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: 258
Temperature: 1.250000
Total energy: -523.742888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.742888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.201576 (E_RNA)
where:
Base-Base interactions energy: -386.385
where: short stacking energy: -151.767
Base-Backbone interact. energy: -0.157
local terms energy: -137.660240
where:
bonds (distance) C4'-P energy: -22.647
bonds (distance) P-C4' energy: -23.824
flat angles C4'-P-C4' energy: -28.508
flat angles P-C4'-P energy: -16.200
tors. eta vs tors. theta energy: -46.482
Dist. restrs. and SS energy: 0.459 (S_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: 258
Temperature: 1.300000
Total energy: -522.622313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.622313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.159786 (E_RNA)
where:
Base-Base interactions energy: -401.399
where: short stacking energy: -161.022
Base-Backbone interact. energy: -0.002
local terms energy: -121.900265
where:
bonds (distance) C4'-P energy: -17.898
bonds (distance) P-C4' energy: -18.759
flat angles C4'-P-C4' energy: -22.451
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -41.969
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -513.804159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.804159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.175125 (E_RNA)
where:
Base-Base interactions energy: -372.324
where: short stacking energy: -145.556
Base-Backbone interact. energy: -0.162
local terms energy: -141.689277
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -17.304
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -20.088
tors. eta vs tors. theta energy: -47.442
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: 1, replica: 1
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -595.381554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.381554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.469852 (E_RNA)
where:
Base-Base interactions energy: -430.964
where: short stacking energy: -174.929
Base-Backbone interact. energy: -0.122
local terms energy: -165.981437
where:
bonds (distance) C4'-P energy: -32.668
bonds (distance) P-C4' energy: -27.196
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -23.323
tors. eta vs tors. theta energy: -50.697
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -581.617176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.617176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.959033 (E_RNA)
where:
Base-Base interactions energy: -425.968
where: short stacking energy: -171.102
Base-Backbone interact. energy: -0.003
local terms energy: -155.988164
where:
bonds (distance) C4'-P energy: -20.089
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -32.868
flat angles P-C4'-P energy: -24.682
tors. eta vs tors. theta energy: -51.136
Dist. restrs. and SS energy: 0.342 (S_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: 259
Temperature: 1.000000
Total energy: -575.170563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.170563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.220231 (E_RNA)
where:
Base-Base interactions energy: -421.042
where: short stacking energy: -166.556
Base-Backbone interact. energy: -0.004
local terms energy: -154.173615
where:
bonds (distance) C4'-P energy: -18.518
bonds (distance) P-C4' energy: -31.312
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -48.092
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -564.660104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.660104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.898705 (E_RNA)
where:
Base-Base interactions energy: -405.985
where: short stacking energy: -161.367
Base-Backbone interact. energy: -0.005
local terms energy: -158.908912
where:
bonds (distance) C4'-P energy: -29.521
bonds (distance) P-C4' energy: -25.562
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -48.633
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -547.317686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.317686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.386983 (E_RNA)
where:
Base-Base interactions energy: -399.995
where: short stacking energy: -156.931
Base-Backbone interact. energy: -0.163
local terms energy: -147.228855
where:
bonds (distance) C4'-P energy: -24.911
bonds (distance) P-C4' energy: -21.948
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -45.737
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: 5
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -549.033844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.033844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.446844 (E_RNA)
where:
Base-Base interactions energy: -397.083
where: short stacking energy: -153.636
Base-Backbone interact. energy: -0.281
local terms energy: -152.446007
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -28.456
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -43.455
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -546.498495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.498495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.708057 (E_RNA)
where:
Base-Base interactions energy: -405.932
where: short stacking energy: -153.708
Base-Backbone interact. energy: -0.213
local terms energy: -140.563041
where:
bonds (distance) C4'-P energy: -20.247
bonds (distance) P-C4' energy: -25.391
flat angles C4'-P-C4' energy: -28.540
flat angles P-C4'-P energy: -20.016
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 0.210 (S_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: 259
Temperature: 1.250000
Total energy: -542.795497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.795497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.069102 (E_RNA)
where:
Base-Base interactions energy: -409.294
where: short stacking energy: -161.066
Base-Backbone interact. energy: -0.011
local terms energy: -133.763854
where:
bonds (distance) C4'-P energy: -18.363
bonds (distance) P-C4' energy: -18.623
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -48.282
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -520.154132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.154132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.920170 (E_RNA)
where:
Base-Base interactions energy: -379.384
where: short stacking energy: -141.094
Base-Backbone interact. energy: -0.321
local terms energy: -141.214841
where:
bonds (distance) C4'-P energy: -21.980
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -42.974
Dist. restrs. and SS energy: 0.766 (S_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: 259
Temperature: 1.350000
Total energy: -498.042539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.042539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.604089 (E_RNA)
where:
Base-Base interactions energy: -370.364
where: short stacking energy: -141.044
Base-Backbone interact. energy: -0.002
local terms energy: -128.237467
where:
bonds (distance) C4'-P energy: -22.672
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -25.864
flat angles P-C4'-P energy: -20.256
tors. eta vs tors. theta energy: -40.965
Dist. restrs. and SS energy: 0.562 (S_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: 260
Temperature: 0.900000
Total energy: -584.974426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.974426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.708026 (E_RNA)
where:
Base-Base interactions energy: -424.332
where: short stacking energy: -170.890
Base-Backbone interact. energy: -0.001
local terms energy: -163.063404
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -52.783
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -577.545350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.545350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.697323 (E_RNA)
where:
Base-Base interactions energy: -422.044
where: short stacking energy: -166.470
Base-Backbone interact. energy: -0.002
local terms energy: -156.164298
where:
bonds (distance) C4'-P energy: -27.494
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -36.089
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -46.807
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -575.270316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.270316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.524616 (E_RNA)
where:
Base-Base interactions energy: -419.441
where: short stacking energy: -162.932
Base-Backbone interact. energy: -0.028
local terms energy: -157.495002
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -32.982
flat angles P-C4'-P energy: -25.672
tors. eta vs tors. theta energy: -49.092
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -570.672282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.672282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.783244 (E_RNA)
where:
Base-Base interactions energy: -416.534
where: short stacking energy: -163.904
Base-Backbone interact. energy: -0.001
local terms energy: -154.690779
where:
bonds (distance) C4'-P energy: -24.046
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -27.894
flat angles P-C4'-P energy: -25.348
tors. eta vs tors. theta energy: -46.404
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -550.145230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.145230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.446929 (E_RNA)
where:
Base-Base interactions energy: -409.761
where: short stacking energy: -162.398
Base-Backbone interact. energy: -0.191
local terms energy: -140.494680
where:
bonds (distance) C4'-P energy: -21.863
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -16.446
tors. eta vs tors. theta energy: -46.851
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -550.797562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.797562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.130680 (E_RNA)
where:
Base-Base interactions energy: -403.902
where: short stacking energy: -152.037
Base-Backbone interact. energy: -0.020
local terms energy: -147.594236
where:
bonds (distance) C4'-P energy: -22.815
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -30.285
flat angles P-C4'-P energy: -24.211
tors. eta vs tors. theta energy: -43.650
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -526.611451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.611451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.926934 (E_RNA)
where:
Base-Base interactions energy: -392.642
where: short stacking energy: -145.132
Base-Backbone interact. energy: -0.220
local terms energy: -135.371190
where:
bonds (distance) C4'-P energy: -21.410
bonds (distance) P-C4' energy: -20.341
flat angles C4'-P-C4' energy: -35.995
flat angles P-C4'-P energy: -15.524
tors. eta vs tors. theta energy: -42.101
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -527.576954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.576954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.926952 (E_RNA)
where:
Base-Base interactions energy: -395.226
where: short stacking energy: -150.241
Base-Backbone interact. energy: -0.088
local terms energy: -132.613740
where:
bonds (distance) C4'-P energy: -21.139
bonds (distance) P-C4' energy: -24.522
flat angles C4'-P-C4' energy: -28.483
flat angles P-C4'-P energy: -17.646
tors. eta vs tors. theta energy: -40.824
Dist. restrs. and SS energy: 0.350 (S_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: 260
Temperature: 1.300000
Total energy: -505.482658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.482658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.596076 (E_RNA)
where:
Base-Base interactions energy: -383.372
where: short stacking energy: -140.946
Base-Backbone interact. energy: -0.003
local terms energy: -122.221015
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -20.381
flat angles P-C4'-P energy: -10.362
tors. eta vs tors. theta energy: -41.764
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: 10, replica: 2
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -515.196601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.196601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.613770 (E_RNA)
where:
Base-Base interactions energy: -389.549
where: short stacking energy: -148.040
Base-Backbone interact. energy: -0.002
local terms energy: -126.062412
where:
bonds (distance) C4'-P energy: -19.587
bonds (distance) P-C4' energy: -17.833
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -40.054
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -595.298455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.298455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.389631 (E_RNA)
where:
Base-Base interactions energy: -428.027
where: short stacking energy: -167.666
Base-Backbone interact. energy: -0.002
local terms energy: -167.360930
where:
bonds (distance) C4'-P energy: -34.275
bonds (distance) P-C4' energy: -23.994
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -27.532
tors. eta vs tors. theta energy: -48.992
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -578.854378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.854378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.002692 (E_RNA)
where:
Base-Base interactions energy: -417.148
where: short stacking energy: -167.987
Base-Backbone interact. energy: -0.013
local terms energy: -161.842325
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -28.460
flat angles C4'-P-C4' energy: -34.682
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -47.169
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -574.156525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.156525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.301394 (E_RNA)
where:
Base-Base interactions energy: -419.417
where: short stacking energy: -168.581
Base-Backbone interact. energy: -0.003
local terms energy: -155.253046
where:
bonds (distance) C4'-P energy: -21.828
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -48.217
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -562.184151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.184151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.391537 (E_RNA)
where:
Base-Base interactions energy: -414.079
where: short stacking energy: -162.181
Base-Backbone interact. energy: -0.003
local terms energy: -148.309449
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -25.965
flat angles C4'-P-C4' energy: -31.503
flat angles P-C4'-P energy: -18.183
tors. eta vs tors. theta energy: -46.284
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: 5, replica: 7
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -557.126521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.126521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.648976 (E_RNA)
where:
Base-Base interactions energy: -405.342
where: short stacking energy: -153.141
Base-Backbone interact. energy: -0.001
local terms energy: -152.305323
where:
bonds (distance) C4'-P energy: -28.647
bonds (distance) P-C4' energy: -23.989
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -25.504
tors. eta vs tors. theta energy: -45.363
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -540.514216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.514216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.876775 (E_RNA)
where:
Base-Base interactions energy: -390.174
where: short stacking energy: -151.227
Base-Backbone interact. energy: -0.003
local terms energy: -152.118547
where:
bonds (distance) C4'-P energy: -26.228
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -18.294
tors. eta vs tors. theta energy: -45.894
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -560.877153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.877153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.083177 (E_RNA)
where:
Base-Base interactions energy: -408.467
where: short stacking energy: -154.723
Base-Backbone interact. energy: -0.003
local terms energy: -152.622943
where:
bonds (distance) C4'-P energy: -27.314
bonds (distance) P-C4' energy: -30.348
flat angles C4'-P-C4' energy: -27.396
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -44.849
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -519.690024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.690024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.425960 (E_RNA)
where:
Base-Base interactions energy: -377.158
where: short stacking energy: -144.203
Base-Backbone interact. energy: -0.092
local terms energy: -143.176023
where:
bonds (distance) C4'-P energy: -20.714
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -40.578
Dist. restrs. and SS energy: 0.736 (S_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: 261
Temperature: 1.300000
Total energy: -501.212347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.212347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.043519 (E_RNA)
where:
Base-Base interactions energy: -364.482
where: short stacking energy: -141.587
Base-Backbone interact. energy: -0.015
local terms energy: -137.546104
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -14.253
tors. eta vs tors. theta energy: -42.097
Dist. restrs. and SS energy: 0.831 (S_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: 261
Temperature: 1.350000
Total energy: -512.308504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.308504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.584136 (E_RNA)
where:
Base-Base interactions energy: -381.909
where: short stacking energy: -152.287
Base-Backbone interact. energy: -0.007
local terms energy: -130.668073
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -18.083
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -16.410
tors. eta vs tors. theta energy: -46.328
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -583.593113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.593113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.718673 (E_RNA)
where:
Base-Base interactions energy: -420.114
where: short stacking energy: -160.563
Base-Backbone interact. energy: -0.279
local terms energy: -164.734597
where:
bonds (distance) C4'-P energy: -26.555
bonds (distance) P-C4' energy: -29.234
flat angles C4'-P-C4' energy: -34.275
flat angles P-C4'-P energy: -25.944
tors. eta vs tors. theta energy: -48.726
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -586.619718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.619718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.737175 (E_RNA)
where:
Base-Base interactions energy: -421.486
where: short stacking energy: -166.829
Base-Backbone interact. energy: -0.104
local terms energy: -165.146660
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -32.614
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -50.062
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: 3, replica: 8
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -577.679074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.679074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.979987 (E_RNA)
where:
Base-Base interactions energy: -413.421
where: short stacking energy: -162.606
Base-Backbone interact. energy: -0.041
local terms energy: -164.622405
where:
bonds (distance) C4'-P energy: -28.979
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -33.506
flat angles P-C4'-P energy: -24.370
tors. eta vs tors. theta energy: -49.336
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -576.096484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.096484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.280972 (E_RNA)
where:
Base-Base interactions energy: -417.002
where: short stacking energy: -168.474
Base-Backbone interact. energy: -0.007
local terms energy: -159.272072
where:
bonds (distance) C4'-P energy: -24.358
bonds (distance) P-C4' energy: -23.595
flat angles C4'-P-C4' energy: -34.640
flat angles P-C4'-P energy: -26.590
tors. eta vs tors. theta energy: -50.089
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: 5, replica: 7
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -566.262986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.262986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.785476 (E_RNA)
where:
Base-Base interactions energy: -408.323
where: short stacking energy: -163.351
Base-Backbone interact. energy: -0.124
local terms energy: -158.338987
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -25.588
flat angles C4'-P-C4' energy: -36.274
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -47.823
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -548.022377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.022377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.421831 (E_RNA)
where:
Base-Base interactions energy: -403.145
where: short stacking energy: -162.560
Base-Backbone interact. energy: -0.085
local terms energy: -145.192117
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -22.304
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -47.134
Dist. restrs. and SS energy: 0.399 (S_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: 262
Temperature: 1.200000
Total energy: -548.688503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.688503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.891761 (E_RNA)
where:
Base-Base interactions energy: -392.307
where: short stacking energy: -152.225
Base-Backbone interact. energy: -0.412
local terms energy: -156.173189
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -29.013
flat angles P-C4'-P energy: -24.043
tors. eta vs tors. theta energy: -45.847
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -550.366420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.366420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.449679 (E_RNA)
where:
Base-Base interactions energy: -410.490
where: short stacking energy: -165.776
Base-Backbone interact. energy: -0.002
local terms energy: -140.422821
where:
bonds (distance) C4'-P energy: -19.560
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -28.057
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -48.103
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -508.398296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.398296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.105860 (E_RNA)
where:
Base-Base interactions energy: -380.113
where: short stacking energy: -148.102
Base-Backbone interact. energy: -0.157
local terms energy: -128.835519
where:
bonds (distance) C4'-P energy: -25.170
bonds (distance) P-C4' energy: -21.868
flat angles C4'-P-C4' energy: -24.464
flat angles P-C4'-P energy: -15.576
tors. eta vs tors. theta energy: -41.757
Dist. restrs. and SS energy: 0.708 (S_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: 262
Temperature: 1.350000
Total energy: -495.483923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.483923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.733900 (E_RNA)
where:
Base-Base interactions energy: -356.935
where: short stacking energy: -130.610
Base-Backbone interact. energy: -0.003
local terms energy: -138.805426
where:
bonds (distance) C4'-P energy: -26.284
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -42.307
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -597.560000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.560000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.687111 (E_RNA)
where:
Base-Base interactions energy: -428.590
where: short stacking energy: -167.208
Base-Backbone interact. energy: -0.001
local terms energy: -169.096543
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -37.195
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -46.974
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -580.457009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.457009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.770974 (E_RNA)
where:
Base-Base interactions energy: -423.984
where: short stacking energy: -168.474
Base-Backbone interact. energy: -0.000
local terms energy: -156.786786
where:
bonds (distance) C4'-P energy: -22.498
bonds (distance) P-C4' energy: -32.245
flat angles C4'-P-C4' energy: -31.900
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -47.662
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -575.386632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.386632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.529368 (E_RNA)
where:
Base-Base interactions energy: -414.792
where: short stacking energy: -166.019
Base-Backbone interact. energy: -0.588
local terms energy: -160.822657
where:
bonds (distance) C4'-P energy: -31.439
bonds (distance) P-C4' energy: -22.812
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -27.042
tors. eta vs tors. theta energy: -48.475
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -566.006094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.006094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.037951 (E_RNA)
where:
Base-Base interactions energy: -415.488
where: short stacking energy: -160.852
Base-Backbone interact. energy: -0.213
local terms energy: -150.337405
where:
bonds (distance) C4'-P energy: -19.551
bonds (distance) P-C4' energy: -27.249
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -22.540
tors. eta vs tors. theta energy: -48.222
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -559.679730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.679730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.018872 (E_RNA)
where:
Base-Base interactions energy: -411.497
where: short stacking energy: -163.104
Base-Backbone interact. energy: -0.067
local terms energy: -149.152647
where:
bonds (distance) C4'-P energy: -23.344
bonds (distance) P-C4' energy: -24.680
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -45.358
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -551.914661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.914661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.081986 (E_RNA)
where:
Base-Base interactions energy: -396.985
where: short stacking energy: -156.163
Base-Backbone interact. energy: 0.239
local terms energy: -155.336011
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -31.538
flat angles C4'-P-C4' energy: -27.194
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -45.583
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: 9
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -527.128738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.128738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.390423 (E_RNA)
where:
Base-Base interactions energy: -393.893
where: short stacking energy: -147.458
Base-Backbone interact. energy: -0.478
local terms energy: -133.962667
where:
bonds (distance) C4'-P energy: -19.448
bonds (distance) P-C4' energy: -24.403
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -17.989
tors. eta vs tors. theta energy: -41.978
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -542.880414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.880414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.530372 (E_RNA)
where:
Base-Base interactions energy: -395.347
where: short stacking energy: -155.400
Base-Backbone interact. energy: -0.033
local terms energy: -148.825226
where:
bonds (distance) C4'-P energy: -22.204
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -46.260
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -504.146440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.146440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.871097 (E_RNA)
where:
Base-Base interactions energy: -371.604
where: short stacking energy: -143.766
Base-Backbone interact. energy: -0.082
local terms energy: -133.786235
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -22.409
flat angles C4'-P-C4' energy: -22.779
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -43.073
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -517.947790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.947790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.829033 (E_RNA)
where:
Base-Base interactions energy: -379.951
where: short stacking energy: -145.682
Base-Backbone interact. energy: -0.025
local terms energy: -139.404661
where:
bonds (distance) C4'-P energy: -28.872
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -23.601
flat angles P-C4'-P energy: -14.490
tors. eta vs tors. theta energy: -45.175
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -588.807877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.807877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.892718 (E_RNA)
where:
Base-Base interactions energy: -424.296
where: short stacking energy: -168.671
Base-Backbone interact. energy: -0.011
local terms energy: -164.585714
where:
bonds (distance) C4'-P energy: -28.385
bonds (distance) P-C4' energy: -29.491
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -25.493
tors. eta vs tors. theta energy: -48.456
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -588.246764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.246764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.379085 (E_RNA)
where:
Base-Base interactions energy: -422.742
where: short stacking energy: -167.242
Base-Backbone interact. energy: -0.727
local terms energy: -165.005504
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -34.480
flat angles P-C4'-P energy: -28.059
tors. eta vs tors. theta energy: -49.108
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -569.288370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.288370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.527240 (E_RNA)
where:
Base-Base interactions energy: -417.646
where: short stacking energy: -164.103
Base-Backbone interact. energy: -0.002
local terms energy: -151.879365
where:
bonds (distance) C4'-P energy: -17.735
bonds (distance) P-C4' energy: -28.185
flat angles C4'-P-C4' energy: -31.274
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -49.230
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -568.638743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.638743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.726324 (E_RNA)
where:
Base-Base interactions energy: -407.710
where: short stacking energy: -160.077
Base-Backbone interact. energy: -0.002
local terms energy: -161.048726
where:
bonds (distance) C4'-P energy: -30.230
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -30.909
flat angles P-C4'-P energy: -18.748
tors. eta vs tors. theta energy: -47.405
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -553.296265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.296265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.891519 (E_RNA)
where:
Base-Base interactions energy: -397.509
where: short stacking energy: -153.740
Base-Backbone interact. energy: -0.104
local terms energy: -156.278666
where:
bonds (distance) C4'-P energy: -27.386
bonds (distance) P-C4' energy: -28.893
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -45.229
Dist. restrs. and SS energy: 0.595 (S_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: 264
Temperature: 1.150000
Total energy: -556.215247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.215247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.814916 (E_RNA)
where:
Base-Base interactions energy: -411.570
where: short stacking energy: -161.389
Base-Backbone interact. energy: -0.001
local terms energy: -145.243940
where:
bonds (distance) C4'-P energy: -15.290
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -21.306
tors. eta vs tors. theta energy: -47.480
Dist. restrs. and SS energy: 0.600 (S_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: 264
Temperature: 1.200000
Total energy: -541.400798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.400798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.813946 (E_RNA)
where:
Base-Base interactions energy: -393.579
where: short stacking energy: -149.440
Base-Backbone interact. energy: -0.005
local terms energy: -148.230259
where:
bonds (distance) C4'-P energy: -23.651
bonds (distance) P-C4' energy: -25.937
flat angles C4'-P-C4' energy: -26.343
flat angles P-C4'-P energy: -27.991
tors. eta vs tors. theta energy: -44.308
Dist. restrs. and SS energy: 0.413 (S_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: 264
Temperature: 1.250000
Total energy: -518.984124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.984124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.573985 (E_RNA)
where:
Base-Base interactions energy: -384.047
where: short stacking energy: -147.246
Base-Backbone interact. energy: -0.034
local terms energy: -138.179748
where:
bonds (distance) C4'-P energy: -27.174
bonds (distance) P-C4' energy: -22.528
flat angles C4'-P-C4' energy: -24.731
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -42.070
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -525.105562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.105562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.488608 (E_RNA)
where:
Base-Base interactions energy: -388.833
where: short stacking energy: -150.054
Base-Backbone interact. energy: -0.011
local terms energy: -136.644986
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -22.655
flat angles C4'-P-C4' energy: -24.821
flat angles P-C4'-P energy: -18.489
tors. eta vs tors. theta energy: -45.158
Dist. restrs. and SS energy: 0.383 (S_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: 264
Temperature: 1.350000
Total energy: -508.239752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.239752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.509956 (E_RNA)
where:
Base-Base interactions energy: -373.261
where: short stacking energy: -137.592
Base-Backbone interact. energy: -0.004
local terms energy: -135.245796
where:
bonds (distance) C4'-P energy: -25.156
bonds (distance) P-C4' energy: -22.490
flat angles C4'-P-C4' energy: -26.409
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -41.167
Dist. restrs. and SS energy: 0.270 (S_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: 265
Temperature: 0.900000
Total energy: -591.864698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.864698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.878516 (E_RNA)
where:
Base-Base interactions energy: -429.854
where: short stacking energy: -167.653
Base-Backbone interact. energy: -0.001
local terms energy: -162.023151
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -32.466
flat angles P-C4'-P energy: -26.862
tors. eta vs tors. theta energy: -48.515
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: 5
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -577.424221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.424221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.850317 (E_RNA)
where:
Base-Base interactions energy: -417.913
where: short stacking energy: -162.434
Base-Backbone interact. energy: -0.244
local terms energy: -159.693207
where:
bonds (distance) C4'-P energy: -29.070
bonds (distance) P-C4' energy: -30.218
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -22.495
tors. eta vs tors. theta energy: -45.963
Dist. restrs. and SS energy: 0.426 (S_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: 265
Temperature: 1.000000
Total energy: -568.149584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.149584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.332174 (E_RNA)
where:
Base-Base interactions energy: -419.435
where: short stacking energy: -162.930
Base-Backbone interact. energy: -0.046
local terms energy: -148.851176
where:
bonds (distance) C4'-P energy: -31.679
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -565.527800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.527800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.627391 (E_RNA)
where:
Base-Base interactions energy: -421.181
where: short stacking energy: -160.482
Base-Backbone interact. energy: -0.001
local terms energy: -144.445497
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -28.311
flat angles C4'-P-C4' energy: -27.742
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -45.649
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -551.933492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.933492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.306668 (E_RNA)
where:
Base-Base interactions energy: -395.277
where: short stacking energy: -153.533
Base-Backbone interact. energy: -0.203
local terms energy: -156.826613
where:
bonds (distance) C4'-P energy: -26.774
bonds (distance) P-C4' energy: -31.880
flat angles C4'-P-C4' energy: -28.164
flat angles P-C4'-P energy: -26.321
tors. eta vs tors. theta energy: -43.688
Dist. restrs. and SS energy: 0.373 (S_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: 265
Temperature: 1.150000
Total energy: -554.768941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.768941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.894385 (E_RNA)
where:
Base-Base interactions energy: -407.991
where: short stacking energy: -160.526
Base-Backbone interact. energy: -0.292
local terms energy: -146.925622
where:
bonds (distance) C4'-P energy: -20.344
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -46.826
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -538.154861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.154861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.350994 (E_RNA)
where:
Base-Base interactions energy: -394.876
where: short stacking energy: -144.715
Base-Backbone interact. energy: -0.009
local terms energy: -144.246978
where:
bonds (distance) C4'-P energy: -26.393
bonds (distance) P-C4' energy: -26.824
flat angles C4'-P-C4' energy: -29.102
flat angles P-C4'-P energy: -19.692
tors. eta vs tors. theta energy: -42.235
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -540.449736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.449736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.718143 (E_RNA)
where:
Base-Base interactions energy: -393.384
where: short stacking energy: -150.782
Base-Backbone interact. energy: -0.020
local terms energy: -147.314212
where:
bonds (distance) C4'-P energy: -28.073
bonds (distance) P-C4' energy: -26.088
flat angles C4'-P-C4' energy: -28.260
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -43.712
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: 9
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -517.661129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.661129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.806775 (E_RNA)
where:
Base-Base interactions energy: -393.027
where: short stacking energy: -147.447
Base-Backbone interact. energy: -0.009
local terms energy: -126.556810
where:
bonds (distance) C4'-P energy: -21.338
bonds (distance) P-C4' energy: -20.617
flat angles C4'-P-C4' energy: -25.944
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -39.618
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -515.799020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.799020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.197369 (E_RNA)
where:
Base-Base interactions energy: -382.936
where: short stacking energy: -142.341
Base-Backbone interact. energy: -0.002
local terms energy: -133.260050
where:
bonds (distance) C4'-P energy: -22.610
bonds (distance) P-C4' energy: -20.782
flat angles C4'-P-C4' energy: -26.489
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -41.163
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -597.636957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.636957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.745425 (E_RNA)
where:
Base-Base interactions energy: -431.362
where: short stacking energy: -171.885
Base-Backbone interact. energy: -0.301
local terms energy: -166.082777
where:
bonds (distance) C4'-P energy: -28.947
bonds (distance) P-C4' energy: -29.172
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -25.195
tors. eta vs tors. theta energy: -49.868
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -581.993609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.993609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.258657 (E_RNA)
where:
Base-Base interactions energy: -414.756
where: short stacking energy: -161.021
Base-Backbone interact. energy: -0.041
local terms energy: -167.461145
where:
bonds (distance) C4'-P energy: -29.453
bonds (distance) P-C4' energy: -33.020
flat angles C4'-P-C4' energy: -32.574
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -49.735
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -583.552626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.552626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.741334 (E_RNA)
where:
Base-Base interactions energy: -422.233
where: short stacking energy: -166.629
Base-Backbone interact. energy: -0.017
local terms energy: -161.491831
where:
bonds (distance) C4'-P energy: -26.332
bonds (distance) P-C4' energy: -28.970
flat angles C4'-P-C4' energy: -34.692
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -47.339
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: 4, replica: 8
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -565.018006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.018006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.234052 (E_RNA)
where:
Base-Base interactions energy: -410.746
where: short stacking energy: -163.120
Base-Backbone interact. energy: -0.011
local terms energy: -154.477173
where:
bonds (distance) C4'-P energy: -30.782
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -46.366
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: 5, replica: 7
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -554.715333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.715333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.374368 (E_RNA)
where:
Base-Base interactions energy: -407.289
where: short stacking energy: -159.811
Base-Backbone interact. energy: -0.004
local terms energy: -148.081557
where:
bonds (distance) C4'-P energy: -21.206
bonds (distance) P-C4' energy: -23.282
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -25.180
tors. eta vs tors. theta energy: -48.644
Dist. restrs. and SS energy: 0.659 (S_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: 266
Temperature: 1.150000
Total energy: -543.848996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.848996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.044433 (E_RNA)
where:
Base-Base interactions energy: -397.929
where: short stacking energy: -151.283
Base-Backbone interact. energy: 1.312
local terms energy: -147.427165
where:
bonds (distance) C4'-P energy: -28.686
bonds (distance) P-C4' energy: -31.187
flat angles C4'-P-C4' energy: -24.090
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -44.862
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -551.500176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.500176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.815630 (E_RNA)
where:
Base-Base interactions energy: -407.142
where: short stacking energy: -152.719
Base-Backbone interact. energy: -0.001
local terms energy: -144.672270
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -25.767
flat angles C4'-P-C4' energy: -21.966
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -46.755
Dist. restrs. and SS energy: 0.315 (S_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: 266
Temperature: 1.250000
Total energy: -529.260897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.260897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.498014 (E_RNA)
where:
Base-Base interactions energy: -398.108
where: short stacking energy: -153.415
Base-Backbone interact. energy: -0.004
local terms energy: -131.508294
where:
bonds (distance) C4'-P energy: -22.470
bonds (distance) P-C4' energy: -18.207
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: -45.130
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -508.840369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.840369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.062815 (E_RNA)
where:
Base-Base interactions energy: -380.535
where: short stacking energy: -137.836
Base-Backbone interact. energy: -0.260
local terms energy: -128.268216
where:
bonds (distance) C4'-P energy: -20.654
bonds (distance) P-C4' energy: -19.397
flat angles C4'-P-C4' energy: -28.252
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -40.629
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: 10, replica: 9
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -489.561003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.561003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.154551 (E_RNA)
where:
Base-Base interactions energy: -370.720
where: short stacking energy: -138.636
Base-Backbone interact. energy: 0.678
local terms energy: -120.133659
where:
bonds (distance) C4'-P energy: -19.334
bonds (distance) P-C4' energy: -21.978
flat angles C4'-P-C4' energy: -24.612
flat angles P-C4'-P energy: -17.624
tors. eta vs tors. theta energy: -36.585
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -591.475930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.475930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.119009 (E_RNA)
where:
Base-Base interactions energy: -423.325
where: short stacking energy: -169.740
Base-Backbone interact. energy: -0.002
local terms energy: -168.791908
where:
bonds (distance) C4'-P energy: -29.729
bonds (distance) P-C4' energy: -30.274
flat angles C4'-P-C4' energy: -33.955
flat angles P-C4'-P energy: -22.231
tors. eta vs tors. theta energy: -52.602
Dist. restrs. and SS energy: 0.643 (S_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: 267
Temperature: 0.950000
Total energy: -569.173570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.173570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.422806 (E_RNA)
where:
Base-Base interactions energy: -416.486
where: short stacking energy: -164.565
Base-Backbone interact. energy: -0.002
local terms energy: -152.934679
where:
bonds (distance) C4'-P energy: -22.939
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -49.424
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -573.010231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.010231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.152811 (E_RNA)
where:
Base-Base interactions energy: -420.263
where: short stacking energy: -165.913
Base-Backbone interact. energy: -0.243
local terms energy: -152.646449
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -21.860
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -48.695
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: 7
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -555.507237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.507237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.726632 (E_RNA)
where:
Base-Base interactions energy: -418.305
where: short stacking energy: -163.081
Base-Backbone interact. energy: -0.124
local terms energy: -137.462285
where:
bonds (distance) C4'-P energy: -23.389
bonds (distance) P-C4' energy: -18.426
flat angles C4'-P-C4' energy: -28.371
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -556.253661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.253661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.324896 (E_RNA)
where:
Base-Base interactions energy: -405.604
where: short stacking energy: -161.732
Base-Backbone interact. energy: -0.242
local terms energy: -150.479113
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -20.494
flat angles C4'-P-C4' energy: -35.510
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -46.503
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -552.010194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.010194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.550765 (E_RNA)
where:
Base-Base interactions energy: -400.127
where: short stacking energy: -160.073
Base-Backbone interact. energy: -0.026
local terms energy: -152.397063
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -23.913
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -47.255
Dist. restrs. and SS energy: 0.541 (S_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: 267
Temperature: 1.200000
Total energy: -536.591761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.591761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.955628 (E_RNA)
where:
Base-Base interactions energy: -394.765
where: short stacking energy: -153.158
Base-Backbone interact. energy: -0.159
local terms energy: -142.031223
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -23.823
flat angles C4'-P-C4' energy: -26.351
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -48.251
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -523.407829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.407829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.676435 (E_RNA)
where:
Base-Base interactions energy: -390.847
where: short stacking energy: -155.378
Base-Backbone interact. energy: -0.576
local terms energy: -132.253622
where:
bonds (distance) C4'-P energy: -21.336
bonds (distance) P-C4' energy: -26.080
flat angles C4'-P-C4' energy: -27.806
flat angles P-C4'-P energy: -11.903
tors. eta vs tors. theta energy: -45.128
Dist. restrs. and SS energy: 0.269 (S_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: 267
Temperature: 1.300000
Total energy: -499.032156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.032156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.109592 (E_RNA)
where:
Base-Base interactions energy: -372.879
where: short stacking energy: -146.848
Base-Backbone interact. energy: -0.025
local terms energy: -127.205911
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -23.865
flat angles C4'-P-C4' energy: -22.618
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -40.964
Dist. restrs. and SS energy: 1.077 (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: 9
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -509.767051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.767051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.099936 (E_RNA)
where:
Base-Base interactions energy: -383.168
where: short stacking energy: -146.735
Base-Backbone interact. energy: 0.645
local terms energy: -128.582363
where:
bonds (distance) C4'-P energy: -10.623
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -43.751
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -597.790872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.790872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.874975 (E_RNA)
where:
Base-Base interactions energy: -427.259
where: short stacking energy: -171.420
Base-Backbone interact. energy: -0.242
local terms energy: -170.373357
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -33.897
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -51.029
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: 1
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -587.878294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.878294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.088681 (E_RNA)
where:
Base-Base interactions energy: -433.096
where: short stacking energy: -172.256
Base-Backbone interact. energy: -0.239
local terms energy: -154.828135
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -26.703
flat angles P-C4'-P energy: -27.984
tors. eta vs tors. theta energy: -48.877
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -576.922135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.922135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.063946 (E_RNA)
where:
Base-Base interactions energy: -419.381
where: short stacking energy: -165.510
Base-Backbone interact. energy: -0.001
local terms energy: -157.682405
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -49.272
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -570.037300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.037300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.407977 (E_RNA)
where:
Base-Base interactions energy: -407.432
where: short stacking energy: -164.747
Base-Backbone interact. energy: -0.001
local terms energy: -163.801104
where:
bonds (distance) C4'-P energy: -30.848
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -48.758
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -560.170259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.170259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.387978 (E_RNA)
where:
Base-Base interactions energy: -403.378
where: short stacking energy: -159.754
Base-Backbone interact. energy: -0.289
local terms energy: -158.131220
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -32.440
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -49.667
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -551.650149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.650149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.761848 (E_RNA)
where:
Base-Base interactions energy: -398.883
where: short stacking energy: -154.555
Base-Backbone interact. energy: -0.020
local terms energy: -152.858950
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -28.382
flat angles P-C4'-P energy: -20.975
tors. eta vs tors. theta energy: -49.287
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -523.990368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.990368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.534534 (E_RNA)
where:
Base-Base interactions energy: -390.874
where: short stacking energy: -159.850
Base-Backbone interact. energy: -0.209
local terms energy: -133.451670
where:
bonds (distance) C4'-P energy: -22.935
bonds (distance) P-C4' energy: -24.475
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -41.214
Dist. restrs. and SS energy: 0.544 (S_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: 268
Temperature: 1.250000
Total energy: -540.679232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.679232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.940419 (E_RNA)
where:
Base-Base interactions energy: -400.773
where: short stacking energy: -159.173
Base-Backbone interact. energy: -0.020
local terms energy: -140.147076
where:
bonds (distance) C4'-P energy: -20.621
bonds (distance) P-C4' energy: -29.039
flat angles C4'-P-C4' energy: -29.231
flat angles P-C4'-P energy: -15.455
tors. eta vs tors. theta energy: -45.801
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -517.932154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.932154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.520772 (E_RNA)
where:
Base-Base interactions energy: -380.274
where: short stacking energy: -147.690
Base-Backbone interact. energy: 1.666
local terms energy: -140.743703
where:
bonds (distance) C4'-P energy: -27.311
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -23.975
flat angles P-C4'-P energy: -19.671
tors. eta vs tors. theta energy: -43.941
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -495.814169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.814169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.852996 (E_RNA)
where:
Base-Base interactions energy: -382.093
where: short stacking energy: -140.525
Base-Backbone interact. energy: -0.079
local terms energy: -113.681206
where:
bonds (distance) C4'-P energy: -10.062
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -19.828
flat angles P-C4'-P energy: -17.828
tors. eta vs tors. theta energy: -42.931
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: 4
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -589.684486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.684486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.840614 (E_RNA)
where:
Base-Base interactions energy: -419.322
where: short stacking energy: -168.356
Base-Backbone interact. energy: -0.307
local terms energy: -170.210972
where:
bonds (distance) C4'-P energy: -30.192
bonds (distance) P-C4' energy: -31.641
flat angles C4'-P-C4' energy: -34.154
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -50.994
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -582.780201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.780201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.188126 (E_RNA)
where:
Base-Base interactions energy: -424.211
where: short stacking energy: -166.199
Base-Backbone interact. energy: -0.000
local terms energy: -158.977034
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -25.464
tors. eta vs tors. theta energy: -46.531
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -575.712773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.712773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.933890 (E_RNA)
where:
Base-Base interactions energy: -413.531
where: short stacking energy: -163.447
Base-Backbone interact. energy: -0.069
local terms energy: -162.792254
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -28.022
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -25.897
tors. eta vs tors. theta energy: -47.525
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -574.544953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.544953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.561295 (E_RNA)
where:
Base-Base interactions energy: -421.608
where: short stacking energy: -169.530
Base-Backbone interact. energy: -0.012
local terms energy: -154.283609
where:
bonds (distance) C4'-P energy: -28.441
bonds (distance) P-C4' energy: -25.055
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -46.001
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -556.794246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.794246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.102853 (E_RNA)
where:
Base-Base interactions energy: -415.238
where: short stacking energy: -166.984
Base-Backbone interact. energy: 0.932
local terms energy: -142.797306
where:
bonds (distance) C4'-P energy: -23.154
bonds (distance) P-C4' energy: -23.539
flat angles C4'-P-C4' energy: -26.841
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -46.500
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: 6, replica: 3
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -544.743013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.743013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.200771 (E_RNA)
where:
Base-Base interactions energy: -399.994
where: short stacking energy: -153.842
Base-Backbone interact. energy: -0.010
local terms energy: -145.197114
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -23.972
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -43.959
Dist. restrs. and SS energy: 0.458 (S_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: 269
Temperature: 1.200000
Total energy: -552.851251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.851251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.003204 (E_RNA)
where:
Base-Base interactions energy: -406.625
where: short stacking energy: -160.991
Base-Backbone interact. energy: -0.002
local terms energy: -150.841111
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -25.483
flat angles C4'-P-C4' energy: -34.869
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -46.353
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.465 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -529.950042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.950042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.927967 (E_RNA)
where:
Base-Base interactions energy: -397.007
where: short stacking energy: -157.289
Base-Backbone interact. energy: -0.002
local terms energy: -133.919035
where:
bonds (distance) C4'-P energy: -22.481
bonds (distance) P-C4' energy: -24.209
flat angles C4'-P-C4' energy: -27.897
flat angles P-C4'-P energy: -18.661
tors. eta vs tors. theta energy: -40.671
Dist. restrs. and SS energy: 0.978 (S_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: 269
Temperature: 1.300000
Total energy: -523.501124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.501124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.865514 (E_RNA)
where:
Base-Base interactions energy: -393.883
where: short stacking energy: -151.098
Base-Backbone interact. energy: -0.046
local terms energy: -129.936567
where:
bonds (distance) C4'-P energy: -19.058
bonds (distance) P-C4' energy: -27.950
flat angles C4'-P-C4' energy: -27.683
flat angles P-C4'-P energy: -13.086
tors. eta vs tors. theta energy: -42.159
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -508.180062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.180062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.747665 (E_RNA)
where:
Base-Base interactions energy: -372.951
where: short stacking energy: -144.420
Base-Backbone interact. energy: -0.001
local terms energy: -135.796551
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -19.593
flat angles C4'-P-C4' energy: -28.142
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -45.872
Dist. restrs. and SS energy: 0.568 (S_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: 270
Temperature: 0.900000
Total energy: -587.859388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.859388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.031328 (E_RNA)
where:
Base-Base interactions energy: -428.789
where: short stacking energy: -170.112
Base-Backbone interact. energy: -0.000
local terms energy: -159.242177
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -29.774
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -26.946
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -591.456155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.456155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.929215 (E_RNA)
where:
Base-Base interactions energy: -414.807
where: short stacking energy: -167.006
Base-Backbone interact. energy: -0.001
local terms energy: -177.120697
where:
bonds (distance) C4'-P energy: -30.736
bonds (distance) P-C4' energy: -35.860
flat angles C4'-P-C4' energy: -32.936
flat angles P-C4'-P energy: -28.951
tors. eta vs tors. theta energy: -48.638
Dist. restrs. and SS energy: 0.473 (S_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: 270
Temperature: 1.000000
Total energy: -571.489408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.489408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.958817 (E_RNA)
where:
Base-Base interactions energy: -417.742
where: short stacking energy: -166.734
Base-Backbone interact. energy: -0.047
local terms energy: -155.439039
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -23.093
flat angles C4'-P-C4' energy: -33.336
flat angles P-C4'-P energy: -24.201
tors. eta vs tors. theta energy: -47.788
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -569.510973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.510973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.789004 (E_RNA)
where:
Base-Base interactions energy: -413.527
where: short stacking energy: -166.714
Base-Backbone interact. energy: -0.000
local terms energy: -156.976088
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -48.777
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -540.196696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.196696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.414454 (E_RNA)
where:
Base-Base interactions energy: -407.517
where: short stacking energy: -156.638
Base-Backbone interact. energy: -0.248
local terms energy: -132.650018
where:
bonds (distance) C4'-P energy: -18.108
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -21.394
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -44.916
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: 6, replica: 7
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -551.923022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.923022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.874118 (E_RNA)
where:
Base-Base interactions energy: -405.995
where: short stacking energy: -159.020
Base-Backbone interact. energy: -0.020
local terms energy: -146.859497
where:
bonds (distance) C4'-P energy: -22.900
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -26.464
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 0.951 (S_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: 270
Temperature: 1.200000
Total energy: -546.232041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.232041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.567212 (E_RNA)
where:
Base-Base interactions energy: -393.468
where: short stacking energy: -154.765
Base-Backbone interact. energy: -0.182
local terms energy: -152.917187
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -29.778
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -45.033
Dist. restrs. and SS energy: 0.335 (S_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: 270
Temperature: 1.250000
Total energy: -526.692048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.692048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.815852 (E_RNA)
where:
Base-Base interactions energy: -382.944
where: short stacking energy: -152.396
Base-Backbone interact. energy: -0.028
local terms energy: -143.844476
where:
bonds (distance) C4'-P energy: -26.485
bonds (distance) P-C4' energy: -24.236
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -42.212
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: 270
Temperature: 1.300000
Total energy: -518.583661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.583661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.007856 (E_RNA)
where:
Base-Base interactions energy: -384.934
where: short stacking energy: -144.400
Base-Backbone interact. energy: -0.090
local terms energy: -133.983834
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -20.052
flat angles C4'-P-C4' energy: -29.415
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -41.974
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -516.620092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.620092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.185670 (E_RNA)
where:
Base-Base interactions energy: -373.678
where: short stacking energy: -145.514
Base-Backbone interact. energy: -0.066
local terms energy: -143.441607
where:
bonds (distance) C4'-P energy: -23.323
bonds (distance) P-C4' energy: -31.439
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -44.951
Dist. restrs. and SS energy: 0.566 (S_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: 271
Temperature: 0.900000
Total energy: -592.165473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.165473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.358495 (E_RNA)
where:
Base-Base interactions energy: -434.276
where: short stacking energy: -170.658
Base-Backbone interact. energy: -0.036
local terms energy: -158.047169
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -32.347
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -49.816
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: 2, replica: 1
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -573.001516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.001516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.150876 (E_RNA)
where:
Base-Base interactions energy: -418.950
where: short stacking energy: -168.604
Base-Backbone interact. energy: -0.002
local terms energy: -154.199430
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -29.837
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -45.696
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -571.611610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.611610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.848057 (E_RNA)
where:
Base-Base interactions energy: -418.884
where: short stacking energy: -165.724
Base-Backbone interact. energy: -0.289
local terms energy: -152.675841
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -24.467
tors. eta vs tors. theta energy: -43.138
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -573.295866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.295866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.939675 (E_RNA)
where:
Base-Base interactions energy: -420.789
where: short stacking energy: -165.023
Base-Backbone interact. energy: -0.252
local terms energy: -152.898787
where:
bonds (distance) C4'-P energy: -25.572
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -30.885
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -47.010
Dist. restrs. and SS energy: 0.644 (S_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: 271
Temperature: 1.100000
Total energy: -553.543291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.543291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.865224 (E_RNA)
where:
Base-Base interactions energy: -410.079
where: short stacking energy: -161.134
Base-Backbone interact. energy: -0.002
local terms energy: -143.783760
where:
bonds (distance) C4'-P energy: -18.191
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -28.456
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -47.898
Dist. restrs. and SS energy: 0.322 (S_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: 271
Temperature: 1.150000
Total energy: -555.180586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.180586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.565632 (E_RNA)
where:
Base-Base interactions energy: -401.790
where: short stacking energy: -162.820
Base-Backbone interact. energy: -0.164
local terms energy: -153.611966
where:
bonds (distance) C4'-P energy: -23.542
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -35.035
flat angles P-C4'-P energy: -20.277
tors. eta vs tors. theta energy: -45.487
Dist. restrs. and SS energy: 0.385 (S_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: 271
Temperature: 1.200000
Total energy: -534.664116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.664116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.100790 (E_RNA)
where:
Base-Base interactions energy: -393.796
where: short stacking energy: -150.937
Base-Backbone interact. energy: -0.094
local terms energy: -141.211395
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -20.492
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -19.814
tors. eta vs tors. theta energy: -46.003
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: 8, replica: 10
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -537.050258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.050258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.506643 (E_RNA)
where:
Base-Base interactions energy: -398.285
where: short stacking energy: -150.339
Base-Backbone interact. energy: -0.009
local terms energy: -139.342789
where:
bonds (distance) C4'-P energy: -21.016
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -29.624
flat angles P-C4'-P energy: -14.135
tors. eta vs tors. theta energy: -44.078
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -520.964261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.964261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.070444 (E_RNA)
where:
Base-Base interactions energy: -386.729
where: short stacking energy: -144.097
Base-Backbone interact. energy: -0.052
local terms energy: -134.289942
where:
bonds (distance) C4'-P energy: -22.758
bonds (distance) P-C4' energy: -27.637
flat angles C4'-P-C4' energy: -28.343
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -40.178
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -517.131133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.131133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.508354 (E_RNA)
where:
Base-Base interactions energy: -380.709
where: short stacking energy: -148.467
Base-Backbone interact. energy: -0.001
local terms energy: -136.798079
where:
bonds (distance) C4'-P energy: -18.612
bonds (distance) P-C4' energy: -23.998
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -589.524611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.524611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.889680 (E_RNA)
where:
Base-Base interactions energy: -420.930
where: short stacking energy: -163.485
Base-Backbone interact. energy: -0.514
local terms energy: -170.444260
where:
bonds (distance) C4'-P energy: -30.765
bonds (distance) P-C4' energy: -33.508
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -23.151
tors. eta vs tors. theta energy: -49.787
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -576.515061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.515061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.976255 (E_RNA)
where:
Base-Base interactions energy: -412.786
where: short stacking energy: -168.729
Base-Backbone interact. energy: -0.872
local terms energy: -163.317728
where:
bonds (distance) C4'-P energy: -28.822
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -25.629
tors. eta vs tors. theta energy: -48.180
Dist. restrs. and SS energy: 0.461 (S_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: 272
Temperature: 1.000000
Total energy: -576.979759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.979759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.979759 (E_RNA)
where:
Base-Base interactions energy: -423.906
where: short stacking energy: -168.288
Base-Backbone interact. energy: -0.001
local terms energy: -153.073003
where:
bonds (distance) C4'-P energy: -27.303
bonds (distance) P-C4' energy: -22.487
flat angles C4'-P-C4' energy: -34.021
flat angles P-C4'-P energy: -20.313
tors. eta vs tors. theta energy: -48.950
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -565.090055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.090055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.620971 (E_RNA)
where:
Base-Base interactions energy: -417.350
where: short stacking energy: -163.122
Base-Backbone interact. energy: -0.001
local terms energy: -148.269671
where:
bonds (distance) C4'-P energy: -16.158
bonds (distance) P-C4' energy: -30.743
flat angles C4'-P-C4' energy: -31.432
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: -48.409
Dist. restrs. and SS energy: 0.531 (S_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: 272
Temperature: 1.100000
Total energy: -545.642134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.642134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.017445 (E_RNA)
where:
Base-Base interactions energy: -397.198
where: short stacking energy: -155.125
Base-Backbone interact. energy: -0.001
local terms energy: -148.818187
where:
bonds (distance) C4'-P energy: -21.957
bonds (distance) P-C4' energy: -30.154
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -20.726
tors. eta vs tors. theta energy: -45.482
Dist. restrs. and SS energy: 0.375 (S_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: 272
Temperature: 1.150000
Total energy: -549.759687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.759687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.229938 (E_RNA)
where:
Base-Base interactions energy: -400.242
where: short stacking energy: -161.236
Base-Backbone interact. energy: -0.002
local terms energy: -150.620561
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -23.571
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -45.382
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -542.905783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.905783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.451321 (E_RNA)
where:
Base-Base interactions energy: -399.708
where: short stacking energy: -156.185
Base-Backbone interact. energy: -0.296
local terms energy: -143.447725
where:
bonds (distance) C4'-P energy: -24.611
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -30.659
flat angles P-C4'-P energy: -17.411
tors. eta vs tors. theta energy: -45.299
Dist. restrs. and SS energy: 0.546 (S_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: 272
Temperature: 1.250000
Total energy: -535.771274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.771274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.098887 (E_RNA)
where:
Base-Base interactions energy: -388.775
where: short stacking energy: -151.619
Base-Backbone interact. energy: -0.161
local terms energy: -147.162203
where:
bonds (distance) C4'-P energy: -24.841
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -47.192
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -521.439367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.439367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.548806 (E_RNA)
where:
Base-Base interactions energy: -396.516
where: short stacking energy: -152.171
Base-Backbone interact. energy: -0.165
local terms energy: -124.868244
where:
bonds (distance) C4'-P energy: -17.334
bonds (distance) P-C4' energy: -18.204
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -47.723
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -512.561152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.561152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.842942 (E_RNA)
where:
Base-Base interactions energy: -374.359
where: short stacking energy: -141.036
Base-Backbone interact. energy: -0.231
local terms energy: -138.252567
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -27.052
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -41.821
Dist. restrs. and SS energy: 0.282 (S_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: 273
Temperature: 0.900000
Total energy: -592.921752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.921752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.009757 (E_RNA)
where:
Base-Base interactions energy: -431.651
where: short stacking energy: -174.102
Base-Backbone interact. energy: -0.001
local terms energy: -162.046113
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -32.018
flat angles C4'-P-C4' energy: -32.285
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -51.098
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -579.575224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.575224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.628948 (E_RNA)
where:
Base-Base interactions energy: -417.287
where: short stacking energy: -170.152
Base-Backbone interact. energy: -0.039
local terms energy: -162.303637
where:
bonds (distance) C4'-P energy: -25.204
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -49.651
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: 5
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -580.814215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.814215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.062416 (E_RNA)
where:
Base-Base interactions energy: -416.053
where: short stacking energy: -165.178
Base-Backbone interact. energy: -0.248
local terms energy: -164.761442
where:
bonds (distance) C4'-P energy: -28.074
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -31.203
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -51.969
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -570.942933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.942933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.252694 (E_RNA)
where:
Base-Base interactions energy: -412.683
where: short stacking energy: -164.430
Base-Backbone interact. energy: -0.046
local terms energy: -158.762926
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -28.587
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -49.415
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -556.632033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.632033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.824275 (E_RNA)
where:
Base-Base interactions energy: -403.523
where: short stacking energy: -160.367
Base-Backbone interact. energy: -0.019
local terms energy: -153.283085
where:
bonds (distance) C4'-P energy: -29.596
bonds (distance) P-C4' energy: -24.592
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -45.057
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -555.095915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.095915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.354340 (E_RNA)
where:
Base-Base interactions energy: -406.064
where: short stacking energy: -157.030
Base-Backbone interact. energy: -0.014
local terms energy: -149.275565
where:
bonds (distance) C4'-P energy: -21.511
bonds (distance) P-C4' energy: -28.031
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -47.483
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -543.595166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.595166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.167177 (E_RNA)
where:
Base-Base interactions energy: -405.495
where: short stacking energy: -158.335
Base-Backbone interact. energy: -0.003
local terms energy: -138.669507
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -22.651
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -44.411
Dist. restrs. and SS energy: 0.572 (S_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: 273
Temperature: 1.250000
Total energy: -529.067027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.067027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.473378 (E_RNA)
where:
Base-Base interactions energy: -379.522
where: short stacking energy: -148.811
Base-Backbone interact. energy: 2.244
local terms energy: -152.195526
where:
bonds (distance) C4'-P energy: -32.440
bonds (distance) P-C4' energy: -23.633
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -18.455
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 0.406 (S_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: 273
Temperature: 1.300000
Total energy: -530.411051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.411051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.273248 (E_RNA)
where:
Base-Base interactions energy: -387.593
where: short stacking energy: -151.203
Base-Backbone interact. energy: -0.025
local terms energy: -143.655482
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -26.457
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -45.140
Dist. restrs. and SS energy: 0.862 (S_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: 273
Temperature: 1.350000
Total energy: -516.135272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.135272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.746247 (E_RNA)
where:
Base-Base interactions energy: -385.840
where: short stacking energy: -151.979
Base-Backbone interact. energy: -0.001
local terms energy: -130.905344
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -19.062
flat angles C4'-P-C4' energy: -24.593
flat angles P-C4'-P energy: -18.680
tors. eta vs tors. theta energy: -42.519
Dist. restrs. and SS energy: 0.611 (S_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: 274
Temperature: 0.900000
Total energy: -594.105013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.105013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.383500 (E_RNA)
where:
Base-Base interactions energy: -427.413
where: short stacking energy: -171.804
Base-Backbone interact. energy: -0.279
local terms energy: -167.546938
where:
bonds (distance) C4'-P energy: -29.187
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -32.201
flat angles P-C4'-P energy: -25.082
tors. eta vs tors. theta energy: -50.515
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -581.783842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.783842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.147629 (E_RNA)
where:
Base-Base interactions energy: -418.767
where: short stacking energy: -162.864
Base-Backbone interact. energy: -0.413
local terms energy: -162.967665
where:
bonds (distance) C4'-P energy: -24.976
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -27.777
tors. eta vs tors. theta energy: -47.511
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -580.976621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.976621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.197753 (E_RNA)
where:
Base-Base interactions energy: -422.974
where: short stacking energy: -168.011
Base-Backbone interact. energy: -0.004
local terms energy: -158.219220
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -26.055
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -27.015
tors. eta vs tors. theta energy: -49.373
Dist. restrs. and SS energy: 0.221 (S_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: 274
Temperature: 1.050000
Total energy: -564.615555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.615555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.818358 (E_RNA)
where:
Base-Base interactions energy: -403.772
where: short stacking energy: -155.005
Base-Backbone interact. energy: -0.741
local terms energy: -160.305635
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -30.650
flat angles C4'-P-C4' energy: -32.178
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -46.624
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -554.269507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.269507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.662727 (E_RNA)
where:
Base-Base interactions energy: -409.499
where: short stacking energy: -163.363
Base-Backbone interact. energy: -0.326
local terms energy: -145.359931
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -26.905
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -45.107
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -544.957516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.957516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.237587 (E_RNA)
where:
Base-Base interactions energy: -398.219
where: short stacking energy: -161.511
Base-Backbone interact. energy: -1.161
local terms energy: -146.644036
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -18.841
tors. eta vs tors. theta energy: -45.799
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -547.299160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.299160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.387244 (E_RNA)
where:
Base-Base interactions energy: -406.451
where: short stacking energy: -158.736
Base-Backbone interact. energy: -0.094
local terms energy: -142.850983
where:
bonds (distance) C4'-P energy: -19.497
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -17.687
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -529.640935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.640935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.380432 (E_RNA)
where:
Base-Base interactions energy: -392.824
where: short stacking energy: -149.978
Base-Backbone interact. energy: -0.115
local terms energy: -138.359298
where:
bonds (distance) C4'-P energy: -18.589
bonds (distance) P-C4' energy: -24.475
flat angles C4'-P-C4' energy: -32.324
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -46.674
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -540.544466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.544466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.970411 (E_RNA)
where:
Base-Base interactions energy: -388.108
where: short stacking energy: -155.586
Base-Backbone interact. energy: 0.127
local terms energy: -152.988911
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -43.149
Dist. restrs. and SS energy: 0.426 (S_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: 274
Temperature: 1.350000
Total energy: -510.061889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.061889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.345381 (E_RNA)
where:
Base-Base interactions energy: -383.386
where: short stacking energy: -143.181
Base-Backbone interact. energy: -0.003
local terms energy: -126.957093
where:
bonds (distance) C4'-P energy: -21.803
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -26.852
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -42.764
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: 1, replica: 1
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -581.978369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.978369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.188064 (E_RNA)
where:
Base-Base interactions energy: -419.899
where: short stacking energy: -163.094
Base-Backbone interact. energy: -0.006
local terms energy: -162.282434
where:
bonds (distance) C4'-P energy: -28.577
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -33.143
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 0.210 (S_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: 275
Temperature: 0.950000
Total energy: -583.804473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.804473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.909015 (E_RNA)
where:
Base-Base interactions energy: -417.394
where: short stacking energy: -166.554
Base-Backbone interact. energy: -0.009
local terms energy: -166.506018
where:
bonds (distance) C4'-P energy: -27.159
bonds (distance) P-C4' energy: -31.575
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -28.011
tors. eta vs tors. theta energy: -50.783
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -571.949737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.949737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.156676 (E_RNA)
where:
Base-Base interactions energy: -405.655
where: short stacking energy: -157.742
Base-Backbone interact. energy: -0.379
local terms energy: -166.122653
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -32.739
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -51.744
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: 4, replica: 3
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -566.239850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.239850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.579359 (E_RNA)
where:
Base-Base interactions energy: -417.261
where: short stacking energy: -168.699
Base-Backbone interact. energy: -0.016
local terms energy: -149.301604
where:
bonds (distance) C4'-P energy: -24.869
bonds (distance) P-C4' energy: -20.185
flat angles C4'-P-C4' energy: -34.834
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -48.352
Dist. restrs. and SS energy: 0.340 (S_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: 275
Temperature: 1.100000
Total energy: -561.853646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.853646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.982037 (E_RNA)
where:
Base-Base interactions energy: -408.163
where: short stacking energy: -164.490
Base-Backbone interact. energy: 0.068
local terms energy: -153.887767
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -21.649
flat angles C4'-P-C4' energy: -34.105
flat angles P-C4'-P energy: -22.620
tors. eta vs tors. theta energy: -48.378
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: 7
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -560.236865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.236865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.286977 (E_RNA)
where:
Base-Base interactions energy: -407.289
where: short stacking energy: -157.522
Base-Backbone interact. energy: -0.123
local terms energy: -153.693698
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -25.211
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -552.595684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.595684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.130530 (E_RNA)
where:
Base-Base interactions energy: -400.954
where: short stacking energy: -155.658
Base-Backbone interact. energy: -0.014
local terms energy: -152.161959
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -36.621
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -49.796
Dist. restrs. and SS energy: 0.535 (S_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: 275
Temperature: 1.250000
Total energy: -523.793164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.793164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.364188 (E_RNA)
where:
Base-Base interactions energy: -377.766
where: short stacking energy: -140.632
Base-Backbone interact. energy: -0.302
local terms energy: -146.296497
where:
bonds (distance) C4'-P energy: -25.196
bonds (distance) P-C4' energy: -24.889
flat angles C4'-P-C4' energy: -28.946
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -45.121
Dist. restrs. and SS energy: 0.571 (S_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: 275
Temperature: 1.300000
Total energy: -523.605634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.605634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.810198 (E_RNA)
where:
Base-Base interactions energy: -382.151
where: short stacking energy: -148.289
Base-Backbone interact. energy: -0.076
local terms energy: -141.583439
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -22.025
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -43.856
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -498.090620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.090620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.010633 (E_RNA)
where:
Base-Base interactions energy: -375.040
where: short stacking energy: -139.106
Base-Backbone interact. energy: -0.013
local terms energy: -125.778319
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -23.749
flat angles C4'-P-C4' energy: -23.124
flat angles P-C4'-P energy: -14.364
tors. eta vs tors. theta energy: -41.854
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -585.697959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.697959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.917665 (E_RNA)
where:
Base-Base interactions energy: -424.340
where: short stacking energy: -171.417
Base-Backbone interact. energy: -0.239
local terms energy: -161.339020
where:
bonds (distance) C4'-P energy: -24.825
bonds (distance) P-C4' energy: -27.065
flat angles C4'-P-C4' energy: -32.442
flat angles P-C4'-P energy: -26.362
tors. eta vs tors. theta energy: -50.645
Dist. restrs. and SS energy: 0.220 (S_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: 276
Temperature: 0.950000
Total energy: -574.162600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.162600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.227541 (E_RNA)
where:
Base-Base interactions energy: -411.718
where: short stacking energy: -161.903
Base-Backbone interact. energy: -0.046
local terms energy: -162.744891
where:
bonds (distance) C4'-P energy: -24.160
bonds (distance) P-C4' energy: -30.886
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -27.122
tors. eta vs tors. theta energy: -46.410
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -570.074277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.074277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.402629 (E_RNA)
where:
Base-Base interactions energy: -415.952
where: short stacking energy: -160.804
Base-Backbone interact. energy: -0.282
local terms energy: -154.167955
where:
bonds (distance) C4'-P energy: -29.386
bonds (distance) P-C4' energy: -22.336
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -46.649
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -559.489184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.489184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.860444 (E_RNA)
where:
Base-Base interactions energy: -398.938
where: short stacking energy: -159.403
Base-Backbone interact. energy: -0.050
local terms energy: -160.872321
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -35.095
flat angles P-C4'-P energy: -26.498
tors. eta vs tors. theta energy: -44.146
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: 5, replica: 7
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -567.763344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.763344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.515694 (E_RNA)
where:
Base-Base interactions energy: -409.726
where: short stacking energy: -163.566
Base-Backbone interact. energy: -0.001
local terms energy: -160.751216
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -28.204
flat angles C4'-P-C4' energy: -31.694
flat angles P-C4'-P energy: -21.910
tors. eta vs tors. theta energy: -47.761
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -557.071934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.071934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.556809 (E_RNA)
where:
Base-Base interactions energy: -402.621
where: short stacking energy: -161.526
Base-Backbone interact. energy: -0.014
local terms energy: -154.922056
where:
bonds (distance) C4'-P energy: -24.469
bonds (distance) P-C4' energy: -27.483
flat angles C4'-P-C4' energy: -33.771
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -48.632
Dist. restrs. and SS energy: 0.485 (S_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: 276
Temperature: 1.200000
Total energy: -540.893613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.893613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.101144 (E_RNA)
where:
Base-Base interactions energy: -405.283
where: short stacking energy: -157.536
Base-Backbone interact. energy: -0.448
local terms energy: -135.369498
where:
bonds (distance) C4'-P energy: -21.903
bonds (distance) P-C4' energy: -16.504
flat angles C4'-P-C4' energy: -28.520
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -46.156
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -545.528022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.528022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.140064 (E_RNA)
where:
Base-Base interactions energy: -397.918
where: short stacking energy: -154.754
Base-Backbone interact. energy: -0.007
local terms energy: -148.215255
where:
bonds (distance) C4'-P energy: -22.437
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -32.142
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -47.071
Dist. restrs. and SS energy: 0.612 (S_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: 276
Temperature: 1.300000
Total energy: -524.636385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.636385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.992086 (E_RNA)
where:
Base-Base interactions energy: -394.532
where: short stacking energy: -152.124
Base-Backbone interact. energy: -0.012
local terms energy: -131.341672
where:
bonds (distance) C4'-P energy: -21.615
bonds (distance) P-C4' energy: -23.953
flat angles C4'-P-C4' energy: -25.994
flat angles P-C4'-P energy: -17.550
tors. eta vs tors. theta energy: -42.230
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -527.252258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.252258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.454543 (E_RNA)
where:
Base-Base interactions energy: -390.335
where: short stacking energy: -157.155
Base-Backbone interact. energy: -0.004
local terms energy: -139.748901
where:
bonds (distance) C4'-P energy: -22.102
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -29.669
flat angles P-C4'-P energy: -17.526
tors. eta vs tors. theta energy: -43.443
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -591.668613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.668613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.987392 (E_RNA)
where:
Base-Base interactions energy: -430.282
where: short stacking energy: -177.701
Base-Backbone interact. energy: -0.003
local terms energy: -162.304064
where:
bonds (distance) C4'-P energy: -31.872
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -24.878
tors. eta vs tors. theta energy: -49.172
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -582.080628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.080628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.107759 (E_RNA)
where:
Base-Base interactions energy: -423.231
where: short stacking energy: -173.452
Base-Backbone interact. energy: -0.285
local terms energy: -158.591641
where:
bonds (distance) C4'-P energy: -27.001
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -23.681
tors. eta vs tors. theta energy: -48.493
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: 277
Temperature: 1.000000
Total energy: -569.200265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.200265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.354942 (E_RNA)
where:
Base-Base interactions energy: -416.854
where: short stacking energy: -164.847
Base-Backbone interact. energy: -0.126
local terms energy: -152.374981
where:
bonds (distance) C4'-P energy: -31.124
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -24.860
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -49.135
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: 4, replica: 7
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -569.363075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.626472 (E_RNA)
where:
Base-Base interactions energy: -410.795
where: short stacking energy: -159.076
Base-Backbone interact. energy: -0.002
local terms energy: -159.175810
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -33.313
flat angles P-C4'-P energy: -19.481
tors. eta vs tors. theta energy: -47.132
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -564.298718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.298718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.534732 (E_RNA)
where:
Base-Base interactions energy: -408.868
where: short stacking energy: -160.580
Base-Backbone interact. energy: -0.075
local terms energy: -155.591503
where:
bonds (distance) C4'-P energy: -30.346
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -43.694
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -550.739420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.739420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.055424 (E_RNA)
where:
Base-Base interactions energy: -397.019
where: short stacking energy: -154.606
Base-Backbone interact. energy: -0.333
local terms energy: -153.703295
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -29.795
flat angles C4'-P-C4' energy: -32.050
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -43.738
Dist. restrs. and SS energy: 0.316 (S_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: 277
Temperature: 1.200000
Total energy: -535.689453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.689453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.104317 (E_RNA)
where:
Base-Base interactions energy: -389.480
where: short stacking energy: -148.664
Base-Backbone interact. energy: -0.653
local terms energy: -145.971227
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -29.752
flat angles C4'-P-C4' energy: -27.800
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -40.460
Dist. restrs. and SS energy: 0.415 (S_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: 277
Temperature: 1.250000
Total energy: -525.397513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.397513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.650059 (E_RNA)
where:
Base-Base interactions energy: -397.968
where: short stacking energy: -152.943
Base-Backbone interact. energy: -0.128
local terms energy: -132.768572
where:
bonds (distance) C4'-P energy: -18.765
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -24.774
flat angles P-C4'-P energy: -18.540
tors. eta vs tors. theta energy: -42.686
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.215 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -540.227078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.227078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.452478 (E_RNA)
where:
Base-Base interactions energy: -402.074
where: short stacking energy: -155.176
Base-Backbone interact. energy: -0.199
local terms energy: -138.179496
where:
bonds (distance) C4'-P energy: -23.408
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -24.050
tors. eta vs tors. theta energy: -44.294
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: 10, replica: 9
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -502.578526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.578526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.229250 (E_RNA)
where:
Base-Base interactions energy: -372.081
where: short stacking energy: -143.528
Base-Backbone interact. energy: 1.033
local terms energy: -132.180376
where:
bonds (distance) C4'-P energy: -21.571
bonds (distance) P-C4' energy: -23.136
flat angles C4'-P-C4' energy: -24.170
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -39.414
Dist. restrs. and SS energy: 0.651 (S_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: 278
Temperature: 0.900000
Total energy: -587.742442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.742442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.227140 (E_RNA)
where:
Base-Base interactions energy: -416.189
where: short stacking energy: -163.290
Base-Backbone interact. energy: -0.216
local terms energy: -171.822004
where:
bonds (distance) C4'-P energy: -31.935
bonds (distance) P-C4' energy: -32.015
flat angles C4'-P-C4' energy: -35.028
flat angles P-C4'-P energy: -25.608
tors. eta vs tors. theta energy: -47.236
Dist. restrs. and SS energy: 0.485 (S_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: 278
Temperature: 0.950000
Total energy: -588.154936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.154936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.593449 (E_RNA)
where:
Base-Base interactions energy: -426.491
where: short stacking energy: -167.128
Base-Backbone interact. energy: -0.012
local terms energy: -162.090837
where:
bonds (distance) C4'-P energy: -29.439
bonds (distance) P-C4' energy: -30.523
flat angles C4'-P-C4' energy: -32.510
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -46.675
Dist. restrs. and SS energy: 0.439 (S_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: 278
Temperature: 1.000000
Total energy: -581.983954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.983954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.329904 (E_RNA)
where:
Base-Base interactions energy: -422.604
where: short stacking energy: -172.480
Base-Backbone interact. energy: -0.788
local terms energy: -158.937893
where:
bonds (distance) C4'-P energy: -23.106
bonds (distance) P-C4' energy: -26.964
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -27.403
tors. eta vs tors. theta energy: -50.472
Dist. restrs. and SS energy: 0.346 (S_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: 278
Temperature: 1.050000
Total energy: -561.720968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.720968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.757543 (E_RNA)
where:
Base-Base interactions energy: -406.664
where: short stacking energy: -161.001
Base-Backbone interact. energy: -0.127
local terms energy: -156.991839
where:
bonds (distance) C4'-P energy: -27.201
bonds (distance) P-C4' energy: -27.282
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -47.364
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -557.698859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.698859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.272653 (E_RNA)
where:
Base-Base interactions energy: -411.052
where: short stacking energy: -159.446
Base-Backbone interact. energy: 0.321
local terms energy: -147.541522
where:
bonds (distance) C4'-P energy: -28.273
bonds (distance) P-C4' energy: -20.447
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -22.574
tors. eta vs tors. theta energy: -43.327
Dist. restrs. and SS energy: 0.574 (S_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: 278
Temperature: 1.150000
Total energy: -555.440296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.440296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.623791 (E_RNA)
where:
Base-Base interactions energy: -410.417
where: short stacking energy: -162.207
Base-Backbone interact. energy: -0.006
local terms energy: -145.201671
where:
bonds (distance) C4'-P energy: -18.965
bonds (distance) P-C4' energy: -26.019
flat angles C4'-P-C4' energy: -28.147
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -48.065
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -544.168698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.168698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.267825 (E_RNA)
where:
Base-Base interactions energy: -404.494
where: short stacking energy: -154.565
Base-Backbone interact. energy: -0.024
local terms energy: -142.588897
where:
bonds (distance) C4'-P energy: -21.076
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -25.244
tors. eta vs tors. theta energy: -44.400
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.840 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -522.551545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.551545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.693463 (E_RNA)
where:
Base-Base interactions energy: -384.553
where: short stacking energy: -145.454
Base-Backbone interact. energy: -0.230
local terms energy: -137.910256
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -19.059
tors. eta vs tors. theta energy: -41.008
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -515.042284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.042284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.530752 (E_RNA)
where:
Base-Base interactions energy: -381.810
where: short stacking energy: -140.862
Base-Backbone interact. energy: -0.217
local terms energy: -133.903526
where:
bonds (distance) C4'-P energy: -13.678
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -42.697
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -523.517294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.517294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.886624 (E_RNA)
where:
Base-Base interactions energy: -395.478
where: short stacking energy: -153.167
Base-Backbone interact. energy: -0.001
local terms energy: -128.408118
where:
bonds (distance) C4'-P energy: -16.755
bonds (distance) P-C4' energy: -19.968
flat angles C4'-P-C4' energy: -21.917
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -45.476
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -581.322387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.322387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.460651 (E_RNA)
where:
Base-Base interactions energy: -421.454
where: short stacking energy: -164.807
Base-Backbone interact. energy: -0.009
local terms energy: -160.512587
where:
bonds (distance) C4'-P energy: -25.391
bonds (distance) P-C4' energy: -33.906
flat angles C4'-P-C4' energy: -31.560
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -46.165
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -590.907381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.907381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.952612 (E_RNA)
where:
Base-Base interactions energy: -425.257
where: short stacking energy: -167.615
Base-Backbone interact. energy: -0.160
local terms energy: -165.536100
where:
bonds (distance) C4'-P energy: -22.317
bonds (distance) P-C4' energy: -35.380
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -49.721
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -577.253655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.253655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.441890 (E_RNA)
where:
Base-Base interactions energy: -415.166
where: short stacking energy: -163.981
Base-Backbone interact. energy: -0.002
local terms energy: -162.273572
where:
bonds (distance) C4'-P energy: -28.123
bonds (distance) P-C4' energy: -26.981
flat angles C4'-P-C4' energy: -33.524
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -50.685
Dist. restrs. and SS energy: 0.188 (S_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: 279
Temperature: 1.050000
Total energy: -559.518262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.518262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.115673 (E_RNA)
where:
Base-Base interactions energy: -401.624
where: short stacking energy: -161.515
Base-Backbone interact. energy: -0.013
local terms energy: -158.479585
where:
bonds (distance) C4'-P energy: -27.088
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -33.551
flat angles P-C4'-P energy: -22.187
tors. eta vs tors. theta energy: -46.396
Dist. restrs. and SS energy: 0.597 (S_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: 279
Temperature: 1.100000
Total energy: -560.342722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.342722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.481480 (E_RNA)
where:
Base-Base interactions energy: -407.586
where: short stacking energy: -158.904
Base-Backbone interact. energy: -0.047
local terms energy: -153.108467
where:
bonds (distance) C4'-P energy: -25.028
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -23.305
tors. eta vs tors. theta energy: -48.398
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -557.040831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.040831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.308224 (E_RNA)
where:
Base-Base interactions energy: -401.270
where: short stacking energy: -157.143
Base-Backbone interact. energy: -0.454
local terms energy: -155.584040
where:
bonds (distance) C4'-P energy: -27.643
bonds (distance) P-C4' energy: -24.041
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -21.984
tors. eta vs tors. theta energy: -47.948
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -528.134954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.134954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.453764 (E_RNA)
where:
Base-Base interactions energy: -393.621
where: short stacking energy: -149.412
Base-Backbone interact. energy: -0.015
local terms energy: -134.818555
where:
bonds (distance) C4'-P energy: -19.904
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: -42.223
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -523.056611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.056611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.308531 (E_RNA)
where:
Base-Base interactions energy: -395.264
where: short stacking energy: -155.465
Base-Backbone interact. energy: -0.098
local terms energy: -128.949729
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -23.967
flat angles C4'-P-C4' energy: -25.649
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -43.457
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -508.756677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.756677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.170686 (E_RNA)
where:
Base-Base interactions energy: -375.501
where: short stacking energy: -146.091
Base-Backbone interact. energy: -0.182
local terms energy: -134.258198
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -27.868
flat angles C4'-P-C4' energy: -25.373
flat angles P-C4'-P energy: -15.269
tors. eta vs tors. theta energy: -40.801
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -511.974894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.974894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.461598 (E_RNA)
where:
Base-Base interactions energy: -383.317
where: short stacking energy: -144.500
Base-Backbone interact. energy: -0.256
local terms energy: -128.889431
where:
bonds (distance) C4'-P energy: -14.257
bonds (distance) P-C4' energy: -24.735
flat angles C4'-P-C4' energy: -25.590
flat angles P-C4'-P energy: -23.108
tors. eta vs tors. theta energy: -41.199
Dist. restrs. and SS energy: 0.487 (S_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: 280
Temperature: 0.900000
Total energy: -587.732187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.732187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.023595 (E_RNA)
where:
Base-Base interactions energy: -429.675
where: short stacking energy: -173.358
Base-Backbone interact. energy: -0.002
local terms energy: -158.346720
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -31.380
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -49.185
Dist. restrs. and SS energy: 0.291 (S_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: 280
Temperature: 0.950000
Total energy: -584.878905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.878905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.090484 (E_RNA)
where:
Base-Base interactions energy: -418.492
where: short stacking energy: -164.883
Base-Backbone interact. energy: -0.587
local terms energy: -166.011762
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -33.242
flat angles C4'-P-C4' energy: -35.566
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -48.826
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -578.676052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.676052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.085999 (E_RNA)
where:
Base-Base interactions energy: -423.562
where: short stacking energy: -168.289
Base-Backbone interact. energy: -0.105
local terms energy: -155.418725
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -14.956
tors. eta vs tors. theta energy: -50.150
Dist. restrs. and SS energy: 0.410 (S_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: 280
Temperature: 1.050000
Total energy: -574.197435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.197435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.661313 (E_RNA)
where:
Base-Base interactions energy: -407.535
where: short stacking energy: -165.772
Base-Backbone interact. energy: -0.003
local terms energy: -167.916368
where:
bonds (distance) C4'-P energy: -29.609
bonds (distance) P-C4' energy: -31.444
flat angles C4'-P-C4' energy: -34.505
flat angles P-C4'-P energy: -26.473
tors. eta vs tors. theta energy: -45.886
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -552.754380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.754380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.871475 (E_RNA)
where:
Base-Base interactions energy: -412.510
where: short stacking energy: -161.930
Base-Backbone interact. energy: -0.190
local terms energy: -140.171956
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -27.496
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -45.072
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -545.131917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.131917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.541406 (E_RNA)
where:
Base-Base interactions energy: -403.824
where: short stacking energy: -159.023
Base-Backbone interact. energy: 0.605
local terms energy: -142.322474
where:
bonds (distance) C4'-P energy: -20.078
bonds (distance) P-C4' energy: -23.827
flat angles C4'-P-C4' energy: -28.540
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -48.314
Dist. restrs. and SS energy: 0.409 (S_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: 280
Temperature: 1.200000
Total energy: -539.181153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.181153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.468104 (E_RNA)
where:
Base-Base interactions energy: -399.334
where: short stacking energy: -153.636
Base-Backbone interact. energy: -0.001
local terms energy: -140.132666
where:
bonds (distance) C4'-P energy: -20.418
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -27.819
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -46.631
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -518.016076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.016076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.745119 (E_RNA)
where:
Base-Base interactions energy: -380.020
where: short stacking energy: -146.855
Base-Backbone interact. energy: 0.912
local terms energy: -139.637441
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -25.243
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -40.462
Dist. restrs. and SS energy: 0.729 (S_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: 280
Temperature: 1.300000
Total energy: -516.690350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.690350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.926489 (E_RNA)
where:
Base-Base interactions energy: -376.589
where: short stacking energy: -144.122
Base-Backbone interact. energy: -0.033
local terms energy: -140.304522
where:
bonds (distance) C4'-P energy: -20.404
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -26.588
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -39.937
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -515.427555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.427555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.961183 (E_RNA)
where:
Base-Base interactions energy: -382.838
where: short stacking energy: -149.239
Base-Backbone interact. energy: 3.515
local terms energy: -136.637826
where:
bonds (distance) C4'-P energy: -18.677
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -27.226
flat angles P-C4'-P energy: -17.008
tors. eta vs tors. theta energy: -45.861
Dist. restrs. and SS energy: 0.534 (S_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: 281
Temperature: 0.900000
Total energy: -587.300686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.300686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.419653 (E_RNA)
where:
Base-Base interactions energy: -428.601
where: short stacking energy: -165.257
Base-Backbone interact. energy: -0.042
local terms energy: -161.218412
where:
bonds (distance) C4'-P energy: -28.757
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -47.321
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -593.405061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.405061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.505686 (E_RNA)
where:
Base-Base interactions energy: -424.576
where: short stacking energy: -170.377
Base-Backbone interact. energy: -0.044
local terms energy: -168.886200
where:
bonds (distance) C4'-P energy: -26.394
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -27.807
tors. eta vs tors. theta energy: -50.418
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: 281
Temperature: 1.000000
Total energy: -579.177747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.177747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.317151 (E_RNA)
where:
Base-Base interactions energy: -420.435
where: short stacking energy: -161.059
Base-Backbone interact. energy: -0.001
local terms energy: -158.880868
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -27.025
flat angles C4'-P-C4' energy: -30.745
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -45.759
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: 4, replica: 7
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -581.055228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.055228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.658151 (E_RNA)
where:
Base-Base interactions energy: -424.354
where: short stacking energy: -159.551
Base-Backbone interact. energy: -0.001
local terms energy: -157.303240
where:
bonds (distance) C4'-P energy: -21.160
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -36.305
flat angles P-C4'-P energy: -26.725
tors. eta vs tors. theta energy: -44.111
Dist. restrs. and SS energy: 0.603 (S_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: 281
Temperature: 1.100000
Total energy: -558.825249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.825249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.995587 (E_RNA)
where:
Base-Base interactions energy: -404.629
where: short stacking energy: -157.180
Base-Backbone interact. energy: -0.002
local terms energy: -154.364118
where:
bonds (distance) C4'-P energy: -23.651
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -25.078
tors. eta vs tors. theta energy: -43.870
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: 6, replica: 9
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -551.201947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.201947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.585495 (E_RNA)
where:
Base-Base interactions energy: -410.193
where: short stacking energy: -159.644
Base-Backbone interact. energy: -0.292
local terms energy: -141.100518
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -19.301
tors. eta vs tors. theta energy: -50.060
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -537.312353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.312353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.522810 (E_RNA)
where:
Base-Base interactions energy: -394.769
where: short stacking energy: -155.634
Base-Backbone interact. energy: -0.128
local terms energy: -142.625781
where:
bonds (distance) C4'-P energy: -22.176
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -28.957
flat angles P-C4'-P energy: -15.668
tors. eta vs tors. theta energy: -45.779
Dist. restrs. and SS energy: 0.210 (S_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: 281
Temperature: 1.250000
Total energy: -528.286428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.286428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.795644 (E_RNA)
where:
Base-Base interactions energy: -401.119
where: short stacking energy: -155.377
Base-Backbone interact. energy: -0.300
local terms energy: -127.499739
where:
bonds (distance) C4'-P energy: -11.003
bonds (distance) P-C4' energy: -19.341
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -47.702
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -520.594337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.594337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.954328 (E_RNA)
where:
Base-Base interactions energy: -376.854
where: short stacking energy: -140.707
Base-Backbone interact. energy: -0.008
local terms energy: -144.092077
where:
bonds (distance) C4'-P energy: -30.761
bonds (distance) P-C4' energy: -21.842
flat angles C4'-P-C4' energy: -31.128
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -42.406
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -519.878077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.878077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.129693 (E_RNA)
where:
Base-Base interactions energy: -390.387
where: short stacking energy: -147.532
Base-Backbone interact. energy: -0.331
local terms energy: -129.865980
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -22.373
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -15.675
tors. eta vs tors. theta energy: -44.099
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -592.417116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.417116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.615218 (E_RNA)
where:
Base-Base interactions energy: -427.275
where: short stacking energy: -173.787
Base-Backbone interact. energy: -0.158
local terms energy: -165.182028
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -52.595
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -579.804465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.804465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.934391 (E_RNA)
where:
Base-Base interactions energy: -418.305
where: short stacking energy: -162.204
Base-Backbone interact. energy: -0.134
local terms energy: -161.612730
where:
bonds (distance) C4'-P energy: -30.110
bonds (distance) P-C4' energy: -26.364
flat angles C4'-P-C4' energy: -34.274
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -46.277
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -569.255234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.255234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.295842 (E_RNA)
where:
Base-Base interactions energy: -413.973
where: short stacking energy: -162.633
Base-Backbone interact. energy: -0.003
local terms energy: -155.320441
where:
bonds (distance) C4'-P energy: -25.913
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -32.715
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -47.283
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -568.015150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.015150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.151764 (E_RNA)
where:
Base-Base interactions energy: -413.799
where: short stacking energy: -163.172
Base-Backbone interact. energy: -0.003
local terms energy: -154.350049
where:
bonds (distance) C4'-P energy: -20.862
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -25.713
tors. eta vs tors. theta energy: -48.735
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -559.461282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.461282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.737302 (E_RNA)
where:
Base-Base interactions energy: -400.120
where: short stacking energy: -156.864
Base-Backbone interact. energy: -0.027
local terms energy: -159.589998
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -33.813
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -47.566
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: 6, replica: 3
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -553.943634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.943634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.990175 (E_RNA)
where:
Base-Base interactions energy: -403.718
where: short stacking energy: -159.083
Base-Backbone interact. energy: -0.050
local terms energy: -150.221915
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -17.299
tors. eta vs tors. theta energy: -48.765
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -542.873924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.873924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.088381 (E_RNA)
where:
Base-Base interactions energy: -399.947
where: short stacking energy: -152.352
Base-Backbone interact. energy: -0.255
local terms energy: -142.886695
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -22.447
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -43.624
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: 1
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -536.098344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.098344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.275030 (E_RNA)
where:
Base-Base interactions energy: -392.072
where: short stacking energy: -158.966
Base-Backbone interact. energy: -0.033
local terms energy: -144.801254
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -22.391
flat angles C4'-P-C4' energy: -28.277
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -46.571
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -517.597716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.597716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.195061 (E_RNA)
where:
Base-Base interactions energy: -395.131
where: short stacking energy: -154.918
Base-Backbone interact. energy: -0.502
local terms energy: -122.856806
where:
bonds (distance) C4'-P energy: -11.169
bonds (distance) P-C4' energy: -21.621
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -16.408
tors. eta vs tors. theta energy: -44.595
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -521.640033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.640033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.983205 (E_RNA)
where:
Base-Base interactions energy: -369.673
where: short stacking energy: -140.834
Base-Backbone interact. energy: -0.496
local terms energy: -151.814106
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -25.095
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -47.859
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -590.542722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.542722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.618793 (E_RNA)
where:
Base-Base interactions energy: -430.549
where: short stacking energy: -166.399
Base-Backbone interact. energy: -0.005
local terms energy: -160.065168
where:
bonds (distance) C4'-P energy: -29.453
bonds (distance) P-C4' energy: -29.238
flat angles C4'-P-C4' energy: -27.332
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -48.151
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: 6
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -578.629798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.629798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.671235 (E_RNA)
where:
Base-Base interactions energy: -416.187
where: short stacking energy: -159.812
Base-Backbone interact. energy: -0.123
local terms energy: -162.360723
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -33.560
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -46.977
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: 3, replica: 7
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -564.869723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.869723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.948763 (E_RNA)
where:
Base-Base interactions energy: -421.030
where: short stacking energy: -155.865
Base-Backbone interact. energy: -0.466
local terms energy: -143.453254
where:
bonds (distance) C4'-P energy: -22.608
bonds (distance) P-C4' energy: -23.498
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -44.463
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: 4, replica: 5
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -573.887641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.887641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.503755 (E_RNA)
where:
Base-Base interactions energy: -420.355
where: short stacking energy: -169.857
Base-Backbone interact. energy: -0.092
local terms energy: -154.172168
where:
bonds (distance) C4'-P energy: -28.515
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -49.645
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -548.082574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.082574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.228287 (E_RNA)
where:
Base-Base interactions energy: -400.288
where: short stacking energy: -151.337
Base-Backbone interact. energy: 0.864
local terms energy: -148.804006
where:
bonds (distance) C4'-P energy: -18.849
bonds (distance) P-C4' energy: -25.362
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -25.657
tors. eta vs tors. theta energy: -45.885
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: 10
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -537.646387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.646387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.803324 (E_RNA)
where:
Base-Base interactions energy: -394.046
where: short stacking energy: -148.774
Base-Backbone interact. energy: -0.017
local terms energy: -143.740063
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -20.041
flat angles C4'-P-C4' energy: -31.227
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -45.424
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -536.770962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.770962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.376181 (E_RNA)
where:
Base-Base interactions energy: -394.176
where: short stacking energy: -154.223
Base-Backbone interact. energy: -0.651
local terms energy: -142.549011
where:
bonds (distance) C4'-P energy: -21.413
bonds (distance) P-C4' energy: -26.877
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -41.361
Dist. restrs. and SS energy: 0.605 (S_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: 283
Temperature: 1.250000
Total energy: -530.290982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.290982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.585013 (E_RNA)
where:
Base-Base interactions energy: -390.991
where: short stacking energy: -149.875
Base-Backbone interact. energy: -0.093
local terms energy: -139.945270
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -21.874
flat angles C4'-P-C4' energy: -32.707
flat angles P-C4'-P energy: -18.488
tors. eta vs tors. theta energy: -42.699
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -526.366248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.366248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.329610 (E_RNA)
where:
Base-Base interactions energy: -382.826
where: short stacking energy: -147.940
Base-Backbone interact. energy: -0.005
local terms energy: -144.499030
where:
bonds (distance) C4'-P energy: -21.239
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -28.069
flat angles P-C4'-P energy: -21.555
tors. eta vs tors. theta energy: -44.692
Dist. restrs. and SS energy: 0.963 (S_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: 283
Temperature: 1.350000
Total energy: -524.354502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.354502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.665651 (E_RNA)
where:
Base-Base interactions energy: -385.919
where: short stacking energy: -143.140
Base-Backbone interact. energy: -0.001
local terms energy: -139.983357
where:
bonds (distance) C4'-P energy: -21.004
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -30.882
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -41.503
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -589.267039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.267039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.351202 (E_RNA)
where:
Base-Base interactions energy: -420.861
where: short stacking energy: -165.468
Base-Backbone interact. energy: -0.001
local terms energy: -168.489279
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -33.767
flat angles P-C4'-P energy: -27.024
tors. eta vs tors. theta energy: -50.593
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: 284
Temperature: 0.950000
Total energy: -588.258242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.258242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.785251 (E_RNA)
where:
Base-Base interactions energy: -427.659
where: short stacking energy: -164.336
Base-Backbone interact. energy: -0.872
local terms energy: -160.254838
where:
bonds (distance) C4'-P energy: -26.118
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -33.883
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -45.421
Dist. restrs. and SS energy: 0.527 (S_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: 284
Temperature: 1.000000
Total energy: -577.011119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.011119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.521503 (E_RNA)
where:
Base-Base interactions energy: -418.382
where: short stacking energy: -161.815
Base-Backbone interact. energy: -0.061
local terms energy: -163.227079
where:
bonds (distance) C4'-P energy: -27.286
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -32.142
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -49.893
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.149 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -576.843347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.843347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.644058 (E_RNA)
where:
Base-Base interactions energy: -415.644
where: short stacking energy: -166.535
Base-Backbone interact. energy: -0.022
local terms energy: -162.516588
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -32.715
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -22.410
tors. eta vs tors. theta energy: -50.685
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -557.603518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.603518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.812467 (E_RNA)
where:
Base-Base interactions energy: -410.526
where: short stacking energy: -163.660
Base-Backbone interact. energy: -0.002
local terms energy: -147.284071
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -24.856
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -47.106
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -548.320577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.320577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.636743 (E_RNA)
where:
Base-Base interactions energy: -399.456
where: short stacking energy: -153.977
Base-Backbone interact. energy: -0.142
local terms energy: -149.038012
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -24.252
flat angles C4'-P-C4' energy: -34.255
flat angles P-C4'-P energy: -18.654
tors. eta vs tors. theta energy: -46.105
Dist. restrs. and SS energy: 0.316 (S_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: 284
Temperature: 1.200000
Total energy: -538.328965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.328965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.879006 (E_RNA)
where:
Base-Base interactions energy: -389.450
where: short stacking energy: -149.335
Base-Backbone interact. energy: -0.029
local terms energy: -149.758015
where:
bonds (distance) C4'-P energy: -21.532
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -29.303
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -48.450
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -535.716303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.716303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.261909 (E_RNA)
where:
Base-Base interactions energy: -392.456
where: short stacking energy: -148.814
Base-Backbone interact. energy: -0.095
local terms energy: -143.710628
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -28.543
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -39.076
Dist. restrs. and SS energy: 0.546 (S_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: 284
Temperature: 1.300000
Total energy: -527.299695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.299695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.379178 (E_RNA)
where:
Base-Base interactions energy: -390.343
where: short stacking energy: -150.883
Base-Backbone interact. energy: -0.174
local terms energy: -136.862577
where:
bonds (distance) C4'-P energy: -21.392
bonds (distance) P-C4' energy: -21.637
flat angles C4'-P-C4' energy: -26.849
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -44.881
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: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -518.456553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.456553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.144629 (E_RNA)
where:
Base-Base interactions energy: -383.195
where: short stacking energy: -139.960
Base-Backbone interact. energy: -0.092
local terms energy: -135.985126
where:
bonds (distance) C4'-P energy: -21.265
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -19.782
tors. eta vs tors. theta energy: -37.088
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -589.758554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.758554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.838121 (E_RNA)
where:
Base-Base interactions energy: -421.751
where: short stacking energy: -167.848
Base-Backbone interact. energy: -0.128
local terms energy: -168.012253
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -33.839
flat angles P-C4'-P energy: -26.138
tors. eta vs tors. theta energy: -50.807
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -582.518428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.518428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.707328 (E_RNA)
where:
Base-Base interactions energy: -418.933
where: short stacking energy: -167.817
Base-Backbone interact. energy: -0.004
local terms energy: -163.957824
where:
bonds (distance) C4'-P energy: -23.162
bonds (distance) P-C4' energy: -34.558
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -27.433
tors. eta vs tors. theta energy: -46.343
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -556.405593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.405593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.699608 (E_RNA)
where:
Base-Base interactions energy: -401.591
where: short stacking energy: -158.512
Base-Backbone interact. energy: -0.421
local terms energy: -154.688143
where:
bonds (distance) C4'-P energy: -28.065
bonds (distance) P-C4' energy: -26.955
flat angles C4'-P-C4' energy: -33.736
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -43.512
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -559.865840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.865840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.451387 (E_RNA)
where:
Base-Base interactions energy: -407.184
where: short stacking energy: -159.739
Base-Backbone interact. energy: -0.003
local terms energy: -153.263876
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -30.562
flat angles P-C4'-P energy: -19.085
tors. eta vs tors. theta energy: -47.157
Dist. restrs. and SS energy: 0.586 (S_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: 285
Temperature: 1.100000
Total energy: -552.648240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.648240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.026619 (E_RNA)
where:
Base-Base interactions energy: -406.292
where: short stacking energy: -160.961
Base-Backbone interact. energy: -0.011
local terms energy: -146.746472
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -24.224
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -19.348
tors. eta vs tors. theta energy: -45.931
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -558.208000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.208000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.465510 (E_RNA)
where:
Base-Base interactions energy: -400.302
where: short stacking energy: -154.549
Base-Backbone interact. energy: -0.295
local terms energy: -158.199984
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -31.406
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -20.035
tors. eta vs tors. theta energy: -48.677
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -535.990886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.990886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.194222 (E_RNA)
where:
Base-Base interactions energy: -392.561
where: short stacking energy: -148.490
Base-Backbone interact. energy: -0.199
local terms energy: -144.209490
where:
bonds (distance) C4'-P energy: -26.174
bonds (distance) P-C4' energy: -22.643
flat angles C4'-P-C4' energy: -27.509
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -46.719
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -538.940733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.940733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.464491 (E_RNA)
where:
Base-Base interactions energy: -395.077
where: short stacking energy: -150.286
Base-Backbone interact. energy: -0.337
local terms energy: -144.050607
where:
bonds (distance) C4'-P energy: -20.442
bonds (distance) P-C4' energy: -19.421
flat angles C4'-P-C4' energy: -31.209
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -48.402
Dist. restrs. and SS energy: 0.524 (S_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: 285
Temperature: 1.300000
Total energy: -524.609065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.609065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.109300 (E_RNA)
where:
Base-Base interactions energy: -388.333
where: short stacking energy: -148.271
Base-Backbone interact. energy: -0.002
local terms energy: -136.774142
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -27.930
flat angles C4'-P-C4' energy: -27.622
flat angles P-C4'-P energy: -15.142
tors. eta vs tors. theta energy: -43.959
Dist. restrs. and SS energy: 0.500 (S_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: 285
Temperature: 1.350000
Total energy: -517.843147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.843147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.078526 (E_RNA)
where:
Base-Base interactions energy: -383.042
where: short stacking energy: -147.040
Base-Backbone interact. energy: -0.059
local terms energy: -134.977354
where:
bonds (distance) C4'-P energy: -19.984
bonds (distance) P-C4' energy: -25.894
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -16.864
tors. eta vs tors. theta energy: -43.210
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -588.981428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.981428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.348564 (E_RNA)
where:
Base-Base interactions energy: -424.767
where: short stacking energy: -173.019
Base-Backbone interact. energy: -0.043
local terms energy: -165.542067
where:
bonds (distance) C4'-P energy: -25.832
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -28.827
tors. eta vs tors. theta energy: -49.732
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -570.531680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.531680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.803195 (E_RNA)
where:
Base-Base interactions energy: -408.569
where: short stacking energy: -168.520
Base-Backbone interact. energy: -0.406
local terms energy: -161.999714
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -34.087
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -50.270
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -574.981555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.981555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.340663 (E_RNA)
where:
Base-Base interactions energy: -418.565
where: short stacking energy: -169.022
Base-Backbone interact. energy: -0.028
local terms energy: -156.747488
where:
bonds (distance) C4'-P energy: -26.552
bonds (distance) P-C4' energy: -28.521
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -47.260
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: 4, replica: 6
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -565.606174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.606174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.808580 (E_RNA)
where:
Base-Base interactions energy: -409.866
where: short stacking energy: -157.222
Base-Backbone interact. energy: -0.578
local terms energy: -155.364924
where:
bonds (distance) C4'-P energy: -24.029
bonds (distance) P-C4' energy: -27.300
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -25.597
tors. eta vs tors. theta energy: -45.172
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -557.812921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.812921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.354195 (E_RNA)
where:
Base-Base interactions energy: -397.584
where: short stacking energy: -155.604
Base-Backbone interact. energy: -0.001
local terms energy: -160.769247
where:
bonds (distance) C4'-P energy: -23.182
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -27.428
tors. eta vs tors. theta energy: -46.787
Dist. restrs. and SS energy: 0.541 (S_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: 286
Temperature: 1.150000
Total energy: -546.378173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.378173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.625560 (E_RNA)
where:
Base-Base interactions energy: -393.238
where: short stacking energy: -153.061
Base-Backbone interact. energy: -0.011
local terms energy: -153.376656
where:
bonds (distance) C4'-P energy: -27.274
bonds (distance) P-C4' energy: -28.893
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -44.595
Dist. restrs. and SS energy: 0.247 (S_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: 286
Temperature: 1.200000
Total energy: -554.528559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.528559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.666095 (E_RNA)
where:
Base-Base interactions energy: -405.710
where: short stacking energy: -159.751
Base-Backbone interact. energy: -0.000
local terms energy: -148.956393
where:
bonds (distance) C4'-P energy: -23.172
bonds (distance) P-C4' energy: -19.333
flat angles C4'-P-C4' energy: -34.091
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -49.984
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -530.495462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.495462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.911411 (E_RNA)
where:
Base-Base interactions energy: -391.058
where: short stacking energy: -138.484
Base-Backbone interact. energy: -0.296
local terms energy: -139.557723
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -33.447
flat angles C4'-P-C4' energy: -20.097
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -43.058
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: 9, replica: 2
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -539.902947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.902947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.159010 (E_RNA)
where:
Base-Base interactions energy: -391.762
where: short stacking energy: -148.696
Base-Backbone interact. energy: -0.001
local terms energy: -148.395576
where:
bonds (distance) C4'-P energy: -20.543
bonds (distance) P-C4' energy: -26.566
flat angles C4'-P-C4' energy: -33.719
flat angles P-C4'-P energy: -20.114
tors. eta vs tors. theta energy: -47.453
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -515.209147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.209147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.460475 (E_RNA)
where:
Base-Base interactions energy: -384.265
where: short stacking energy: -150.733
Base-Backbone interact. energy: -0.005
local terms energy: -131.190653
where:
bonds (distance) C4'-P energy: -23.888
bonds (distance) P-C4' energy: -22.856
flat angles C4'-P-C4' energy: -27.348
flat angles P-C4'-P energy: -13.248
tors. eta vs tors. theta energy: -43.852
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -589.941305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.941305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.187232 (E_RNA)
where:
Base-Base interactions energy: -426.601
where: short stacking energy: -172.267
Base-Backbone interact. energy: -0.001
local terms energy: -163.585527
where:
bonds (distance) C4'-P energy: -30.336
bonds (distance) P-C4' energy: -26.807
flat angles C4'-P-C4' energy: -31.161
flat angles P-C4'-P energy: -27.031
tors. eta vs tors. theta energy: -48.250
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -571.547500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.547500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.702236 (E_RNA)
where:
Base-Base interactions energy: -416.346
where: short stacking energy: -157.310
Base-Backbone interact. energy: -0.002
local terms energy: -155.354468
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -29.522
flat angles P-C4'-P energy: -22.765
tors. eta vs tors. theta energy: -45.665
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: 3, replica: 7
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -576.966818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.966818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.381490 (E_RNA)
where:
Base-Base interactions energy: -419.915
where: short stacking energy: -167.015
Base-Backbone interact. energy: -0.005
local terms energy: -157.462079
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -30.923
flat angles C4'-P-C4' energy: -34.533
flat angles P-C4'-P energy: -21.150
tors. eta vs tors. theta energy: -48.273
Dist. restrs. and SS energy: 0.415 (S_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: 287
Temperature: 1.050000
Total energy: -570.844433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.844433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.046147 (E_RNA)
where:
Base-Base interactions energy: -415.073
where: short stacking energy: -160.339
Base-Backbone interact. energy: -0.246
local terms energy: -155.726611
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -25.969
flat angles C4'-P-C4' energy: -35.329
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -50.276
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -554.648047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.648047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.954431 (E_RNA)
where:
Base-Base interactions energy: -408.243
where: short stacking energy: -160.109
Base-Backbone interact. energy: -0.006
local terms energy: -146.910120
where:
bonds (distance) C4'-P energy: -23.594
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -45.930
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -540.940379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.940379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.255166 (E_RNA)
where:
Base-Base interactions energy: -402.278
where: short stacking energy: -156.835
Base-Backbone interact. energy: -0.008
local terms energy: -138.968919
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -21.036
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -43.945
Dist. restrs. and SS energy: 0.315 (S_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: 287
Temperature: 1.200000
Total energy: -541.451690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.451690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.053282 (E_RNA)
where:
Base-Base interactions energy: -408.850
where: short stacking energy: -163.999
Base-Backbone interact. energy: -0.132
local terms energy: -133.071524
where:
bonds (distance) C4'-P energy: -20.278
bonds (distance) P-C4' energy: -18.182
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -50.407
Dist. restrs. and SS energy: 0.602 (S_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: 287
Temperature: 1.250000
Total energy: -537.087576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.087576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.659167 (E_RNA)
where:
Base-Base interactions energy: -402.784
where: short stacking energy: -155.753
Base-Backbone interact. energy: -0.013
local terms energy: -135.593700
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -19.374
flat angles C4'-P-C4' energy: -27.096
flat angles P-C4'-P energy: -19.177
tors. eta vs tors. theta energy: -45.968
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -522.687217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.687217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.290196 (E_RNA)
where:
Base-Base interactions energy: -393.107
where: short stacking energy: -148.843
Base-Backbone interact. energy: -0.048
local terms energy: -130.135430
where:
bonds (distance) C4'-P energy: -17.223
bonds (distance) P-C4' energy: -22.053
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -42.072
Dist. restrs. and SS energy: 0.603 (S_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: 287
Temperature: 1.350000
Total energy: -520.231542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.231542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.776124 (E_RNA)
where:
Base-Base interactions energy: -388.105
where: short stacking energy: -150.381
Base-Backbone interact. energy: -0.001
local terms energy: -132.670459
where:
bonds (distance) C4'-P energy: -19.825
bonds (distance) P-C4' energy: -28.171
flat angles C4'-P-C4' energy: -26.287
flat angles P-C4'-P energy: -15.287
tors. eta vs tors. theta energy: -43.101
Dist. restrs. and SS energy: 0.545 (S_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: 288
Temperature: 0.900000
Total energy: -592.983631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.983631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.050444 (E_RNA)
where:
Base-Base interactions energy: -430.161
where: short stacking energy: -171.571
Base-Backbone interact. energy: -0.001
local terms energy: -162.887769
where:
bonds (distance) C4'-P energy: -26.928
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -32.875
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -52.054
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: 4
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -576.086402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.086402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.257129 (E_RNA)
where:
Base-Base interactions energy: -424.481
where: short stacking energy: -170.682
Base-Backbone interact. energy: -0.001
local terms energy: -151.774526
where:
bonds (distance) C4'-P energy: -21.085
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -48.790
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -566.902854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.902854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.048509 (E_RNA)
where:
Base-Base interactions energy: -415.053
where: short stacking energy: -162.730
Base-Backbone interact. energy: -0.001
local terms energy: -151.994246
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -32.225
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -45.894
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -571.248781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.248781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.922923 (E_RNA)
where:
Base-Base interactions energy: -418.787
where: short stacking energy: -160.901
Base-Backbone interact. energy: -0.004
local terms energy: -153.132060
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -25.592
flat angles P-C4'-P energy: -18.074
tors. eta vs tors. theta energy: -49.017
Dist. restrs. and SS energy: 0.674 (S_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: 288
Temperature: 1.100000
Total energy: -550.280102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.280102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.597843 (E_RNA)
where:
Base-Base interactions energy: -403.985
where: short stacking energy: -149.945
Base-Backbone interact. energy: -0.020
local terms energy: -146.841014
where:
bonds (distance) C4'-P energy: -23.617
bonds (distance) P-C4' energy: -24.144
flat angles C4'-P-C4' energy: -33.575
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -45.344
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -552.236121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.236121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.366034 (E_RNA)
where:
Base-Base interactions energy: -406.496
where: short stacking energy: -157.877
Base-Backbone interact. energy: -0.002
local terms energy: -147.182581
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -23.728
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -50.042
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -546.058205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.058205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.109655 (E_RNA)
where:
Base-Base interactions energy: -397.859
where: short stacking energy: -148.703
Base-Backbone interact. energy: -0.158
local terms energy: -148.093117
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -44.093
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -520.957087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.957087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.198448 (E_RNA)
where:
Base-Base interactions energy: -402.637
where: short stacking energy: -151.820
Base-Backbone interact. energy: -0.131
local terms energy: -118.430956
where:
bonds (distance) C4'-P energy: -16.820
bonds (distance) P-C4' energy: -14.960
flat angles C4'-P-C4' energy: -20.382
flat angles P-C4'-P energy: -22.267
tors. eta vs tors. theta energy: -44.002
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: 9, replica: 3
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -530.109456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.109456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.439796 (E_RNA)
where:
Base-Base interactions energy: -393.977
where: short stacking energy: -149.244
Base-Backbone interact. energy: -0.268
local terms energy: -136.194279
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -19.130
flat angles C4'-P-C4' energy: -29.518
flat angles P-C4'-P energy: -14.818
tors. eta vs tors. theta energy: -44.685
Dist. restrs. and SS energy: 0.330 (S_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: 288
Temperature: 1.350000
Total energy: -526.765340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.765340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.234108 (E_RNA)
where:
Base-Base interactions energy: -386.886
where: short stacking energy: -150.836
Base-Backbone interact. energy: -0.171
local terms energy: -140.177605
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -21.206
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -44.746
Dist. restrs. and SS energy: 0.469 (S_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: 289
Temperature: 0.900000
Total energy: -586.953731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.953731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.206766 (E_RNA)
where:
Base-Base interactions energy: -424.696
where: short stacking energy: -171.078
Base-Backbone interact. energy: -0.008
local terms energy: -162.570931
where:
bonds (distance) C4'-P energy: -27.288
bonds (distance) P-C4' energy: -28.770
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -27.251
tors. eta vs tors. theta energy: -48.349
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -581.537085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.537085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.010515 (E_RNA)
where:
Base-Base interactions energy: -409.089
where: short stacking energy: -163.352
Base-Backbone interact. energy: -0.043
local terms energy: -172.877818
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -35.840
flat angles P-C4'-P energy: -27.595
tors. eta vs tors. theta energy: -47.757
Dist. restrs. and SS energy: 0.473 (S_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: 289
Temperature: 1.000000
Total energy: -578.212766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.212766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.574952 (E_RNA)
where:
Base-Base interactions energy: -428.516
where: short stacking energy: -167.899
Base-Backbone interact. energy: -0.065
local terms energy: -149.993244
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -25.099
flat angles C4'-P-C4' energy: -27.929
flat angles P-C4'-P energy: -25.350
tors. eta vs tors. theta energy: -48.721
Dist. restrs. and SS energy: 0.362 (S_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: 289
Temperature: 1.050000
Total energy: -559.647994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.647994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.032081 (E_RNA)
where:
Base-Base interactions energy: -413.470
where: short stacking energy: -160.905
Base-Backbone interact. energy: -0.009
local terms energy: -146.553065
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -23.758
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -23.381
tors. eta vs tors. theta energy: -46.885
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -543.500828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.500828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.724350 (E_RNA)
where:
Base-Base interactions energy: -401.344
where: short stacking energy: -154.097
Base-Backbone interact. energy: -0.699
local terms energy: -141.681946
where:
bonds (distance) C4'-P energy: -22.027
bonds (distance) P-C4' energy: -19.844
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -45.213
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -544.060344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.060344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.856144 (E_RNA)
where:
Base-Base interactions energy: -391.646
where: short stacking energy: -155.551
Base-Backbone interact. energy: -0.000
local terms energy: -153.209775
where:
bonds (distance) C4'-P energy: -25.559
bonds (distance) P-C4' energy: -28.773
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -42.563
Dist. restrs. and SS energy: 0.796 (S_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: 289
Temperature: 1.200000
Total energy: -548.006818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.006818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.039999 (E_RNA)
where:
Base-Base interactions energy: -398.753
where: short stacking energy: -151.603
Base-Backbone interact. energy: -0.063
local terms energy: -149.224616
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -21.219
flat angles C4'-P-C4' energy: -32.603
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -46.267
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: 3
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -547.179200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.179200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.531534 (E_RNA)
where:
Base-Base interactions energy: -396.865
where: short stacking energy: -149.526
Base-Backbone interact. energy: -0.002
local terms energy: -150.664446
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -25.227
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -46.366
Dist. restrs. and SS energy: 0.352 (S_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: 289
Temperature: 1.300000
Total energy: -533.382606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.382606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.987773 (E_RNA)
where:
Base-Base interactions energy: -384.992
where: short stacking energy: -152.107
Base-Backbone interact. energy: -0.008
local terms energy: -148.987859
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -23.602
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -43.186
Dist. restrs. and SS energy: 0.605 (S_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: 289
Temperature: 1.350000
Total energy: -519.809247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.809247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.285613 (E_RNA)
where:
Base-Base interactions energy: -383.542
where: short stacking energy: -143.078
Base-Backbone interact. energy: -0.001
local terms energy: -136.741968
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -27.993
flat angles C4'-P-C4' energy: -24.920
flat angles P-C4'-P energy: -20.615
tors. eta vs tors. theta energy: -43.809
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -586.551575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.551575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.908098 (E_RNA)
where:
Base-Base interactions energy: -415.828
where: short stacking energy: -163.519
Base-Backbone interact. energy: -0.001
local terms energy: -171.079460
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -32.464
flat angles C4'-P-C4' energy: -36.385
flat angles P-C4'-P energy: -26.244
tors. eta vs tors. theta energy: -47.955
Dist. restrs. and SS energy: 0.357 (S_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: 290
Temperature: 0.950000
Total energy: -578.232384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.232384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.394304 (E_RNA)
where:
Base-Base interactions energy: -418.973
where: short stacking energy: -158.802
Base-Backbone interact. energy: -0.020
local terms energy: -159.703713
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -49.423
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -573.864588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.864588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.254171 (E_RNA)
where:
Base-Base interactions energy: -413.564
where: short stacking energy: -167.104
Base-Backbone interact. energy: -0.001
local terms energy: -160.689172
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -26.826
tors. eta vs tors. theta energy: -46.063
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -555.903498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.903498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.117115 (E_RNA)
where:
Base-Base interactions energy: -407.517
where: short stacking energy: -152.932
Base-Backbone interact. energy: -1.028
local terms energy: -147.764526
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -29.195
flat angles C4'-P-C4' energy: -28.681
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -42.599
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -556.860562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.860562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.075809 (E_RNA)
where:
Base-Base interactions energy: -403.211
where: short stacking energy: -156.300
Base-Backbone interact. energy: -0.003
local terms energy: -153.860973
where:
bonds (distance) C4'-P energy: -26.810
bonds (distance) P-C4' energy: -26.509
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -48.689
Dist. restrs. and SS energy: 0.215 (S_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: 290
Temperature: 1.150000
Total energy: -561.343138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.343138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.497479 (E_RNA)
where:
Base-Base interactions energy: -408.958
where: short stacking energy: -162.949
Base-Backbone interact. energy: -0.003
local terms energy: -152.536405
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -30.666
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -50.010
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: 7, replica: 6
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -545.226936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.226936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.606956 (E_RNA)
where:
Base-Base interactions energy: -405.266
where: short stacking energy: -160.634
Base-Backbone interact. energy: -0.001
local terms energy: -140.340227
where:
bonds (distance) C4'-P energy: -20.912
bonds (distance) P-C4' energy: -25.017
flat angles C4'-P-C4' energy: -24.225
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -44.881
Dist. restrs. and SS energy: 0.380 (S_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: 290
Temperature: 1.250000
Total energy: -536.931360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.931360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.072641 (E_RNA)
where:
Base-Base interactions energy: -398.515
where: short stacking energy: -150.381
Base-Backbone interact. energy: -0.461
local terms energy: -138.096538
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -17.391
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -16.426
tors. eta vs tors. theta energy: -45.030
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -528.408990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.408990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.110513 (E_RNA)
where:
Base-Base interactions energy: -381.639
where: short stacking energy: -154.756
Base-Backbone interact. energy: -0.592
local terms energy: -148.421523
where:
bonds (distance) C4'-P energy: -14.368
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -48.769
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -504.334177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.334177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.566177 (E_RNA)
where:
Base-Base interactions energy: -374.781
where: short stacking energy: -138.516
Base-Backbone interact. energy: 0.649
local terms energy: -130.433522
where:
bonds (distance) C4'-P energy: -23.191
bonds (distance) P-C4' energy: -23.121
flat angles C4'-P-C4' energy: -23.976
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -40.559
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -587.408249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.408249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.922410 (E_RNA)
where:
Base-Base interactions energy: -422.138
where: short stacking energy: -166.577
Base-Backbone interact. energy: -0.001
local terms energy: -165.782624
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -27.801
tors. eta vs tors. theta energy: -49.943
Dist. restrs. and SS energy: 0.514 (S_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: 291
Temperature: 0.950000
Total energy: -584.482586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.482586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.957601 (E_RNA)
where:
Base-Base interactions energy: -418.614
where: short stacking energy: -165.123
Base-Backbone interact. energy: -0.004
local terms energy: -166.339842
where:
bonds (distance) C4'-P energy: -31.572
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -23.914
tors. eta vs tors. theta energy: -48.759
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -574.546988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.546988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.715267 (E_RNA)
where:
Base-Base interactions energy: -415.022
where: short stacking energy: -164.712
Base-Backbone interact. energy: -0.239
local terms energy: -160.693634
where:
bonds (distance) C4'-P energy: -30.027
bonds (distance) P-C4' energy: -30.154
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -45.502
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -561.209955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.209955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.430311 (E_RNA)
where:
Base-Base interactions energy: -414.019
where: short stacking energy: -166.586
Base-Backbone interact. energy: -0.437
local terms energy: -146.973763
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -23.647
flat angles C4'-P-C4' energy: -27.559
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -47.340
Dist. restrs. and SS energy: 0.220 (S_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: 291
Temperature: 1.100000
Total energy: -563.462535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.462535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.156469 (E_RNA)
where:
Base-Base interactions energy: -408.136
where: short stacking energy: -165.501
Base-Backbone interact. energy: -0.002
local terms energy: -156.018756
where:
bonds (distance) C4'-P energy: -21.545
bonds (distance) P-C4' energy: -31.404
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -22.831
tors. eta vs tors. theta energy: -47.924
Dist. restrs. and SS energy: 0.694 (S_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: 291
Temperature: 1.150000
Total energy: -563.740678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.740678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.898541 (E_RNA)
where:
Base-Base interactions energy: -407.439
where: short stacking energy: -160.271
Base-Backbone interact. energy: -0.013
local terms energy: -156.446553
where:
bonds (distance) C4'-P energy: -21.901
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -34.651
flat angles P-C4'-P energy: -24.953
tors. eta vs tors. theta energy: -45.388
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -532.132428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.132428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.680916 (E_RNA)
where:
Base-Base interactions energy: -394.899
where: short stacking energy: -156.329
Base-Backbone interact. energy: -0.007
local terms energy: -137.774147
where:
bonds (distance) C4'-P energy: -25.997
bonds (distance) P-C4' energy: -21.246
flat angles C4'-P-C4' energy: -26.710
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -42.750
Dist. restrs. and SS energy: 0.548 (S_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: 291
Temperature: 1.250000
Total energy: -535.969793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.969793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.106871 (E_RNA)
where:
Base-Base interactions energy: -399.526
where: short stacking energy: -147.974
Base-Backbone interact. energy: -0.013
local terms energy: -136.567719
where:
bonds (distance) C4'-P energy: -19.048
bonds (distance) P-C4' energy: -26.075
flat angles C4'-P-C4' energy: -26.470
flat angles P-C4'-P energy: -22.781
tors. eta vs tors. theta energy: -42.194
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -541.857178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.857178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.387782 (E_RNA)
where:
Base-Base interactions energy: -395.905
where: short stacking energy: -157.630
Base-Backbone interact. energy: -0.001
local terms energy: -146.576417
where:
bonds (distance) C4'-P energy: -20.780
bonds (distance) P-C4' energy: -24.232
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -45.349
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -522.986231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.986231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.174115 (E_RNA)
where:
Base-Base interactions energy: -383.118
where: short stacking energy: -146.273
Base-Backbone interact. energy: -0.039
local terms energy: -140.016508
where:
bonds (distance) C4'-P energy: -31.142
bonds (distance) P-C4' energy: -14.608
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -21.519
tors. eta vs tors. theta energy: -43.780
Dist. restrs. and SS energy: 0.188 (S_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: 292
Temperature: 0.900000
Total energy: -585.490505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.490505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.563647 (E_RNA)
where:
Base-Base interactions energy: -422.504
where: short stacking energy: -162.086
Base-Backbone interact. energy: -0.090
local terms energy: -162.969599
where:
bonds (distance) C4'-P energy: -25.757
bonds (distance) P-C4' energy: -31.505
flat angles C4'-P-C4' energy: -33.259
flat angles P-C4'-P energy: -24.385
tors. eta vs tors. theta energy: -48.064
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: 2, replica: 5
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -575.522561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.522561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.983588 (E_RNA)
where:
Base-Base interactions energy: -414.859
where: short stacking energy: -163.948
Base-Backbone interact. energy: -0.005
local terms energy: -161.119261
where:
bonds (distance) C4'-P energy: -24.898
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -26.126
tors. eta vs tors. theta energy: -49.388
Dist. restrs. and SS energy: 0.461 (S_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: 292
Temperature: 1.000000
Total energy: -573.334012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.334012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.663812 (E_RNA)
where:
Base-Base interactions energy: -416.806
where: short stacking energy: -166.077
Base-Backbone interact. energy: -0.004
local terms energy: -156.854671
where:
bonds (distance) C4'-P energy: -29.059
bonds (distance) P-C4' energy: -23.532
flat angles C4'-P-C4' energy: -33.147
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -45.855
Dist. restrs. and SS energy: 0.330 (S_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: 292
Temperature: 1.050000
Total energy: -563.912668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.912668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.386416 (E_RNA)
where:
Base-Base interactions energy: -415.178
where: short stacking energy: -166.074
Base-Backbone interact. energy: -0.006
local terms energy: -149.202418
where:
bonds (distance) C4'-P energy: -12.243
bonds (distance) P-C4' energy: -30.789
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -48.054
Dist. restrs. and SS energy: 0.474 (S_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: 292
Temperature: 1.100000
Total energy: -565.488448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.488448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.688617 (E_RNA)
where:
Base-Base interactions energy: -414.713
where: short stacking energy: -153.619
Base-Backbone interact. energy: 2.656
local terms energy: -154.342747
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -29.930
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -558.820461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.820461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.981410 (E_RNA)
where:
Base-Base interactions energy: -406.316
where: short stacking energy: -157.965
Base-Backbone interact. energy: -0.034
local terms energy: -152.631862
where:
bonds (distance) C4'-P energy: -20.633
bonds (distance) P-C4' energy: -29.812
flat angles C4'-P-C4' energy: -33.121
flat angles P-C4'-P energy: -26.096
tors. eta vs tors. theta energy: -42.969
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: 7, replica: 6
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -550.304722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.304722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.013086 (E_RNA)
where:
Base-Base interactions energy: -404.889
where: short stacking energy: -166.230
Base-Backbone interact. energy: -0.008
local terms energy: -146.115844
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -30.005
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -46.182
Dist. restrs. and SS energy: 0.708 (S_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: 292
Temperature: 1.250000
Total energy: -520.773407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.773407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.314114 (E_RNA)
where:
Base-Base interactions energy: -381.747
where: short stacking energy: -150.136
Base-Backbone interact. energy: -0.122
local terms energy: -140.458118
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -25.274
flat angles C4'-P-C4' energy: -33.348
flat angles P-C4'-P energy: -21.583
tors. eta vs tors. theta energy: -40.598
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -533.188737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.188737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.352927 (E_RNA)
where:
Base-Base interactions energy: -395.694
where: short stacking energy: -155.824
Base-Backbone interact. energy: -0.016
local terms energy: -139.216853
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -16.708
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -45.253
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -506.890736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.890736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.092262 (E_RNA)
where:
Base-Base interactions energy: -369.586
where: short stacking energy: -141.838
Base-Backbone interact. energy: -0.160
local terms energy: -137.345857
where:
bonds (distance) C4'-P energy: -24.979
bonds (distance) P-C4' energy: -23.745
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -18.080
tors. eta vs tors. theta energy: -42.861
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -585.093168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.093168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.360103 (E_RNA)
where:
Base-Base interactions energy: -424.465
where: short stacking energy: -169.552
Base-Backbone interact. energy: -0.008
local terms energy: -160.887459
where:
bonds (distance) C4'-P energy: -23.344
bonds (distance) P-C4' energy: -32.386
flat angles C4'-P-C4' energy: -33.187
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -49.245
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -584.412224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.412224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.576925 (E_RNA)
where:
Base-Base interactions energy: -425.521
where: short stacking energy: -168.896
Base-Backbone interact. energy: -0.291
local terms energy: -159.901434
where:
bonds (distance) C4'-P energy: -28.073
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -33.146
flat angles P-C4'-P energy: -22.873
tors. eta vs tors. theta energy: -47.701
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -571.296816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.296816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.547649 (E_RNA)
where:
Base-Base interactions energy: -411.128
where: short stacking energy: -160.658
Base-Backbone interact. energy: -0.232
local terms energy: -160.187675
where:
bonds (distance) C4'-P energy: -28.872
bonds (distance) P-C4' energy: -28.140
flat angles C4'-P-C4' energy: -34.002
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -47.934
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -567.455108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.455108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.876137 (E_RNA)
where:
Base-Base interactions energy: -413.008
where: short stacking energy: -161.140
Base-Backbone interact. energy: -0.031
local terms energy: -154.837988
where:
bonds (distance) C4'-P energy: -18.442
bonds (distance) P-C4' energy: -32.263
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -47.724
Dist. restrs. and SS energy: 0.421 (S_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: 293
Temperature: 1.100000
Total energy: -564.364754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.364754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.745132 (E_RNA)
where:
Base-Base interactions energy: -405.979
where: short stacking energy: -156.393
Base-Backbone interact. energy: -0.136
local terms energy: -158.630387
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -31.605
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -47.665
Dist. restrs. and SS energy: 0.380 (S_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: 293
Temperature: 1.150000
Total energy: -559.120012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.120012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.277949 (E_RNA)
where:
Base-Base interactions energy: -406.281
where: short stacking energy: -171.039
Base-Backbone interact. energy: -0.999
local terms energy: -151.998681
where:
bonds (distance) C4'-P energy: -23.733
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -49.222
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -547.142762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.142762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.625313 (E_RNA)
where:
Base-Base interactions energy: -394.151
where: short stacking energy: -153.249
Base-Backbone interact. energy: -0.003
local terms energy: -153.471241
where:
bonds (distance) C4'-P energy: -30.919
bonds (distance) P-C4' energy: -22.256
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -45.616
Dist. restrs. and SS energy: 0.483 (S_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: 293
Temperature: 1.250000
Total energy: -538.027459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.027459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.693470 (E_RNA)
where:
Base-Base interactions energy: -389.765
where: short stacking energy: -149.578
Base-Backbone interact. energy: -0.084
local terms energy: -148.844271
where:
bonds (distance) C4'-P energy: -17.182
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -25.037
tors. eta vs tors. theta energy: -43.705
Dist. restrs. and SS energy: 0.666 (S_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: 293
Temperature: 1.300000
Total energy: -533.721572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.721572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.025735 (E_RNA)
where:
Base-Base interactions energy: -388.310
where: short stacking energy: -151.187
Base-Backbone interact. energy: -0.453
local terms energy: -145.262067
where:
bonds (distance) C4'-P energy: -24.620
bonds (distance) P-C4' energy: -24.952
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -44.304
Dist. restrs. and SS energy: 0.304 (S_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: 293
Temperature: 1.350000
Total energy: -516.550772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.550772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.133209 (E_RNA)
where:
Base-Base interactions energy: -378.691
where: short stacking energy: -148.476
Base-Backbone interact. energy: -0.125
local terms energy: -138.317503
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -25.938
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -44.187
Dist. restrs. and SS energy: 0.582 (S_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: 294
Temperature: 0.900000
Total energy: -591.398244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.398244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.476110 (E_RNA)
where:
Base-Base interactions energy: -424.227
where: short stacking energy: -171.268
Base-Backbone interact. energy: -0.004
local terms energy: -167.255809
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -28.573
tors. eta vs tors. theta energy: -48.738
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -588.350258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.350258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.430051 (E_RNA)
where:
Base-Base interactions energy: -421.762
where: short stacking energy: -163.047
Base-Backbone interact. energy: -0.005
local terms energy: -166.663101
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -30.369
flat angles C4'-P-C4' energy: -36.710
flat angles P-C4'-P energy: -26.126
tors. eta vs tors. theta energy: -47.838
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -577.867540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.867540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.217192 (E_RNA)
where:
Base-Base interactions energy: -417.659
where: short stacking energy: -166.890
Base-Backbone interact. energy: -0.002
local terms energy: -160.556700
where:
bonds (distance) C4'-P energy: -26.720
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -31.371
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 0.350 (S_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: 294
Temperature: 1.050000
Total energy: -572.955548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.955548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.448801 (E_RNA)
where:
Base-Base interactions energy: -412.528
where: short stacking energy: -172.408
Base-Backbone interact. energy: -0.001
local terms energy: -160.919013
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -24.091
flat angles C4'-P-C4' energy: -35.067
flat angles P-C4'-P energy: -24.499
tors. eta vs tors. theta energy: -50.696
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -572.485035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.485035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.582992 (E_RNA)
where:
Base-Base interactions energy: -427.763
where: short stacking energy: -169.673
Base-Backbone interact. energy: -0.242
local terms energy: -144.889589
where:
bonds (distance) C4'-P energy: -20.750
bonds (distance) P-C4' energy: -22.584
flat angles C4'-P-C4' energy: -31.964
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -46.694
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -538.344821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.344821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.682959 (E_RNA)
where:
Base-Base interactions energy: -407.250
where: short stacking energy: -161.086
Base-Backbone interact. energy: -0.249
local terms energy: -131.184544
where:
bonds (distance) C4'-P energy: -14.184
bonds (distance) P-C4' energy: -17.096
flat angles C4'-P-C4' energy: -30.762
flat angles P-C4'-P energy: -20.848
tors. eta vs tors. theta energy: -48.294
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -543.185762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.185762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.649158 (E_RNA)
where:
Base-Base interactions energy: -395.254
where: short stacking energy: -150.422
Base-Backbone interact. energy: -0.437
local terms energy: -147.958895
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -46.859
Dist. restrs. and SS energy: 0.463 (S_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: 294
Temperature: 1.250000
Total energy: -542.262171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.262171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.106295 (E_RNA)
where:
Base-Base interactions energy: -398.387
where: short stacking energy: -156.413
Base-Backbone interact. energy: -0.036
local terms energy: -144.683439
where:
bonds (distance) C4'-P energy: -20.128
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -28.742
flat angles P-C4'-P energy: -18.981
tors. eta vs tors. theta energy: -46.622
Dist. restrs. and SS energy: 0.844 (S_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: 294
Temperature: 1.300000
Total energy: -515.063747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.063747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.166587 (E_RNA)
where:
Base-Base interactions energy: -391.362
where: short stacking energy: -146.913
Base-Backbone interact. energy: -0.183
local terms energy: -123.621258
where:
bonds (distance) C4'-P energy: -16.657
bonds (distance) P-C4' energy: -21.330
flat angles C4'-P-C4' energy: -27.277
flat angles P-C4'-P energy: -17.058
tors. eta vs tors. theta energy: -41.298
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: 10, replica: 3
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -520.356775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.356775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.365697 (E_RNA)
where:
Base-Base interactions energy: -400.062
where: short stacking energy: -163.334
Base-Backbone interact. energy: -0.197
local terms energy: -121.106581
where:
bonds (distance) C4'-P energy: -19.676
bonds (distance) P-C4' energy: -18.006
flat angles C4'-P-C4' energy: -26.561
flat angles P-C4'-P energy: -13.159
tors. eta vs tors. theta energy: -43.704
Dist. restrs. and SS energy: 1.009 (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: 4
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -589.153126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.153126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.249602 (E_RNA)
where:
Base-Base interactions energy: -427.168
where: short stacking energy: -168.149
Base-Backbone interact. energy: 0.962
local terms energy: -163.294528
where:
bonds (distance) C4'-P energy: -21.548
bonds (distance) P-C4' energy: -34.301
flat angles C4'-P-C4' energy: -34.302
flat angles P-C4'-P energy: -23.782
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -577.666624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.666624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.162485 (E_RNA)
where:
Base-Base interactions energy: -419.825
where: short stacking energy: -166.029
Base-Backbone interact. energy: -0.241
local terms energy: -158.096790
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -47.508
Dist. restrs. and SS energy: 0.496 (S_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: 295
Temperature: 1.000000
Total energy: -578.088767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.088767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.256626 (E_RNA)
where:
Base-Base interactions energy: -420.767
where: short stacking energy: -165.968
Base-Backbone interact. energy: -0.000
local terms energy: -157.489441
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -27.575
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -49.707
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -576.535218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.535218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.860414 (E_RNA)
where:
Base-Base interactions energy: -414.309
where: short stacking energy: -162.647
Base-Backbone interact. energy: -0.239
local terms energy: -162.312388
where:
bonds (distance) C4'-P energy: -27.392
bonds (distance) P-C4' energy: -28.297
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -27.361
tors. eta vs tors. theta energy: -45.527
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -560.783670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.783670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.957895 (E_RNA)
where:
Base-Base interactions energy: -406.638
where: short stacking energy: -157.435
Base-Backbone interact. energy: -0.006
local terms energy: -154.314390
where:
bonds (distance) C4'-P energy: -21.970
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -31.952
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -49.246
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: 6, replica: 8
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -545.145875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.145875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.717726 (E_RNA)
where:
Base-Base interactions energy: -411.245
where: short stacking energy: -162.095
Base-Backbone interact. energy: -0.158
local terms energy: -135.126795
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -19.847
flat angles C4'-P-C4' energy: -26.619
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -45.898
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -527.657584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.657584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.704478 (E_RNA)
where:
Base-Base interactions energy: -390.201
where: short stacking energy: -144.211
Base-Backbone interact. energy: -0.213
local terms energy: -139.459008
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -19.558
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -42.060
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -526.261534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.261534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.617879 (E_RNA)
where:
Base-Base interactions energy: -399.646
where: short stacking energy: -147.475
Base-Backbone interact. energy: -0.002
local terms energy: -126.970692
where:
bonds (distance) C4'-P energy: -18.290
bonds (distance) P-C4' energy: -20.952
flat angles C4'-P-C4' energy: -26.669
flat angles P-C4'-P energy: -20.228
tors. eta vs tors. theta energy: -40.831
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -517.756739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.756739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.487779 (E_RNA)
where:
Base-Base interactions energy: -379.412
where: short stacking energy: -141.804
Base-Backbone interact. energy: -0.102
local terms energy: -138.973470
where:
bonds (distance) C4'-P energy: -23.523
bonds (distance) P-C4' energy: -24.712
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -18.218
tors. eta vs tors. theta energy: -42.082
Dist. restrs. and SS energy: 0.731 (S_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: 295
Temperature: 1.350000
Total energy: -515.919018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.919018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.145269 (E_RNA)
where:
Base-Base interactions energy: -384.533
where: short stacking energy: -144.115
Base-Backbone interact. energy: -0.451
local terms energy: -131.476766
where:
bonds (distance) C4'-P energy: -25.327
bonds (distance) P-C4' energy: -23.322
flat angles C4'-P-C4' energy: -20.201
flat angles P-C4'-P energy: -20.329
tors. eta vs tors. theta energy: -42.298
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -593.104607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.104607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.529115 (E_RNA)
where:
Base-Base interactions energy: -433.312
where: short stacking energy: -174.639
Base-Backbone interact. energy: -0.157
local terms energy: -160.126879
where:
bonds (distance) C4'-P energy: -24.089
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -25.781
tors. eta vs tors. theta energy: -48.562
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -587.797462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.797462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.805659 (E_RNA)
where:
Base-Base interactions energy: -421.033
where: short stacking energy: -170.714
Base-Backbone interact. energy: -0.002
local terms energy: -167.556334
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -35.588
flat angles P-C4'-P energy: -29.223
tors. eta vs tors. theta energy: -51.367
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -570.636360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.636360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.069567 (E_RNA)
where:
Base-Base interactions energy: -415.861
where: short stacking energy: -165.575
Base-Backbone interact. energy: -0.106
local terms energy: -155.102645
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -34.224
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -45.210
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -567.021777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.021777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.397916 (E_RNA)
where:
Base-Base interactions energy: -412.349
where: short stacking energy: -160.577
Base-Backbone interact. energy: -0.009
local terms energy: -155.039475
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.376 (S_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: 296
Temperature: 1.100000
Total energy: -553.371879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.371879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.649244 (E_RNA)
where:
Base-Base interactions energy: -404.043
where: short stacking energy: -155.409
Base-Backbone interact. energy: 0.458
local terms energy: -151.498836
where:
bonds (distance) C4'-P energy: -30.744
bonds (distance) P-C4' energy: -21.429
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -45.603
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -555.374371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.374371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.661606 (E_RNA)
where:
Base-Base interactions energy: -410.300
where: short stacking energy: -160.858
Base-Backbone interact. energy: 0.157
local terms energy: -145.518673
where:
bonds (distance) C4'-P energy: -24.385
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -27.208
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -46.304
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -531.893695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.893695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.085455 (E_RNA)
where:
Base-Base interactions energy: -387.692
where: short stacking energy: -149.835
Base-Backbone interact. energy: -0.001
local terms energy: -144.392453
where:
bonds (distance) C4'-P energy: -20.237
bonds (distance) P-C4' energy: -29.693
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -43.835
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -520.198219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.198219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.377607 (E_RNA)
where:
Base-Base interactions energy: -386.596
where: short stacking energy: -148.111
Base-Backbone interact. energy: -0.039
local terms energy: -133.742883
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -22.127
flat angles C4'-P-C4' energy: -25.613
flat angles P-C4'-P energy: -17.960
tors. eta vs tors. theta energy: -41.120
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -527.687594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.687594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.050442 (E_RNA)
where:
Base-Base interactions energy: -390.671
where: short stacking energy: -154.853
Base-Backbone interact. energy: -0.002
local terms energy: -137.377795
where:
bonds (distance) C4'-P energy: -19.432
bonds (distance) P-C4' energy: -21.707
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -17.458
tors. eta vs tors. theta energy: -46.613
Dist. restrs. and SS energy: 0.363 (S_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: 296
Temperature: 1.350000
Total energy: -514.571717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.571717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.318654 (E_RNA)
where:
Base-Base interactions energy: -389.071
where: short stacking energy: -144.718
Base-Backbone interact. energy: -0.001
local terms energy: -126.246031
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -17.687
flat angles C4'-P-C4' energy: -27.136
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -42.019
Dist. restrs. and SS energy: 0.747 (S_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: 297
Temperature: 0.900000
Total energy: -591.454648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.454648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.796827 (E_RNA)
where:
Base-Base interactions energy: -432.269
where: short stacking energy: -170.694
Base-Backbone interact. energy: -0.490
local terms energy: -159.037994
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -45.209
Dist. restrs. and SS energy: 0.342 (S_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: 297
Temperature: 0.950000
Total energy: -582.866519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.866519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.130680 (E_RNA)
where:
Base-Base interactions energy: -420.087
where: short stacking energy: -169.959
Base-Backbone interact. energy: -0.002
local terms energy: -163.041759
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -27.290
flat angles C4'-P-C4' energy: -35.154
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -51.636
Dist. restrs. and SS energy: 0.264 (S_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: 297
Temperature: 1.000000
Total energy: -574.364754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.364754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.679869 (E_RNA)
where:
Base-Base interactions energy: -414.413
where: short stacking energy: -161.397
Base-Backbone interact. energy: -0.004
local terms energy: -160.263162
where:
bonds (distance) C4'-P energy: -29.585
bonds (distance) P-C4' energy: -25.085
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -48.107
Dist. restrs. and SS energy: 0.315 (S_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: 297
Temperature: 1.050000
Total energy: -565.813138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.813138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.153506 (E_RNA)
where:
Base-Base interactions energy: -409.314
where: short stacking energy: -163.209
Base-Backbone interact. energy: -0.280
local terms energy: -156.566738
where:
bonds (distance) C4'-P energy: -29.168
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -27.051
flat angles P-C4'-P energy: -23.710
tors. eta vs tors. theta energy: -47.242
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -551.255096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.255096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.783477 (E_RNA)
where:
Base-Base interactions energy: -401.412
where: short stacking energy: -157.435
Base-Backbone interact. energy: -0.138
local terms energy: -150.233724
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -28.297
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -44.555
Dist. restrs. and SS energy: 0.528 (S_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: 297
Temperature: 1.150000
Total energy: -547.270286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.270286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.007046 (E_RNA)
where:
Base-Base interactions energy: -412.945
where: short stacking energy: -165.757
Base-Backbone interact. energy: -0.075
local terms energy: -134.987469
where:
bonds (distance) C4'-P energy: -17.415
bonds (distance) P-C4' energy: -27.631
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -16.895
tors. eta vs tors. theta energy: -47.766
Dist. restrs. and SS energy: 0.737 (S_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: 297
Temperature: 1.200000
Total energy: -543.907380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.907380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.125663 (E_RNA)
where:
Base-Base interactions energy: -399.141
where: short stacking energy: -153.628
Base-Backbone interact. energy: 0.134
local terms energy: -145.798282
where:
bonds (distance) C4'-P energy: -21.047
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -47.585
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -526.127124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.127124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.312347 (E_RNA)
where:
Base-Base interactions energy: -394.054
where: short stacking energy: -149.543
Base-Backbone interact. energy: -0.259
local terms energy: -131.999839
where:
bonds (distance) C4'-P energy: -17.971
bonds (distance) P-C4' energy: -20.706
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -19.931
tors. eta vs tors. theta energy: -41.283
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -529.343933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.343933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.325400 (E_RNA)
where:
Base-Base interactions energy: -394.486
where: short stacking energy: -154.712
Base-Backbone interact. energy: -0.131
local terms energy: -135.708207
where:
bonds (distance) C4'-P energy: -21.564
bonds (distance) P-C4' energy: -20.375
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -43.861
Dist. restrs. and SS energy: 0.981 (S_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: 297
Temperature: 1.350000
Total energy: -523.254329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.254329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.394613 (E_RNA)
where:
Base-Base interactions energy: -394.400
where: short stacking energy: -150.628
Base-Backbone interact. energy: -0.346
local terms energy: -128.648668
where:
bonds (distance) C4'-P energy: -18.588
bonds (distance) P-C4' energy: -14.998
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -40.533
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: 1, replica: 7
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -593.397249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.397249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.557268 (E_RNA)
where:
Base-Base interactions energy: -422.911
where: short stacking energy: -164.900
Base-Backbone interact. energy: -0.004
local terms energy: -170.642757
where:
bonds (distance) C4'-P energy: -31.655
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -29.067
tors. eta vs tors. theta energy: -48.994
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: 2, replica: 6
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -587.550403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.550403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.950237 (E_RNA)
where:
Base-Base interactions energy: -421.764
where: short stacking energy: -164.017
Base-Backbone interact. energy: -0.241
local terms energy: -165.975063
where:
bonds (distance) C4'-P energy: -26.449
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -36.783
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -48.851
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -571.827738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.827738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.189047 (E_RNA)
where:
Base-Base interactions energy: -414.842
where: short stacking energy: -170.980
Base-Backbone interact. energy: -0.001
local terms energy: -157.346037
where:
bonds (distance) C4'-P energy: -22.543
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -49.380
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -565.851869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.851869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.984998 (E_RNA)
where:
Base-Base interactions energy: -415.032
where: short stacking energy: -167.540
Base-Backbone interact. energy: -0.025
local terms energy: -150.927912
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -23.947
flat angles C4'-P-C4' energy: -30.385
flat angles P-C4'-P energy: -22.923
tors. eta vs tors. theta energy: -48.568
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: 5, replica: 10
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -547.070424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.343532 (E_RNA)
where:
Base-Base interactions energy: -405.157
where: short stacking energy: -160.019
Base-Backbone interact. energy: -0.119
local terms energy: -142.067258
where:
bonds (distance) C4'-P energy: -15.864
bonds (distance) P-C4' energy: -28.827
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -43.455
Dist. restrs. and SS energy: 0.273 (S_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: 298
Temperature: 1.150000
Total energy: -559.827114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.827114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.070194 (E_RNA)
where:
Base-Base interactions energy: -413.821
where: short stacking energy: -166.768
Base-Backbone interact. energy: -0.156
local terms energy: -146.260248
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -19.572
flat angles C4'-P-C4' energy: -34.412
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -46.156
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -547.301913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.301913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.451926 (E_RNA)
where:
Base-Base interactions energy: -399.235
where: short stacking energy: -154.691
Base-Backbone interact. energy: -0.046
local terms energy: -148.170473
where:
bonds (distance) C4'-P energy: -23.604
bonds (distance) P-C4' energy: -26.756
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -45.135
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -536.197042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.197042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.543857 (E_RNA)
where:
Base-Base interactions energy: -384.364
where: short stacking energy: -151.287
Base-Backbone interact. energy: -0.010
local terms energy: -152.169528
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -32.809
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -22.304
tors. eta vs tors. theta energy: -45.073
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -527.179455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.179455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.637773 (E_RNA)
where:
Base-Base interactions energy: -390.167
where: short stacking energy: -145.776
Base-Backbone interact. energy: -0.418
local terms energy: -137.052731
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -14.549
tors. eta vs tors. theta energy: -42.471
Dist. restrs. and SS energy: 0.458 (S_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: 298
Temperature: 1.350000
Total energy: -522.748776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.748776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.004036 (E_RNA)
where:
Base-Base interactions energy: -389.684
where: short stacking energy: -149.976
Base-Backbone interact. energy: -0.068
local terms energy: -133.251511
where:
bonds (distance) C4'-P energy: -20.806
bonds (distance) P-C4' energy: -22.971
flat angles C4'-P-C4' energy: -27.137
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -41.167
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: 1, replica: 7
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -585.767072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.767072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.016349 (E_RNA)
where:
Base-Base interactions energy: -424.674
where: short stacking energy: -167.866
Base-Backbone interact. energy: -0.283
local terms energy: -161.059904
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -24.141
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -49.838
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -588.370049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.370049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.498891 (E_RNA)
where:
Base-Base interactions energy: -419.313
where: short stacking energy: -167.527
Base-Backbone interact. energy: -0.002
local terms energy: -169.885294
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -31.523
flat angles C4'-P-C4' energy: -34.148
flat angles P-C4'-P energy: -26.371
tors. eta vs tors. theta energy: -50.237
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -573.576712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.576712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.856278 (E_RNA)
where:
Base-Base interactions energy: -414.875
where: short stacking energy: -163.814
Base-Backbone interact. energy: -0.009
local terms energy: -158.971565
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -27.726
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -24.438
tors. eta vs tors. theta energy: -45.431
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -548.160588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.160588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.283633 (E_RNA)
where:
Base-Base interactions energy: -399.183
where: short stacking energy: -152.586
Base-Backbone interact. energy: -0.166
local terms energy: -148.934830
where:
bonds (distance) C4'-P energy: -27.464
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -19.141
tors. eta vs tors. theta energy: -44.074
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: 5, replica: 5
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -561.710595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.710595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.846605 (E_RNA)
where:
Base-Base interactions energy: -414.019
where: short stacking energy: -165.547
Base-Backbone interact. energy: -0.009
local terms energy: -148.025442
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -19.997
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -26.128
tors. eta vs tors. theta energy: -49.229
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -548.773530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.773530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.555394 (E_RNA)
where:
Base-Base interactions energy: -403.420
where: short stacking energy: -159.377
Base-Backbone interact. energy: -0.620
local terms energy: -145.778860
where:
bonds (distance) C4'-P energy: -22.008
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -17.511
tors. eta vs tors. theta energy: -49.343
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -540.105183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.105183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.192405 (E_RNA)
where:
Base-Base interactions energy: -400.566
where: short stacking energy: -156.172
Base-Backbone interact. energy: 1.065
local terms energy: -141.189001
where:
bonds (distance) C4'-P energy: -20.701
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -26.287
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -45.327
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -526.923966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.923966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.314506 (E_RNA)
where:
Base-Base interactions energy: -404.810
where: short stacking energy: -155.058
Base-Backbone interact. energy: -0.013
local terms energy: -122.973321
where:
bonds (distance) C4'-P energy: -14.886
bonds (distance) P-C4' energy: -18.592
flat angles C4'-P-C4' energy: -24.385
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -40.829
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -519.147713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.147713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.524923 (E_RNA)
where:
Base-Base interactions energy: -383.469
where: short stacking energy: -141.252
Base-Backbone interact. energy: -0.016
local terms energy: -137.134526
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -24.623
flat angles C4'-P-C4' energy: -29.646
flat angles P-C4'-P energy: -16.760
tors. eta vs tors. theta energy: -40.272
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -512.710358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.710358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.990181 (E_RNA)
where:
Base-Base interactions energy: -386.287
where: short stacking energy: -154.577
Base-Backbone interact. energy: -0.001
local terms energy: -126.701580
where:
bonds (distance) C4'-P energy: -8.371
bonds (distance) P-C4' energy: -18.715
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -46.277
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -585.249202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.249202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.310226 (E_RNA)
where:
Base-Base interactions energy: -424.988
where: short stacking energy: -169.419
Base-Backbone interact. energy: -0.013
local terms energy: -161.423540
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -29.990
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -47.126
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -587.698575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.698575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.799947 (E_RNA)
where:
Base-Base interactions energy: -424.865
where: short stacking energy: -169.591
Base-Backbone interact. energy: -0.574
local terms energy: -162.908470
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -31.792
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -26.710
tors. eta vs tors. theta energy: -49.087
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -565.793997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.793997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.066262 (E_RNA)
where:
Base-Base interactions energy: -420.075
where: short stacking energy: -166.425
Base-Backbone interact. energy: -0.002
local terms energy: -145.988761
where:
bonds (distance) C4'-P energy: -23.070
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -27.531
flat angles P-C4'-P energy: -18.680
tors. eta vs tors. theta energy: -46.100
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -572.198660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.198660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.353507 (E_RNA)
where:
Base-Base interactions energy: -410.174
where: short stacking energy: -159.582
Base-Backbone interact. energy: -0.289
local terms energy: -161.890183
where:
bonds (distance) C4'-P energy: -27.270
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -48.645
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: 5, replica: 3
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -556.717494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.717494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.900900 (E_RNA)
where:
Base-Base interactions energy: -409.175
where: short stacking energy: -161.008
Base-Backbone interact. energy: -0.128
local terms energy: -147.597517
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -25.490
flat angles C4'-P-C4' energy: -27.277
flat angles P-C4'-P energy: -19.962
tors. eta vs tors. theta energy: -49.516
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -564.356175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.356175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.599900 (E_RNA)
where:
Base-Base interactions energy: -418.222
where: short stacking energy: -160.351
Base-Backbone interact. energy: -0.002
local terms energy: -146.375529
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -46.103
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -535.386918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.386918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.568965 (E_RNA)
where:
Base-Base interactions energy: -393.697
where: short stacking energy: -149.156
Base-Backbone interact. energy: 0.654
local terms energy: -142.525450
where:
bonds (distance) C4'-P energy: -24.960
bonds (distance) P-C4' energy: -25.258
flat angles C4'-P-C4' energy: -32.077
flat angles P-C4'-P energy: -15.869
tors. eta vs tors. theta energy: -44.360
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -532.820753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.820753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.968779 (E_RNA)
where:
Base-Base interactions energy: -393.720
where: short stacking energy: -147.123
Base-Backbone interact. energy: -0.123
local terms energy: -139.125908
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -24.335
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -43.735
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -521.231053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.231053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.058350 (E_RNA)
where:
Base-Base interactions energy: -397.152
where: short stacking energy: -153.573
Base-Backbone interact. energy: 2.361
local terms energy: -128.790834
where:
bonds (distance) C4'-P energy: -23.151
bonds (distance) P-C4' energy: -22.687
flat angles C4'-P-C4' energy: -24.116
flat angles P-C4'-P energy: -14.944
tors. eta vs tors. theta energy: -43.893
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -498.666605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.666605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.522486 (E_RNA)
where:
Base-Base interactions energy: -374.057
where: short stacking energy: -144.792
Base-Backbone interact. energy: -0.301
local terms energy: -125.164691
where:
bonds (distance) C4'-P energy: -21.814
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -15.825
tors. eta vs tors. theta energy: -40.631
Dist. restrs. and SS energy: 0.856 (S_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: 301
Temperature: 0.900000
Total energy: -590.988342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.988342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.252957 (E_RNA)
where:
Base-Base interactions energy: -424.841
where: short stacking energy: -169.498
Base-Backbone interact. energy: -0.028
local terms energy: -167.156777
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -33.105
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -25.169
tors. eta vs tors. theta energy: -48.281
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -567.600478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.600478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.758539 (E_RNA)
where:
Base-Base interactions energy: -411.295
where: short stacking energy: -164.799
Base-Backbone interact. energy: -1.015
local terms energy: -155.449248
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -30.678
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -43.501
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: 3, replica: 7
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -574.763286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.763286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.941590 (E_RNA)
where:
Base-Base interactions energy: -407.118
where: short stacking energy: -163.431
Base-Backbone interact. energy: -0.023
local terms energy: -168.881260
where:
bonds (distance) C4'-P energy: -27.854
bonds (distance) P-C4' energy: -30.547
flat angles C4'-P-C4' energy: -36.604
flat angles P-C4'-P energy: -24.631
tors. eta vs tors. theta energy: -49.245
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -565.632569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.632569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.903108 (E_RNA)
where:
Base-Base interactions energy: -416.191
where: short stacking energy: -159.908
Base-Backbone interact. energy: -0.014
local terms energy: -149.698513
where:
bonds (distance) C4'-P energy: -30.366
bonds (distance) P-C4' energy: -21.511
flat angles C4'-P-C4' energy: -27.187
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -46.881
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: 5, replica: 4
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -556.622666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.622666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.021853 (E_RNA)
where:
Base-Base interactions energy: -413.949
where: short stacking energy: -163.126
Base-Backbone interact. energy: -0.293
local terms energy: -142.780204
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -21.051
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -48.788
Dist. restrs. and SS energy: 0.399 (S_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: 301
Temperature: 1.150000
Total energy: -550.168426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.168426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.529729 (E_RNA)
where:
Base-Base interactions energy: -408.598
where: short stacking energy: -154.228
Base-Backbone interact. energy: -0.014
local terms energy: -142.596920
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -21.556
flat angles C4'-P-C4' energy: -27.784
flat angles P-C4'-P energy: -19.144
tors. eta vs tors. theta energy: -49.266
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -528.946140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.946140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.477135 (E_RNA)
where:
Base-Base interactions energy: -381.751
where: short stacking energy: -147.103
Base-Backbone interact. energy: -0.007
local terms energy: -148.333174
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -33.289
flat angles C4'-P-C4' energy: -27.634
flat angles P-C4'-P energy: -17.251
tors. eta vs tors. theta energy: -43.349
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -530.087416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.087416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.337111 (E_RNA)
where:
Base-Base interactions energy: -393.831
where: short stacking energy: -157.027
Base-Backbone interact. energy: -0.044
local terms energy: -138.955664
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -25.602
flat angles C4'-P-C4' energy: -23.964
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -46.018
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -526.413258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.413258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.241687 (E_RNA)
where:
Base-Base interactions energy: -389.640
where: short stacking energy: -150.747
Base-Backbone interact. energy: -0.022
local terms energy: -137.579850
where:
bonds (distance) C4'-P energy: -21.433
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -26.782
flat angles P-C4'-P energy: -15.856
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 0.828 (S_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: 301
Temperature: 1.350000
Total energy: -530.059844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.059844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.413450 (E_RNA)
where:
Base-Base interactions energy: -398.895
where: short stacking energy: -148.220
Base-Backbone interact. energy: -0.205
local terms energy: -131.313644
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -15.873
flat angles C4'-P-C4' energy: -31.452
flat angles P-C4'-P energy: -15.813
tors. eta vs tors. theta energy: -41.621
Dist. restrs. and SS energy: 0.354 (S_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: 302
Temperature: 0.900000
Total energy: -587.525533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.525533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.656661 (E_RNA)
where:
Base-Base interactions energy: -424.214
where: short stacking energy: -164.998
Base-Backbone interact. energy: -0.003
local terms energy: -163.987925
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -35.034
flat angles P-C4'-P energy: -25.199
tors. eta vs tors. theta energy: -47.422
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -579.290694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.290694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.707554 (E_RNA)
where:
Base-Base interactions energy: -428.501
where: short stacking energy: -161.282
Base-Backbone interact. energy: -0.325
local terms energy: -150.880982
where:
bonds (distance) C4'-P energy: -22.323
bonds (distance) P-C4' energy: -25.107
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -26.379
tors. eta vs tors. theta energy: -45.019
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -572.474372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.474372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.634512 (E_RNA)
where:
Base-Base interactions energy: -417.883
where: short stacking energy: -166.041
Base-Backbone interact. energy: -0.004
local terms energy: -154.747018
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -33.478
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -47.467
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: 7
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -572.290079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.290079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.467956 (E_RNA)
where:
Base-Base interactions energy: -413.636
where: short stacking energy: -166.140
Base-Backbone interact. energy: -0.164
local terms energy: -158.868539
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -23.421
flat angles C4'-P-C4' energy: -36.037
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -49.194
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -556.772822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.772822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.027358 (E_RNA)
where:
Base-Base interactions energy: -411.468
where: short stacking energy: -162.948
Base-Backbone interact. energy: -0.005
local terms energy: -145.589148
where:
bonds (distance) C4'-P energy: -23.124
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -49.353
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -549.242232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.242232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.385691 (E_RNA)
where:
Base-Base interactions energy: -402.473
where: short stacking energy: -160.388
Base-Backbone interact. energy: -0.081
local terms energy: -152.261612
where:
bonds (distance) C4'-P energy: -23.116
bonds (distance) P-C4' energy: -25.805
flat angles C4'-P-C4' energy: -27.862
flat angles P-C4'-P energy: -27.883
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.430 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -541.894810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.894810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.237264 (E_RNA)
where:
Base-Base interactions energy: -391.175
where: short stacking energy: -153.126
Base-Backbone interact. energy: -0.011
local terms energy: -151.051334
where:
bonds (distance) C4'-P energy: -31.616
bonds (distance) P-C4' energy: -19.134
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -21.555
tors. eta vs tors. theta energy: -45.799
Dist. restrs. and SS energy: 0.342 (S_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: 302
Temperature: 1.250000
Total energy: -526.946826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.946826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.177530 (E_RNA)
where:
Base-Base interactions energy: -389.865
where: short stacking energy: -149.023
Base-Backbone interact. energy: -0.001
local terms energy: -138.005237
where:
bonds (distance) C4'-P energy: -24.940
bonds (distance) P-C4' energy: -20.508
flat angles C4'-P-C4' energy: -27.239
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -44.353
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -531.369714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.369714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.500669 (E_RNA)
where:
Base-Base interactions energy: -383.215
where: short stacking energy: -142.374
Base-Backbone interact. energy: -0.195
local terms energy: -148.090898
where:
bonds (distance) C4'-P energy: -22.105
bonds (distance) P-C4' energy: -27.496
flat angles C4'-P-C4' energy: -30.446
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -43.903
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -513.352988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.352988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.539846 (E_RNA)
where:
Base-Base interactions energy: -388.752
where: short stacking energy: -153.110
Base-Backbone interact. energy: -0.004
local terms energy: -124.783433
where:
bonds (distance) C4'-P energy: -5.012
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -44.494
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -591.223978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.223978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.624788 (E_RNA)
where:
Base-Base interactions energy: -428.012
where: short stacking energy: -168.036
Base-Backbone interact. energy: -0.000
local terms energy: -164.104057
where:
bonds (distance) C4'-P energy: -27.177
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -33.513
flat angles P-C4'-P energy: -26.566
tors. eta vs tors. theta energy: -49.480
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -574.046841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.046841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.258724 (E_RNA)
where:
Base-Base interactions energy: -425.384
where: short stacking energy: -167.007
Base-Backbone interact. energy: -0.003
local terms energy: -148.871929
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -23.723
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -47.828
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -568.893036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.893036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.466456 (E_RNA)
where:
Base-Base interactions energy: -413.548
where: short stacking energy: -161.465
Base-Backbone interact. energy: -0.416
local terms energy: -155.502253
where:
bonds (distance) C4'-P energy: -28.686
bonds (distance) P-C4' energy: -27.557
flat angles C4'-P-C4' energy: -31.787
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -44.946
Dist. restrs. and SS energy: 0.573 (S_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: 303
Temperature: 1.050000
Total energy: -568.087441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.087441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.239357 (E_RNA)
where:
Base-Base interactions energy: -414.224
where: short stacking energy: -161.670
Base-Backbone interact. energy: -0.096
local terms energy: -154.099222
where:
bonds (distance) C4'-P energy: -23.059
bonds (distance) P-C4' energy: -26.750
flat angles C4'-P-C4' energy: -34.643
flat angles P-C4'-P energy: -22.780
tors. eta vs tors. theta energy: -46.867
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -556.383173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.383173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.583158 (E_RNA)
where:
Base-Base interactions energy: -405.610
where: short stacking energy: -164.484
Base-Backbone interact. energy: 1.776
local terms energy: -152.749512
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -28.902
flat angles P-C4'-P energy: -22.108
tors. eta vs tors. theta energy: -47.371
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: 6, replica: 5
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -554.012259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.012259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.057495 (E_RNA)
where:
Base-Base interactions energy: -402.846
where: short stacking energy: -149.673
Base-Backbone interact. energy: -0.002
local terms energy: -151.209124
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -25.008
flat angles C4'-P-C4' energy: -34.463
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -44.072
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -550.569781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.569781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.990556 (E_RNA)
where:
Base-Base interactions energy: -400.102
where: short stacking energy: -157.780
Base-Backbone interact. energy: -0.001
local terms energy: -150.888122
where:
bonds (distance) C4'-P energy: -26.860
bonds (distance) P-C4' energy: -29.155
flat angles C4'-P-C4' energy: -26.971
flat angles P-C4'-P energy: -19.971
tors. eta vs tors. theta energy: -47.931
Dist. restrs. and SS energy: 0.421 (S_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: 303
Temperature: 1.250000
Total energy: -527.150783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.150783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.440018 (E_RNA)
where:
Base-Base interactions energy: -379.310
where: short stacking energy: -149.594
Base-Backbone interact. energy: -0.241
local terms energy: -147.888679
where:
bonds (distance) C4'-P energy: -24.857
bonds (distance) P-C4' energy: -28.475
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -42.032
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -561.624869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.624869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.725481 (E_RNA)
where:
Base-Base interactions energy: -407.815
where: short stacking energy: -156.277
Base-Backbone interact. energy: -0.001
local terms energy: -153.909326
where:
bonds (distance) C4'-P energy: -32.490
bonds (distance) P-C4' energy: -25.340
flat angles C4'-P-C4' energy: -29.394
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -46.520
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: 2
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -521.165647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.165647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.536268 (E_RNA)
where:
Base-Base interactions energy: -379.261
where: short stacking energy: -149.904
Base-Backbone interact. energy: -0.005
local terms energy: -142.270473
where:
bonds (distance) C4'-P energy: -19.878
bonds (distance) P-C4' energy: -22.276
flat angles C4'-P-C4' energy: -29.083
flat angles P-C4'-P energy: -23.219
tors. eta vs tors. theta energy: -47.815
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: 1, replica: 6
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -596.610323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.610323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.873631 (E_RNA)
where:
Base-Base interactions energy: -427.301
where: short stacking energy: -165.365
Base-Backbone interact. energy: -0.014
local terms energy: -169.558469
where:
bonds (distance) C4'-P energy: -30.210
bonds (distance) P-C4' energy: -30.872
flat angles C4'-P-C4' energy: -32.088
flat angles P-C4'-P energy: -23.071
tors. eta vs tors. theta energy: -53.317
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: 2, replica: 10
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -574.973388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.973388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.212160 (E_RNA)
where:
Base-Base interactions energy: -422.437
where: short stacking energy: -165.253
Base-Backbone interact. energy: -0.012
local terms energy: -152.763343
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -24.171
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -48.375
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -563.665874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.665874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.100742 (E_RNA)
where:
Base-Base interactions energy: -415.936
where: short stacking energy: -161.121
Base-Backbone interact. energy: -0.003
local terms energy: -148.161978
where:
bonds (distance) C4'-P energy: -24.602
bonds (distance) P-C4' energy: -23.239
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -50.448
Dist. restrs. and SS energy: 0.435 (S_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: 304
Temperature: 1.050000
Total energy: -559.571105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.571105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.878193 (E_RNA)
where:
Base-Base interactions energy: -409.645
where: short stacking energy: -160.159
Base-Backbone interact. energy: -0.043
local terms energy: -150.189324
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -32.285
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -46.412
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -554.380300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.380300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.435600 (E_RNA)
where:
Base-Base interactions energy: -406.291
where: short stacking energy: -158.135
Base-Backbone interact. energy: -0.080
local terms energy: -148.064749
where:
bonds (distance) C4'-P energy: -22.615
bonds (distance) P-C4' energy: -26.110
flat angles C4'-P-C4' energy: -31.277
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -47.450
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: 5
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -534.288616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.288616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.852217 (E_RNA)
where:
Base-Base interactions energy: -405.336
where: short stacking energy: -158.381
Base-Backbone interact. energy: -0.021
local terms energy: -131.639183
where:
bonds (distance) C4'-P energy: -18.865
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -28.085
flat angles P-C4'-P energy: -16.091
tors. eta vs tors. theta energy: -43.440
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -548.634256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.634256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.130654 (E_RNA)
where:
Base-Base interactions energy: -402.193
where: short stacking energy: -160.042
Base-Backbone interact. energy: -0.519
local terms energy: -146.418699
where:
bonds (distance) C4'-P energy: -23.242
bonds (distance) P-C4' energy: -23.370
flat angles C4'-P-C4' energy: -32.169
flat angles P-C4'-P energy: -21.453
tors. eta vs tors. theta energy: -46.185
Dist. restrs. and SS energy: 0.496 (S_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: 304
Temperature: 1.250000
Total energy: -538.951177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.951177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.135196 (E_RNA)
where:
Base-Base interactions energy: -390.009
where: short stacking energy: -151.922
Base-Backbone interact. energy: -0.078
local terms energy: -152.955826
where:
bonds (distance) C4'-P energy: -28.028
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -27.697
flat angles P-C4'-P energy: -21.818
tors. eta vs tors. theta energy: -44.830
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.908 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -515.028352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.028352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.522702 (E_RNA)
where:
Base-Base interactions energy: -391.156
where: short stacking energy: -152.610
Base-Backbone interact. energy: -0.005
local terms energy: -124.361409
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -13.832
flat angles C4'-P-C4' energy: -26.704
flat angles P-C4'-P energy: -16.318
tors. eta vs tors. theta energy: -42.758
Dist. restrs. and SS energy: 0.494 (S_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: 304
Temperature: 1.350000
Total energy: -513.403259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.403259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.106173 (E_RNA)
where:
Base-Base interactions energy: -375.007
where: short stacking energy: -139.480
Base-Backbone interact. energy: 2.840
local terms energy: -141.939486
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -27.108
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -25.016
tors. eta vs tors. theta energy: -40.436
Dist. restrs. and SS energy: 0.703 (S_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: 305
Temperature: 0.900000
Total energy: -599.958306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.958306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.314663 (E_RNA)
where:
Base-Base interactions energy: -431.841
where: short stacking energy: -174.221
Base-Backbone interact. energy: -0.004
local terms energy: -168.469657
where:
bonds (distance) C4'-P energy: -28.123
bonds (distance) P-C4' energy: -26.900
flat angles C4'-P-C4' energy: -34.890
flat angles P-C4'-P energy: -26.878
tors. eta vs tors. theta energy: -51.679
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -577.920383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.920383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.010880 (E_RNA)
where:
Base-Base interactions energy: -423.143
where: short stacking energy: -167.990
Base-Backbone interact. energy: -0.053
local terms energy: -154.815298
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -45.162
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -560.500219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.500219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.930119 (E_RNA)
where:
Base-Base interactions energy: -408.721
where: short stacking energy: -160.344
Base-Backbone interact. energy: -0.868
local terms energy: -151.341124
where:
bonds (distance) C4'-P energy: -24.069
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -27.744
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -47.573
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -558.120911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.120911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.438291 (E_RNA)
where:
Base-Base interactions energy: -411.598
where: short stacking energy: -155.980
Base-Backbone interact. energy: -0.140
local terms energy: -146.873689
where:
bonds (distance) C4'-P energy: -22.282
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -45.213
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -546.379641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.379641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.481492 (E_RNA)
where:
Base-Base interactions energy: -407.731
where: short stacking energy: -158.890
Base-Backbone interact. energy: -0.012
local terms energy: -138.738033
where:
bonds (distance) C4'-P energy: -23.180
bonds (distance) P-C4' energy: -20.637
flat angles C4'-P-C4' energy: -32.677
flat angles P-C4'-P energy: -16.501
tors. eta vs tors. theta energy: -45.742
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -546.381722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.381722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.781711 (E_RNA)
where:
Base-Base interactions energy: -398.053
where: short stacking energy: -152.194
Base-Backbone interact. energy: 1.076
local terms energy: -150.128607
where:
bonds (distance) C4'-P energy: -27.188
bonds (distance) P-C4' energy: -29.851
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -42.523
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -528.234439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.234439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.540972 (E_RNA)
where:
Base-Base interactions energy: -388.230
where: short stacking energy: -154.301
Base-Backbone interact. energy: -0.340
local terms energy: -140.535672
where:
bonds (distance) C4'-P energy: -16.994
bonds (distance) P-C4' energy: -22.822
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -47.267
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -541.515692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.515692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.952372 (E_RNA)
where:
Base-Base interactions energy: -392.624
where: short stacking energy: -154.596
Base-Backbone interact. energy: -0.242
local terms energy: -149.086506
where:
bonds (distance) C4'-P energy: -24.762
bonds (distance) P-C4' energy: -23.638
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -48.662
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: 9, replica: 9
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -511.338271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.338271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.825730 (E_RNA)
where:
Base-Base interactions energy: -390.362
where: short stacking energy: -153.209
Base-Backbone interact. energy: -0.008
local terms energy: -121.456079
where:
bonds (distance) C4'-P energy: -15.615
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -20.227
flat angles P-C4'-P energy: -16.618
tors. eta vs tors. theta energy: -44.904
Dist. restrs. and SS energy: 0.487 (S_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: 305
Temperature: 1.350000
Total energy: -519.407903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.407903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.895396 (E_RNA)
where:
Base-Base interactions energy: -389.262
where: short stacking energy: -153.228
Base-Backbone interact. energy: -0.001
local terms energy: -130.632826
where:
bonds (distance) C4'-P energy: -13.881
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -31.462
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -40.953
Dist. restrs. and SS energy: 0.487 (S_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: 306
Temperature: 0.900000
Total energy: -588.788092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.788092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.836312 (E_RNA)
where:
Base-Base interactions energy: -429.244
where: short stacking energy: -171.325
Base-Backbone interact. energy: -0.001
local terms energy: -159.898569
where:
bonds (distance) C4'-P energy: -23.637
bonds (distance) P-C4' energy: -31.470
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -47.494
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -571.243457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.243457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.348034 (E_RNA)
where:
Base-Base interactions energy: -416.481
where: short stacking energy: -167.296
Base-Backbone interact. energy: -0.328
local terms energy: -154.539795
where:
bonds (distance) C4'-P energy: -30.172
bonds (distance) P-C4' energy: -22.444
flat angles C4'-P-C4' energy: -32.575
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -47.649
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -556.441515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.441515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.511230 (E_RNA)
where:
Base-Base interactions energy: -414.234
where: short stacking energy: -163.808
Base-Backbone interact. energy: -0.125
local terms energy: -142.152458
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -24.362
flat angles C4'-P-C4' energy: -27.827
flat angles P-C4'-P energy: -25.472
tors. eta vs tors. theta energy: -46.247
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -561.293190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.293190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.622783 (E_RNA)
where:
Base-Base interactions energy: -414.945
where: short stacking energy: -158.038
Base-Backbone interact. energy: -0.011
local terms energy: -147.011877
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -14.887
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -549.143981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.143981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.606197 (E_RNA)
where:
Base-Base interactions energy: -404.544
where: short stacking energy: -159.934
Base-Backbone interact. energy: -0.492
local terms energy: -144.570516
where:
bonds (distance) C4'-P energy: -22.780
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -28.734
flat angles P-C4'-P energy: -23.568
tors. eta vs tors. theta energy: -44.139
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -544.689905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.689905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.211815 (E_RNA)
where:
Base-Base interactions energy: -398.887
where: short stacking energy: -156.863
Base-Backbone interact. energy: -0.050
local terms energy: -146.275143
where:
bonds (distance) C4'-P energy: -20.750
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -32.828
flat angles P-C4'-P energy: -27.014
tors. eta vs tors. theta energy: -43.492
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -539.119790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.119790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.509368 (E_RNA)
where:
Base-Base interactions energy: -393.736
where: short stacking energy: -142.762
Base-Backbone interact. energy: -0.003
local terms energy: -145.770626
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -24.738
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -42.874
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -530.567560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.567560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.197186 (E_RNA)
where:
Base-Base interactions energy: -388.244
where: short stacking energy: -142.804
Base-Backbone interact. energy: -0.887
local terms energy: -142.065995
where:
bonds (distance) C4'-P energy: -21.493
bonds (distance) P-C4' energy: -29.355
flat angles C4'-P-C4' energy: -26.608
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -45.378
Dist. restrs. and SS energy: 0.630 (S_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: 306
Temperature: 1.300000
Total energy: -531.075984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.075984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.652123 (E_RNA)
where:
Base-Base interactions energy: -386.126
where: short stacking energy: -143.269
Base-Backbone interact. energy: -0.011
local terms energy: -145.515728
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -42.465
Dist. restrs. and SS energy: 0.576 (S_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: 306
Temperature: 1.350000
Total energy: -502.001253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.001253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.460322 (E_RNA)
where:
Base-Base interactions energy: -385.784
where: short stacking energy: -149.451
Base-Backbone interact. energy: 0.296
local terms energy: -116.971957
where:
bonds (distance) C4'-P energy: -23.904
bonds (distance) P-C4' energy: -16.854
flat angles C4'-P-C4' energy: -23.702
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -40.689
Dist. restrs. and SS energy: 0.459 (S_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: 307
Temperature: 0.900000
Total energy: -591.873192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.873192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.100991 (E_RNA)
where:
Base-Base interactions energy: -423.822
where: short stacking energy: -168.061
Base-Backbone interact. energy: -0.128
local terms energy: -168.162553
where:
bonds (distance) C4'-P energy: -31.476
bonds (distance) P-C4' energy: -30.385
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -25.576
tors. eta vs tors. theta energy: -49.185
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -584.508853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.508853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.825116 (E_RNA)
where:
Base-Base interactions energy: -418.712
where: short stacking energy: -171.090
Base-Backbone interact. energy: -0.758
local terms energy: -165.355393
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -33.647
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -48.502
Dist. restrs. and SS energy: 0.316 (S_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: 307
Temperature: 1.000000
Total energy: -579.560907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.560907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.770379 (E_RNA)
where:
Base-Base interactions energy: -418.619
where: short stacking energy: -164.548
Base-Backbone interact. energy: -0.814
local terms energy: -160.703543
where:
bonds (distance) C4'-P energy: -28.674
bonds (distance) P-C4' energy: -27.857
flat angles C4'-P-C4' energy: -34.555
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -46.458
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -564.807370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.807370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.375942 (E_RNA)
where:
Base-Base interactions energy: -413.326
where: short stacking energy: -167.627
Base-Backbone interact. energy: -0.001
local terms energy: -152.048846
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -48.672
Dist. restrs. and SS energy: 0.569 (S_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: 307
Temperature: 1.100000
Total energy: -555.549116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.549116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.053514 (E_RNA)
where:
Base-Base interactions energy: -404.088
where: short stacking energy: -163.363
Base-Backbone interact. energy: -0.414
local terms energy: -151.670168
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -26.781
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -46.119
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -561.176308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.176308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.625180 (E_RNA)
where:
Base-Base interactions energy: -399.947
where: short stacking energy: -160.352
Base-Backbone interact. energy: -0.126
local terms energy: -161.804363
where:
bonds (distance) C4'-P energy: -32.233
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -48.795
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -539.759730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.759730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.948733 (E_RNA)
where:
Base-Base interactions energy: -399.298
where: short stacking energy: -151.962
Base-Backbone interact. energy: -0.854
local terms energy: -140.402844
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -25.298
flat angles C4'-P-C4' energy: -25.056
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -42.517
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -547.326304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.326304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.050188 (E_RNA)
where:
Base-Base interactions energy: -398.263
where: short stacking energy: -159.878
Base-Backbone interact. energy: -0.019
local terms energy: -149.768515
where:
bonds (distance) C4'-P energy: -24.386
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -44.928
Dist. restrs. and SS energy: 0.724 (S_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: 307
Temperature: 1.300000
Total energy: -519.796873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.796873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.395273 (E_RNA)
where:
Base-Base interactions energy: -377.640
where: short stacking energy: -142.472
Base-Backbone interact. energy: -0.500
local terms energy: -142.254876
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -25.718
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -41.481
Dist. restrs. and SS energy: 0.598 (S_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: 307
Temperature: 1.350000
Total energy: -497.720407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.720407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.316461 (E_RNA)
where:
Base-Base interactions energy: -369.899
where: short stacking energy: -142.453
Base-Backbone interact. energy: -0.002
local terms energy: -132.470256
where:
bonds (distance) C4'-P energy: -22.336
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -43.591
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.054 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -583.205453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.205453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.289212 (E_RNA)
where:
Base-Base interactions energy: -428.046
where: short stacking energy: -167.060
Base-Backbone interact. energy: -0.170
local terms energy: -155.073447
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -46.532
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: 7
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -591.975698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.975698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.052183 (E_RNA)
where:
Base-Base interactions energy: -424.362
where: short stacking energy: -169.265
Base-Backbone interact. energy: -0.061
local terms energy: -167.628677
where:
bonds (distance) C4'-P energy: -25.503
bonds (distance) P-C4' energy: -32.489
flat angles C4'-P-C4' energy: -31.814
flat angles P-C4'-P energy: -28.232
tors. eta vs tors. theta energy: -49.592
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: 6
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -568.042270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.042270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.118355 (E_RNA)
where:
Base-Base interactions energy: -400.212
where: short stacking energy: -153.758
Base-Backbone interact. energy: -0.001
local terms energy: -169.342704
where:
bonds (distance) C4'-P energy: -32.442
bonds (distance) P-C4' energy: -31.672
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -46.454
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -569.952251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.952251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.064096 (E_RNA)
where:
Base-Base interactions energy: -417.201
where: short stacking energy: -166.417
Base-Backbone interact. energy: -0.002
local terms energy: -152.861537
where:
bonds (distance) C4'-P energy: -23.108
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -47.197
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -562.728987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.728987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.258540 (E_RNA)
where:
Base-Base interactions energy: -406.809
where: short stacking energy: -160.410
Base-Backbone interact. energy: -0.165
local terms energy: -156.284740
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -25.577
flat angles C4'-P-C4' energy: -29.995
flat angles P-C4'-P energy: -25.486
tors. eta vs tors. theta energy: -50.135
Dist. restrs. and SS energy: 0.530 (S_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: 308
Temperature: 1.150000
Total energy: -563.214154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.214154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.401866 (E_RNA)
where:
Base-Base interactions energy: -407.616
where: short stacking energy: -156.253
Base-Backbone interact. energy: -0.454
local terms energy: -155.331435
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -31.472
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: -49.002
Dist. restrs. and SS energy: 0.188 (S_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: 308
Temperature: 1.200000
Total energy: -546.254729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.254729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.121644 (E_RNA)
where:
Base-Base interactions energy: -399.935
where: short stacking energy: -157.036
Base-Backbone interact. energy: -0.012
local terms energy: -148.105603
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -32.904
flat angles C4'-P-C4' energy: -26.776
flat angles P-C4'-P energy: -16.655
tors. eta vs tors. theta energy: -47.925
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -539.597624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.597624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.845294 (E_RNA)
where:
Base-Base interactions energy: -406.568
where: short stacking energy: -157.999
Base-Backbone interact. energy: -0.071
local terms energy: -133.206425
where:
bonds (distance) C4'-P energy: -20.991
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -25.070
flat angles P-C4'-P energy: -15.081
tors. eta vs tors. theta energy: -47.593
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -521.115879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.115879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.522093 (E_RNA)
where:
Base-Base interactions energy: -395.432
where: short stacking energy: -146.182
Base-Backbone interact. energy: -0.009
local terms energy: -126.081610
where:
bonds (distance) C4'-P energy: -24.787
bonds (distance) P-C4' energy: -19.383
flat angles C4'-P-C4' energy: -22.497
flat angles P-C4'-P energy: -14.760
tors. eta vs tors. theta energy: -44.656
Dist. restrs. and SS energy: 0.406 (S_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: 308
Temperature: 1.350000
Total energy: -507.842409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.842409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.978444 (E_RNA)
where:
Base-Base interactions energy: -371.479
where: short stacking energy: -155.721
Base-Backbone interact. energy: -0.006
local terms energy: -137.493410
where:
bonds (distance) C4'-P energy: -22.930
bonds (distance) P-C4' energy: -21.754
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -44.071
Dist. restrs. and SS energy: 1.136 (S_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: 309
Temperature: 0.900000
Total energy: -579.121818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.121818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.394265 (E_RNA)
where:
Base-Base interactions energy: -426.309
where: short stacking energy: -165.120
Base-Backbone interact. energy: -0.153
local terms energy: -152.931888
where:
bonds (distance) C4'-P energy: -26.493
bonds (distance) P-C4' energy: -24.699
flat angles C4'-P-C4' energy: -32.403
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -44.885
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -574.299768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.299768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.403319 (E_RNA)
where:
Base-Base interactions energy: -418.288
where: short stacking energy: -164.828
Base-Backbone interact. energy: -0.083
local terms energy: -156.032381
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -27.612
flat angles C4'-P-C4' energy: -35.851
flat angles P-C4'-P energy: -18.346
tors. eta vs tors. theta energy: -46.407
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -574.369677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.369677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.511390 (E_RNA)
where:
Base-Base interactions energy: -422.891
where: short stacking energy: -167.053
Base-Backbone interact. energy: -0.732
local terms energy: -150.887929
where:
bonds (distance) C4'-P energy: -25.819
bonds (distance) P-C4' energy: -24.472
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -18.749
tors. eta vs tors. theta energy: -47.275
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -573.306774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.306774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.382492 (E_RNA)
where:
Base-Base interactions energy: -417.431
where: short stacking energy: -163.590
Base-Backbone interact. energy: -0.006
local terms energy: -155.945819
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -31.379
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -47.920
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -574.384809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.384809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.433071 (E_RNA)
where:
Base-Base interactions energy: -418.489
where: short stacking energy: -164.904
Base-Backbone interact. energy: -0.004
local terms energy: -157.778608
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -26.444
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -48.861
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -549.633769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.633769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.905215 (E_RNA)
where:
Base-Base interactions energy: -398.865
where: short stacking energy: -156.253
Base-Backbone interact. energy: -0.455
local terms energy: -151.812527
where:
bonds (distance) C4'-P energy: -22.886
bonds (distance) P-C4' energy: -30.908
flat angles C4'-P-C4' energy: -29.183
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -45.813
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -551.546511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.546511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.778998 (E_RNA)
where:
Base-Base interactions energy: -399.314
where: short stacking energy: -158.562
Base-Backbone interact. energy: -0.865
local terms energy: -152.632748
where:
bonds (distance) C4'-P energy: -23.944
bonds (distance) P-C4' energy: -23.304
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -51.383
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -546.084698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.084698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.292558 (E_RNA)
where:
Base-Base interactions energy: -401.601
where: short stacking energy: -156.510
Base-Backbone interact. energy: 0.087
local terms energy: -144.778276
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -26.534
flat angles C4'-P-C4' energy: -28.307
flat angles P-C4'-P energy: -24.627
tors. eta vs tors. theta energy: -46.672
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -525.352670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.352670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.710567 (E_RNA)
where:
Base-Base interactions energy: -397.098
where: short stacking energy: -150.705
Base-Backbone interact. energy: -0.003
local terms energy: -129.376798
where:
bonds (distance) C4'-P energy: -14.853
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -24.478
flat angles P-C4'-P energy: -18.411
tors. eta vs tors. theta energy: -46.442
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -516.298801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.298801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.735102 (E_RNA)
where:
Base-Base interactions energy: -394.370
where: short stacking energy: -154.785
Base-Backbone interact. energy: -0.042
local terms energy: -122.323017
where:
bonds (distance) C4'-P energy: -19.602
bonds (distance) P-C4' energy: -17.153
flat angles C4'-P-C4' energy: -24.027
flat angles P-C4'-P energy: -17.326
tors. eta vs tors. theta energy: -44.215
Dist. restrs. and SS energy: 0.436 (S_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: 310
Temperature: 0.900000
Total energy: -580.518875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.518875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.620522 (E_RNA)
where:
Base-Base interactions energy: -426.757
where: short stacking energy: -163.768
Base-Backbone interact. energy: -0.006
local terms energy: -153.857174
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -44.816
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: 2, replica: 7
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -587.064921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.064921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.286321 (E_RNA)
where:
Base-Base interactions energy: -429.301
where: short stacking energy: -169.348
Base-Backbone interact. energy: -0.022
local terms energy: -157.963336
where:
bonds (distance) C4'-P energy: -26.840
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -21.645
tors. eta vs tors. theta energy: -49.962
Dist. restrs. and SS energy: 0.221 (S_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: 310
Temperature: 1.000000
Total energy: -579.301124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.301124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.604950 (E_RNA)
where:
Base-Base interactions energy: -419.735
where: short stacking energy: -163.893
Base-Backbone interact. energy: -0.279
local terms energy: -159.590706
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -30.543
flat angles C4'-P-C4' energy: -32.027
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 0.304 (S_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: 310
Temperature: 1.050000
Total energy: -569.252481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.252481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.561071 (E_RNA)
where:
Base-Base interactions energy: -407.780
where: short stacking energy: -158.870
Base-Backbone interact. energy: -0.001
local terms energy: -161.890924
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -33.554
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -26.001
tors. eta vs tors. theta energy: -47.772
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -555.059601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.059601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.137054 (E_RNA)
where:
Base-Base interactions energy: -404.772
where: short stacking energy: -158.330
Base-Backbone interact. energy: -0.001
local terms energy: -150.449797
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -27.838
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -48.866
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -563.911127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.911127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.052848 (E_RNA)
where:
Base-Base interactions energy: -414.715
where: short stacking energy: -160.136
Base-Backbone interact. energy: -0.008
local terms energy: -150.743173
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -21.369
flat angles C4'-P-C4' energy: -33.397
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -50.115
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -547.713660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.713660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.102716 (E_RNA)
where:
Base-Base interactions energy: -398.039
where: short stacking energy: -154.672
Base-Backbone interact. energy: -0.166
local terms energy: -149.897585
where:
bonds (distance) C4'-P energy: -21.661
bonds (distance) P-C4' energy: -29.471
flat angles C4'-P-C4' energy: -34.854
flat angles P-C4'-P energy: -16.498
tors. eta vs tors. theta energy: -47.413
Dist. restrs. and SS energy: 0.389 (S_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: 310
Temperature: 1.250000
Total energy: -531.259208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.259208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.577832 (E_RNA)
where:
Base-Base interactions energy: -399.108
where: short stacking energy: -152.168
Base-Backbone interact. energy: -0.058
local terms energy: -132.808120
where:
bonds (distance) C4'-P energy: -21.643
bonds (distance) P-C4' energy: -20.789
flat angles C4'-P-C4' energy: -29.846
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -39.761
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -524.094741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.094741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.349075 (E_RNA)
where:
Base-Base interactions energy: -390.777
where: short stacking energy: -154.296
Base-Backbone interact. energy: -0.003
local terms energy: -133.569213
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -26.375
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -45.672
Dist. restrs. and SS energy: 0.254 (S_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: 310
Temperature: 1.350000
Total energy: -510.797840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.797840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.981965 (E_RNA)
where:
Base-Base interactions energy: -380.812
where: short stacking energy: -141.157
Base-Backbone interact. energy: -0.187
local terms energy: -131.277500
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -19.325
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -12.633
tors. eta vs tors. theta energy: -44.219
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -576.931033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.931033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.389732 (E_RNA)
where:
Base-Base interactions energy: -406.941
where: short stacking energy: -159.691
Base-Backbone interact. energy: -0.000
local terms energy: -170.448861
where:
bonds (distance) C4'-P energy: -31.942
bonds (distance) P-C4' energy: -34.210
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -25.955
tors. eta vs tors. theta energy: -44.997
Dist. restrs. and SS energy: 0.459 (S_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: 311
Temperature: 0.950000
Total energy: -592.141043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.141043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.311850 (E_RNA)
where:
Base-Base interactions energy: -427.371
where: short stacking energy: -169.132
Base-Backbone interact. energy: -0.002
local terms energy: -165.795880
where:
bonds (distance) C4'-P energy: -29.513
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -50.212
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -571.366653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.366653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.480445 (E_RNA)
where:
Base-Base interactions energy: -418.077
where: short stacking energy: -167.685
Base-Backbone interact. energy: -0.045
local terms energy: -153.358198
where:
bonds (distance) C4'-P energy: -24.349
bonds (distance) P-C4' energy: -28.219
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -47.923
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: 4, replica: 6
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -566.515037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.515037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.737250 (E_RNA)
where:
Base-Base interactions energy: -415.152
where: short stacking energy: -164.722
Base-Backbone interact. energy: -0.009
local terms energy: -153.587844
where:
bonds (distance) C4'-P energy: -24.564
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -49.986
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -555.712682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.712682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.214768 (E_RNA)
where:
Base-Base interactions energy: -406.835
where: short stacking energy: -159.679
Base-Backbone interact. energy: -0.146
local terms energy: -149.233280
where:
bonds (distance) C4'-P energy: -21.829
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -32.671
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -44.331
Dist. restrs. and SS energy: 0.502 (S_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: 311
Temperature: 1.150000
Total energy: -543.219384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.219384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.343992 (E_RNA)
where:
Base-Base interactions energy: -405.956
where: short stacking energy: -157.856
Base-Backbone interact. energy: -0.031
local terms energy: -137.356538
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -25.280
flat angles C4'-P-C4' energy: -24.797
flat angles P-C4'-P energy: -19.194
tors. eta vs tors. theta energy: -45.134
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -548.988656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.988656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.109421 (E_RNA)
where:
Base-Base interactions energy: -403.148
where: short stacking energy: -156.621
Base-Backbone interact. energy: -0.037
local terms energy: -145.924813
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -17.437
tors. eta vs tors. theta energy: -42.780
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: 2
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -535.341694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.341694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.459044 (E_RNA)
where:
Base-Base interactions energy: -399.075
where: short stacking energy: -154.889
Base-Backbone interact. energy: -0.220
local terms energy: -136.164303
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -16.501
tors. eta vs tors. theta energy: -41.303
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: 9, replica: 4
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -533.934254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.934254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.523376 (E_RNA)
where:
Base-Base interactions energy: -399.177
where: short stacking energy: -156.922
Base-Backbone interact. energy: 0.358
local terms energy: -136.771109
where:
bonds (distance) C4'-P energy: -18.274
bonds (distance) P-C4' energy: -22.101
flat angles C4'-P-C4' energy: -26.606
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -46.086
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -512.590044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.590044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.105681 (E_RNA)
where:
Base-Base interactions energy: -378.208
where: short stacking energy: -143.007
Base-Backbone interact. energy: -0.006
local terms energy: -134.891119
where:
bonds (distance) C4'-P energy: -18.712
bonds (distance) P-C4' energy: -22.821
flat angles C4'-P-C4' energy: -33.376
flat angles P-C4'-P energy: -17.710
tors. eta vs tors. theta energy: -42.272
Dist. restrs. and SS energy: 0.516 (S_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: 312
Temperature: 0.900000
Total energy: -589.317106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.317106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.487532 (E_RNA)
where:
Base-Base interactions energy: -431.837
where: short stacking energy: -170.483
Base-Backbone interact. energy: -0.001
local terms energy: -161.257015
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -34.877
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.608 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -572.754668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.754668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.040834 (E_RNA)
where:
Base-Base interactions energy: -412.210
where: short stacking energy: -164.397
Base-Backbone interact. energy: -0.002
local terms energy: -160.829446
where:
bonds (distance) C4'-P energy: -26.666
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -50.013
Dist. restrs. and SS energy: 0.286 (S_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: 312
Temperature: 1.000000
Total energy: -569.025547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.025547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.469321 (E_RNA)
where:
Base-Base interactions energy: -409.987
where: short stacking energy: -164.678
Base-Backbone interact. energy: -0.001
local terms energy: -159.497307
where:
bonds (distance) C4'-P energy: -24.130
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -25.818
tors. eta vs tors. theta energy: -49.452
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -561.625811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.625811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.786742 (E_RNA)
where:
Base-Base interactions energy: -412.641
where: short stacking energy: -160.884
Base-Backbone interact. energy: -0.007
local terms energy: -149.138605
where:
bonds (distance) C4'-P energy: -29.096
bonds (distance) P-C4' energy: -22.788
flat angles C4'-P-C4' energy: -25.438
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -47.836
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: 9
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -548.179680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.179680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.551863 (E_RNA)
where:
Base-Base interactions energy: -399.379
where: short stacking energy: -147.828
Base-Backbone interact. energy: -0.044
local terms energy: -149.129242
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -24.861
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -23.752
tors. eta vs tors. theta energy: -43.132
Dist. restrs. and SS energy: 0.372 (S_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: 312
Temperature: 1.150000
Total energy: -552.845891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.845891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.143393 (E_RNA)
where:
Base-Base interactions energy: -403.514
where: short stacking energy: -158.021
Base-Backbone interact. energy: -0.123
local terms energy: -150.914981
where:
bonds (distance) C4'-P energy: -25.189
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -30.734
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -44.034
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -540.029958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.029958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.483323 (E_RNA)
where:
Base-Base interactions energy: -391.962
where: short stacking energy: -157.193
Base-Backbone interact. energy: -0.129
local terms energy: -148.391777
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -24.162
flat angles C4'-P-C4' energy: -28.987
flat angles P-C4'-P energy: -25.788
tors. eta vs tors. theta energy: -41.833
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -539.675852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.675852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.885866 (E_RNA)
where:
Base-Base interactions energy: -401.170
where: short stacking energy: -156.817
Base-Backbone interact. energy: -0.066
local terms energy: -138.649899
where:
bonds (distance) C4'-P energy: -21.724
bonds (distance) P-C4' energy: -21.451
flat angles C4'-P-C4' energy: -27.353
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -46.925
Dist. restrs. and SS energy: 0.210 (S_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: 312
Temperature: 1.300000
Total energy: -526.441564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.441564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.843158 (E_RNA)
where:
Base-Base interactions energy: -390.216
where: short stacking energy: -152.627
Base-Backbone interact. energy: -0.006
local terms energy: -136.621130
where:
bonds (distance) C4'-P energy: -18.999
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -14.120
tors. eta vs tors. theta energy: -46.669
Dist. restrs. and SS energy: 0.402 (S_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: 312
Temperature: 1.350000
Total energy: -519.589165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.589165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.785955 (E_RNA)
where:
Base-Base interactions energy: -397.573
where: short stacking energy: -157.432
Base-Backbone interact. energy: -0.149
local terms energy: -125.136471
where:
bonds (distance) C4'-P energy: -16.530
bonds (distance) P-C4' energy: -15.830
flat angles C4'-P-C4' energy: -28.965
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -43.657
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.072 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -589.039728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.039728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.504128 (E_RNA)
where:
Base-Base interactions energy: -417.168
where: short stacking energy: -168.085
Base-Backbone interact. energy: -0.039
local terms energy: -172.992737
where:
bonds (distance) C4'-P energy: -32.197
bonds (distance) P-C4' energy: -34.660
flat angles C4'-P-C4' energy: -34.120
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -49.424
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -575.201319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.201319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.591893 (E_RNA)
where:
Base-Base interactions energy: -411.846
where: short stacking energy: -159.272
Base-Backbone interact. energy: -0.001
local terms energy: -163.744667
where:
bonds (distance) C4'-P energy: -27.358
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -48.382
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -561.085606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.085606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.298789 (E_RNA)
where:
Base-Base interactions energy: -402.535
where: short stacking energy: -156.894
Base-Backbone interact. energy: -0.125
local terms energy: -159.117816
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -31.064
flat angles C4'-P-C4' energy: -33.045
flat angles P-C4'-P energy: -27.976
tors. eta vs tors. theta energy: -44.990
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -577.415460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.415460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.768009 (E_RNA)
where:
Base-Base interactions energy: -420.912
where: short stacking energy: -162.468
Base-Backbone interact. energy: -0.030
local terms energy: -156.825515
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -33.156
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -47.931
Dist. restrs. and SS energy: 0.353 (S_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: 313
Temperature: 1.100000
Total energy: -543.201902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.201902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.489330 (E_RNA)
where:
Base-Base interactions energy: -402.289
where: short stacking energy: -155.141
Base-Backbone interact. energy: -0.181
local terms energy: -141.445360
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -26.629
flat angles C4'-P-C4' energy: -22.101
flat angles P-C4'-P energy: -24.440
tors. eta vs tors. theta energy: -46.319
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -553.432192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.432192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.017269 (E_RNA)
where:
Base-Base interactions energy: -401.202
where: short stacking energy: -153.738
Base-Backbone interact. energy: -0.002
local terms energy: -152.813822
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -34.970
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -45.306
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -540.156144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.156144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.332219 (E_RNA)
where:
Base-Base interactions energy: -404.320
where: short stacking energy: -155.826
Base-Backbone interact. energy: -0.288
local terms energy: -135.724808
where:
bonds (distance) C4'-P energy: -26.984
bonds (distance) P-C4' energy: -18.096
flat angles C4'-P-C4' energy: -24.117
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -42.083
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -541.199086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.199086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.473814 (E_RNA)
where:
Base-Base interactions energy: -402.145
where: short stacking energy: -154.779
Base-Backbone interact. energy: -0.001
local terms energy: -139.327271
where:
bonds (distance) C4'-P energy: -21.230
bonds (distance) P-C4' energy: -25.187
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -15.983
tors. eta vs tors. theta energy: -42.927
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: 1
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -531.658968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.658968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.819610 (E_RNA)
where:
Base-Base interactions energy: -398.681
where: short stacking energy: -155.136
Base-Backbone interact. energy: -0.004
local terms energy: -133.195628
where:
bonds (distance) C4'-P energy: -12.943
bonds (distance) P-C4' energy: -26.305
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -41.309
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -526.843274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.843274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.250731 (E_RNA)
where:
Base-Base interactions energy: -398.004
where: short stacking energy: -149.437
Base-Backbone interact. energy: -0.064
local terms energy: -129.252001
where:
bonds (distance) C4'-P energy: -23.771
bonds (distance) P-C4' energy: -11.529
flat angles C4'-P-C4' energy: -27.908
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -46.489
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -586.719638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.719638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.899009 (E_RNA)
where:
Base-Base interactions energy: -425.760
where: short stacking energy: -168.720
Base-Backbone interact. energy: -0.001
local terms energy: -161.138371
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -25.283
tors. eta vs tors. theta energy: -48.948
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -579.405038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.405038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.689431 (E_RNA)
where:
Base-Base interactions energy: -426.563
where: short stacking energy: -161.664
Base-Backbone interact. energy: -0.003
local terms energy: -153.123192
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -25.039
flat angles P-C4'-P energy: -24.105
tors. eta vs tors. theta energy: -49.880
Dist. restrs. and SS energy: 0.284 (S_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: 314
Temperature: 1.000000
Total energy: -576.944490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.944490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.978003 (E_RNA)
where:
Base-Base interactions energy: -416.452
where: short stacking energy: -160.879
Base-Backbone interact. energy: 0.755
local terms energy: -161.281162
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -27.104
tors. eta vs tors. theta energy: -44.188
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -553.883950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.883950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.115526 (E_RNA)
where:
Base-Base interactions energy: -401.005
where: short stacking energy: -159.005
Base-Backbone interact. energy: -0.014
local terms energy: -153.768856
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -31.868
flat angles C4'-P-C4' energy: -27.658
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -46.207
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -549.936928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.936928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.122766 (E_RNA)
where:
Base-Base interactions energy: -410.177
where: short stacking energy: -164.390
Base-Backbone interact. energy: -0.157
local terms energy: -139.788356
where:
bonds (distance) C4'-P energy: -20.499
bonds (distance) P-C4' energy: -24.572
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -47.758
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -529.640063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.640063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.775251 (E_RNA)
where:
Base-Base interactions energy: -403.546
where: short stacking energy: -148.692
Base-Backbone interact. energy: -0.038
local terms energy: -126.207437
where:
bonds (distance) C4'-P energy: -13.109
bonds (distance) P-C4' energy: -23.549
flat angles C4'-P-C4' energy: -24.698
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -43.494
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -537.228769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.228769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.361260 (E_RNA)
where:
Base-Base interactions energy: -386.952
where: short stacking energy: -147.203
Base-Backbone interact. energy: -0.206
local terms energy: -150.202726
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -41.207
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -542.861943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.861943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.083319 (E_RNA)
where:
Base-Base interactions energy: -396.712
where: short stacking energy: -149.801
Base-Backbone interact. energy: 0.212
local terms energy: -146.582637
where:
bonds (distance) C4'-P energy: -22.542
bonds (distance) P-C4' energy: -22.145
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -48.005
Dist. restrs. and SS energy: 0.221 (S_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: 314
Temperature: 1.300000
Total energy: -523.162432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.162432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.566914 (E_RNA)
where:
Base-Base interactions energy: -380.467
where: short stacking energy: -147.309
Base-Backbone interact. energy: -0.286
local terms energy: -142.814310
where:
bonds (distance) C4'-P energy: -22.456
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -19.230
tors. eta vs tors. theta energy: -42.416
Dist. restrs. and SS energy: 0.404 (S_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: 314
Temperature: 1.350000
Total energy: -526.474540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.474540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.485659 (E_RNA)
where:
Base-Base interactions energy: -380.969
where: short stacking energy: -153.724
Base-Backbone interact. energy: -0.228
local terms energy: -146.479375
where:
bonds (distance) C4'-P energy: -24.200
bonds (distance) P-C4' energy: -28.853
flat angles C4'-P-C4' energy: -31.091
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -44.005
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -580.993956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.993956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.505624 (E_RNA)
where:
Base-Base interactions energy: -423.701
where: short stacking energy: -167.468
Base-Backbone interact. energy: -0.134
local terms energy: -157.670793
where:
bonds (distance) C4'-P energy: -30.789
bonds (distance) P-C4' energy: -24.266
flat angles C4'-P-C4' energy: -30.611
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -49.771
Dist. restrs. and SS energy: 0.512 (S_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: 315
Temperature: 0.950000
Total energy: -578.938064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.938064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.396855 (E_RNA)
where:
Base-Base interactions energy: -420.665
where: short stacking energy: -163.248
Base-Backbone interact. energy: -0.240
local terms energy: -158.492044
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -31.327
flat angles P-C4'-P energy: -21.267
tors. eta vs tors. theta energy: -47.633
Dist. restrs. and SS energy: 0.459 (S_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: 315
Temperature: 1.000000
Total energy: -569.058484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.058484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.574567 (E_RNA)
where:
Base-Base interactions energy: -405.307
where: short stacking energy: -159.541
Base-Backbone interact. energy: -0.018
local terms energy: -164.249362
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -35.317
flat angles P-C4'-P energy: -24.996
tors. eta vs tors. theta energy: -46.890
Dist. restrs. and SS energy: 0.516 (S_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: 315
Temperature: 1.050000
Total energy: -560.311544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.311544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.449986 (E_RNA)
where:
Base-Base interactions energy: -404.062
where: short stacking energy: -152.852
Base-Backbone interact. energy: -0.003
local terms energy: -157.442803
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -48.674
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -582.555142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.555142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.827191 (E_RNA)
where:
Base-Base interactions energy: -415.255
where: short stacking energy: -162.898
Base-Backbone interact. energy: -0.003
local terms energy: -168.546125
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -34.431
flat angles C4'-P-C4' energy: -36.804
flat angles P-C4'-P energy: -26.095
tors. eta vs tors. theta energy: -47.230
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -545.566113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.566113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.208277 (E_RNA)
where:
Base-Base interactions energy: -393.515
where: short stacking energy: -149.736
Base-Backbone interact. energy: -0.486
local terms energy: -152.207071
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -44.808
Dist. restrs. and SS energy: 0.642 (S_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: 315
Temperature: 1.200000
Total energy: -525.440320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.440320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.701070 (E_RNA)
where:
Base-Base interactions energy: -388.577
where: short stacking energy: -144.545
Base-Backbone interact. energy: 0.349
local terms energy: -137.473163
where:
bonds (distance) C4'-P energy: -15.665
bonds (distance) P-C4' energy: -29.084
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -42.481
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -544.627261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.627261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.093625 (E_RNA)
where:
Base-Base interactions energy: -393.088
where: short stacking energy: -150.676
Base-Backbone interact. energy: -0.008
local terms energy: -151.997021
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -30.387
flat angles P-C4'-P energy: -24.030
tors. eta vs tors. theta energy: -46.230
Dist. restrs. and SS energy: 0.466 (S_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: 315
Temperature: 1.300000
Total energy: -533.209601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.209601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.739476 (E_RNA)
where:
Base-Base interactions energy: -390.405
where: short stacking energy: -152.974
Base-Backbone interact. energy: -0.698
local terms energy: -142.636694
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -25.687
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -43.148
Dist. restrs. and SS energy: 0.530 (S_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: 315
Temperature: 1.350000
Total energy: -543.262906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.262906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.801527 (E_RNA)
where:
Base-Base interactions energy: -396.918
where: short stacking energy: -159.694
Base-Backbone interact. energy: -0.002
local terms energy: -149.079867
where:
bonds (distance) C4'-P energy: -26.407
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -25.321
flat angles P-C4'-P energy: -24.549
tors. eta vs tors. theta energy: -47.237
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -586.929202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.929202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.157427 (E_RNA)
where:
Base-Base interactions energy: -425.365
where: short stacking energy: -167.821
Base-Backbone interact. energy: -0.172
local terms energy: -161.620023
where:
bonds (distance) C4'-P energy: -29.570
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -33.341
flat angles P-C4'-P energy: -19.674
tors. eta vs tors. theta energy: -51.908
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -580.529020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.529020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.764767 (E_RNA)
where:
Base-Base interactions energy: -421.143
where: short stacking energy: -169.825
Base-Backbone interact. energy: -0.046
local terms energy: -159.575635
where:
bonds (distance) C4'-P energy: -27.959
bonds (distance) P-C4' energy: -25.450
flat angles C4'-P-C4' energy: -34.500
flat angles P-C4'-P energy: -21.099
tors. eta vs tors. theta energy: -50.567
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -567.636306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.636306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.959593 (E_RNA)
where:
Base-Base interactions energy: -409.808
where: short stacking energy: -164.168
Base-Backbone interact. energy: -0.001
local terms energy: -158.149972
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -27.564
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -26.208
tors. eta vs tors. theta energy: -46.256
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -567.114543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.114543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.505921 (E_RNA)
where:
Base-Base interactions energy: -411.104
where: short stacking energy: -157.472
Base-Backbone interact. energy: -0.128
local terms energy: -156.524951
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -24.289
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -21.543
tors. eta vs tors. theta energy: -49.792
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -559.257549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.257549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.762644 (E_RNA)
where:
Base-Base interactions energy: -407.859
where: short stacking energy: -157.458
Base-Backbone interact. energy: -0.247
local terms energy: -154.828667
where:
bonds (distance) C4'-P energy: -26.874
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -32.065
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -43.123
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.172 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -554.636186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.636186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.747377 (E_RNA)
where:
Base-Base interactions energy: -405.857
where: short stacking energy: -158.245
Base-Backbone interact. energy: -0.022
local terms energy: -149.859612
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -26.021
flat angles C4'-P-C4' energy: -33.480
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -43.500
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -541.838375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.838375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.010093 (E_RNA)
where:
Base-Base interactions energy: -398.850
where: short stacking energy: -154.445
Base-Backbone interact. energy: -0.010
local terms energy: -143.151015
where:
bonds (distance) C4'-P energy: -28.123
bonds (distance) P-C4' energy: -20.555
flat angles C4'-P-C4' energy: -27.752
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -43.428
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -536.087026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.087026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.789478 (E_RNA)
where:
Base-Base interactions energy: -398.792
where: short stacking energy: -159.082
Base-Backbone interact. energy: -0.332
local terms energy: -137.666053
where:
bonds (distance) C4'-P energy: -28.018
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -26.950
flat angles P-C4'-P energy: -13.574
tors. eta vs tors. theta energy: -45.440
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -524.922723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.922723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.592099 (E_RNA)
where:
Base-Base interactions energy: -378.963
where: short stacking energy: -147.116
Base-Backbone interact. energy: -0.003
local terms energy: -146.823273
where:
bonds (distance) C4'-P energy: -21.175
bonds (distance) P-C4' energy: -30.630
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -44.448
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -519.829116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.829116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.642354 (E_RNA)
where:
Base-Base interactions energy: -385.088
where: short stacking energy: -150.748
Base-Backbone interact. energy: -0.191
local terms energy: -135.439352
where:
bonds (distance) C4'-P energy: -28.597
bonds (distance) P-C4' energy: -20.890
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -43.482
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -582.368998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.368998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.667385 (E_RNA)
where:
Base-Base interactions energy: -423.255
where: short stacking energy: -167.969
Base-Backbone interact. energy: 0.676
local terms energy: -160.088501
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -34.488
flat angles P-C4'-P energy: -25.123
tors. eta vs tors. theta energy: -47.480
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -582.109220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.109220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.659511 (E_RNA)
where:
Base-Base interactions energy: -418.039
where: short stacking energy: -165.768
Base-Backbone interact. energy: -0.028
local terms energy: -164.591759
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -30.113
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -27.294
tors. eta vs tors. theta energy: -48.924
Dist. restrs. and SS energy: 0.550 (S_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: 317
Temperature: 1.000000
Total energy: -562.040973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.040973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.256007 (E_RNA)
where:
Base-Base interactions energy: -413.268
where: short stacking energy: -159.884
Base-Backbone interact. energy: -0.058
local terms energy: -148.929837
where:
bonds (distance) C4'-P energy: -29.770
bonds (distance) P-C4' energy: -26.564
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -17.236
tors. eta vs tors. theta energy: -44.541
Dist. restrs. and SS energy: 0.215 (S_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: 317
Temperature: 1.050000
Total energy: -567.669796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.669796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.862193 (E_RNA)
where:
Base-Base interactions energy: -409.995
where: short stacking energy: -152.049
Base-Backbone interact. energy: -0.002
local terms energy: -157.865351
where:
bonds (distance) C4'-P energy: -24.438
bonds (distance) P-C4' energy: -33.271
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -20.052
tors. eta vs tors. theta energy: -47.067
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -551.046110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.046110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.644111 (E_RNA)
where:
Base-Base interactions energy: -397.592
where: short stacking energy: -154.096
Base-Backbone interact. energy: -0.012
local terms energy: -154.207114
where:
bonds (distance) C4'-P energy: -28.043
bonds (distance) P-C4' energy: -22.674
flat angles C4'-P-C4' energy: -31.856
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -551.994476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.994476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.268299 (E_RNA)
where:
Base-Base interactions energy: -409.217
where: short stacking energy: -157.681
Base-Backbone interact. energy: -0.004
local terms energy: -145.337949
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -44.264
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -545.430264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.430264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.744930 (E_RNA)
where:
Base-Base interactions energy: -398.819
where: short stacking energy: -157.236
Base-Backbone interact. energy: -0.240
local terms energy: -148.735789
where:
bonds (distance) C4'-P energy: -30.106
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -32.201
flat angles P-C4'-P energy: -14.236
tors. eta vs tors. theta energy: -44.992
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -524.133055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.133055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.421808 (E_RNA)
where:
Base-Base interactions energy: -379.161
where: short stacking energy: -143.208
Base-Backbone interact. energy: -0.059
local terms energy: -145.434780
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -42.570
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -512.228092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.228092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.892936 (E_RNA)
where:
Base-Base interactions energy: -373.364
where: short stacking energy: -136.473
Base-Backbone interact. energy: -0.128
local terms energy: -139.400428
where:
bonds (distance) C4'-P energy: -23.065
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -18.079
tors. eta vs tors. theta energy: -40.336
Dist. restrs. and SS energy: 0.665 (S_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: 317
Temperature: 1.350000
Total energy: -517.357882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.357882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.125756 (E_RNA)
where:
Base-Base interactions energy: -376.446
where: short stacking energy: -145.344
Base-Backbone interact. energy: -0.948
local terms energy: -140.731605
where:
bonds (distance) C4'-P energy: -20.061
bonds (distance) P-C4' energy: -25.646
flat angles C4'-P-C4' energy: -28.831
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -43.516
Dist. restrs. and SS energy: 0.768 (S_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: 318
Temperature: 0.900000
Total energy: -593.268735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.268735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.399957 (E_RNA)
where:
Base-Base interactions energy: -426.057
where: short stacking energy: -168.943
Base-Backbone interact. energy: -0.007
local terms energy: -167.661417
where:
bonds (distance) C4'-P energy: -30.434
bonds (distance) P-C4' energy: -31.814
flat angles C4'-P-C4' energy: -34.901
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -594.271582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.271582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.372838 (E_RNA)
where:
Base-Base interactions energy: -424.427
where: short stacking energy: -171.489
Base-Backbone interact. energy: -0.168
local terms energy: -169.777954
where:
bonds (distance) C4'-P energy: -29.793
bonds (distance) P-C4' energy: -29.184
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -27.022
tors. eta vs tors. theta energy: -52.045
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: 2
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -573.453485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.453485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.557264 (E_RNA)
where:
Base-Base interactions energy: -414.977
where: short stacking energy: -166.056
Base-Backbone interact. energy: -0.003
local terms energy: -158.576688
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -47.508
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -550.498988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.498988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.882658 (E_RNA)
where:
Base-Base interactions energy: -410.655
where: short stacking energy: -164.168
Base-Backbone interact. energy: -0.623
local terms energy: -139.604386
where:
bonds (distance) C4'-P energy: -17.598
bonds (distance) P-C4' energy: -25.320
flat angles C4'-P-C4' energy: -33.701
flat angles P-C4'-P energy: -19.871
tors. eta vs tors. theta energy: -43.114
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -553.708352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.708352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.093334 (E_RNA)
where:
Base-Base interactions energy: -400.771
where: short stacking energy: -152.333
Base-Backbone interact. energy: -0.001
local terms energy: -153.609009
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -25.337
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -46.047
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -556.622548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.622548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.331564 (E_RNA)
where:
Base-Base interactions energy: -412.082
where: short stacking energy: -164.723
Base-Backbone interact. energy: -0.003
local terms energy: -146.068329
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -25.358
flat angles C4'-P-C4' energy: -28.809
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -46.444
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -542.465551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.465551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.837983 (E_RNA)
where:
Base-Base interactions energy: -392.303
where: short stacking energy: -147.784
Base-Backbone interact. energy: -0.010
local terms energy: -150.524769
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -18.866
tors. eta vs tors. theta energy: -48.449
Dist. restrs. and SS energy: 0.372 (S_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: 318
Temperature: 1.250000
Total energy: -529.540728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.540728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.127420 (E_RNA)
where:
Base-Base interactions energy: -380.973
where: short stacking energy: -144.025
Base-Backbone interact. energy: -0.335
local terms energy: -148.818942
where:
bonds (distance) C4'-P energy: -25.567
bonds (distance) P-C4' energy: -25.140
flat angles C4'-P-C4' energy: -34.286
flat angles P-C4'-P energy: -17.814
tors. eta vs tors. theta energy: -46.012
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -520.319425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.319425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.866892 (E_RNA)
where:
Base-Base interactions energy: -383.607
where: short stacking energy: -147.398
Base-Backbone interact. energy: -0.008
local terms energy: -137.252015
where:
bonds (distance) C4'-P energy: -19.103
bonds (distance) P-C4' energy: -22.782
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -43.296
Dist. restrs. and SS energy: 0.547 (S_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: 318
Temperature: 1.350000
Total energy: -517.492517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.492517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.317648 (E_RNA)
where:
Base-Base interactions energy: -385.260
where: short stacking energy: -147.736
Base-Backbone interact. energy: -0.002
local terms energy: -133.055314
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -19.562
flat angles C4'-P-C4' energy: -26.012
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -43.117
Dist. restrs. and SS energy: 0.825 (S_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: 319
Temperature: 0.900000
Total energy: -576.793708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.793708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.935916 (E_RNA)
where:
Base-Base interactions energy: -415.584
where: short stacking energy: -157.875
Base-Backbone interact. energy: -0.053
local terms energy: -161.298989
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -27.488
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -28.858
tors. eta vs tors. theta energy: -45.765
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -576.887182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.887182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.146046 (E_RNA)
where:
Base-Base interactions energy: -422.522
where: short stacking energy: -167.043
Base-Backbone interact. energy: -0.091
local terms energy: -154.533606
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -22.876
tors. eta vs tors. theta energy: -49.296
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -587.505015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.505015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.223695 (E_RNA)
where:
Base-Base interactions energy: -415.406
where: short stacking energy: -164.403
Base-Backbone interact. energy: 0.281
local terms energy: -173.098781
where:
bonds (distance) C4'-P energy: -29.861
bonds (distance) P-C4' energy: -31.696
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -27.684
tors. eta vs tors. theta energy: -51.992
Dist. restrs. and SS energy: 0.719 (S_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: 319
Temperature: 1.050000
Total energy: -561.092058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.092058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.206941 (E_RNA)
where:
Base-Base interactions energy: -405.066
where: short stacking energy: -162.297
Base-Backbone interact. energy: -0.002
local terms energy: -156.138573
where:
bonds (distance) C4'-P energy: -23.907
bonds (distance) P-C4' energy: -29.916
flat angles C4'-P-C4' energy: -33.571
flat angles P-C4'-P energy: -22.013
tors. eta vs tors. theta energy: -46.731
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: 5, replica: 10
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -565.569025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.569025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.866378 (E_RNA)
where:
Base-Base interactions energy: -407.835
where: short stacking energy: -160.540
Base-Backbone interact. energy: -0.003
local terms energy: -158.028761
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -47.219
Dist. restrs. and SS energy: 0.297 (S_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: 319
Temperature: 1.150000
Total energy: -557.745695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.745695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.957642 (E_RNA)
where:
Base-Base interactions energy: -411.466
where: short stacking energy: -163.270
Base-Backbone interact. energy: -0.005
local terms energy: -146.487415
where:
bonds (distance) C4'-P energy: -23.909
bonds (distance) P-C4' energy: -28.841
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -15.914
tors. eta vs tors. theta energy: -49.369
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -525.161955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.161955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.562952 (E_RNA)
where:
Base-Base interactions energy: -389.236
where: short stacking energy: -155.962
Base-Backbone interact. energy: -0.003
local terms energy: -137.198929
where:
bonds (distance) C4'-P energy: -22.223
bonds (distance) P-C4' energy: -17.821
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -45.296
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -537.609501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.609501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.831308 (E_RNA)
where:
Base-Base interactions energy: -394.990
where: short stacking energy: -153.408
Base-Backbone interact. energy: -0.203
local terms energy: -143.318439
where:
bonds (distance) C4'-P energy: -16.817
bonds (distance) P-C4' energy: -28.444
flat angles C4'-P-C4' energy: -30.215
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -42.212
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -523.643094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.643094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.087713 (E_RNA)
where:
Base-Base interactions energy: -387.579
where: short stacking energy: -150.977
Base-Backbone interact. energy: -0.044
local terms energy: -136.463951
where:
bonds (distance) C4'-P energy: -25.724
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -25.063
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -44.962
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -492.397567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.397567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.229533 (E_RNA)
where:
Base-Base interactions energy: -376.205
where: short stacking energy: -138.802
Base-Backbone interact. energy: -0.038
local terms energy: -116.986098
where:
bonds (distance) C4'-P energy: -13.137
bonds (distance) P-C4' energy: -25.698
flat angles C4'-P-C4' energy: -25.520
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -39.757
Dist. restrs. and SS energy: 0.832 (S_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: 320
Temperature: 0.900000
Total energy: -587.545186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.545186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.811915 (E_RNA)
where:
Base-Base interactions energy: -427.000
where: short stacking energy: -172.658
Base-Backbone interact. energy: -0.005
local terms energy: -160.807310
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -26.587
flat angles C4'-P-C4' energy: -35.831
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -49.639
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -583.476013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.476013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.557155 (E_RNA)
where:
Base-Base interactions energy: -423.804
where: short stacking energy: -164.249
Base-Backbone interact. energy: -0.123
local terms energy: -159.630329
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -24.745
flat angles C4'-P-C4' energy: -31.174
flat angles P-C4'-P energy: -29.260
tors. eta vs tors. theta energy: -46.362
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: 8
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -578.621237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.621237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.093804 (E_RNA)
where:
Base-Base interactions energy: -421.157
where: short stacking energy: -165.647
Base-Backbone interact. energy: -0.005
local terms energy: -157.932173
where:
bonds (distance) C4'-P energy: -23.458
bonds (distance) P-C4' energy: -32.567
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -21.501
tors. eta vs tors. theta energy: -48.102
Dist. restrs. and SS energy: 0.473 (S_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: 320
Temperature: 1.050000
Total energy: -570.758497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.758497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.072760 (E_RNA)
where:
Base-Base interactions energy: -408.334
where: short stacking energy: -161.612
Base-Backbone interact. energy: -0.007
local terms energy: -162.732248
where:
bonds (distance) C4'-P energy: -26.988
bonds (distance) P-C4' energy: -33.464
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -26.942
tors. eta vs tors. theta energy: -45.174
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -558.091842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.091842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.188320 (E_RNA)
where:
Base-Base interactions energy: -411.076
where: short stacking energy: -154.481
Base-Backbone interact. energy: -0.001
local terms energy: -147.111674
where:
bonds (distance) C4'-P energy: -19.534
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -20.660
tors. eta vs tors. theta energy: -47.661
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: 6, replica: 5
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -537.290648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.290648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.993074 (E_RNA)
where:
Base-Base interactions energy: -389.189
where: short stacking energy: -148.669
Base-Backbone interact. energy: -0.413
local terms energy: -148.391011
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -22.218
tors. eta vs tors. theta energy: -45.547
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -559.077758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.077758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.289052 (E_RNA)
where:
Base-Base interactions energy: -408.748
where: short stacking energy: -160.867
Base-Backbone interact. energy: -0.122
local terms energy: -150.419138
where:
bonds (distance) C4'-P energy: -19.338
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -29.950
flat angles P-C4'-P energy: -25.369
tors. eta vs tors. theta energy: -45.981
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -519.083789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.083789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.392272 (E_RNA)
where:
Base-Base interactions energy: -382.938
where: short stacking energy: -146.486
Base-Backbone interact. energy: -0.008
local terms energy: -137.945689
where:
bonds (distance) C4'-P energy: -25.288
bonds (distance) P-C4' energy: -24.119
flat angles C4'-P-C4' energy: -27.298
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -41.271
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -525.220977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.220977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.335421 (E_RNA)
where:
Base-Base interactions energy: -382.935
where: short stacking energy: -139.641
Base-Backbone interact. energy: -0.033
local terms energy: -144.495927
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -33.126
flat angles C4'-P-C4' energy: -25.435
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -42.277
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -530.045403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.045403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.343438 (E_RNA)
where:
Base-Base interactions energy: -387.631
where: short stacking energy: -159.950
Base-Backbone interact. energy: -0.001
local terms energy: -142.916572
where:
bonds (distance) C4'-P energy: -23.600
bonds (distance) P-C4' energy: -19.868
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -45.652
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -591.352757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.352757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.472985 (E_RNA)
where:
Base-Base interactions energy: -426.441
where: short stacking energy: -170.166
Base-Backbone interact. energy: -0.035
local terms energy: -165.176888
where:
bonds (distance) C4'-P energy: -26.440
bonds (distance) P-C4' energy: -29.205
flat angles C4'-P-C4' energy: -32.691
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -49.677
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -582.038703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.038703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.332177 (E_RNA)
where:
Base-Base interactions energy: -420.302
where: short stacking energy: -165.683
Base-Backbone interact. energy: -0.003
local terms energy: -162.026877
where:
bonds (distance) C4'-P energy: -31.239
bonds (distance) P-C4' energy: -25.698
flat angles C4'-P-C4' energy: -35.440
flat angles P-C4'-P energy: -20.675
tors. eta vs tors. theta energy: -48.974
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -583.437715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.437715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.836890 (E_RNA)
where:
Base-Base interactions energy: -417.225
where: short stacking energy: -165.749
Base-Backbone interact. energy: -0.584
local terms energy: -166.028260
where:
bonds (distance) C4'-P energy: -28.579
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -34.911
flat angles P-C4'-P energy: -25.587
tors. eta vs tors. theta energy: -50.437
Dist. restrs. and SS energy: 0.399 (S_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: 321
Temperature: 1.050000
Total energy: -574.884172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.884172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.968834 (E_RNA)
where:
Base-Base interactions energy: -417.215
where: short stacking energy: -162.788
Base-Backbone interact. energy: -0.154
local terms energy: -157.599704
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -22.605
flat angles C4'-P-C4' energy: -36.190
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -47.763
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: 10
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -550.809389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.809389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.211422 (E_RNA)
where:
Base-Base interactions energy: -404.565
where: short stacking energy: -161.046
Base-Backbone interact. energy: -0.002
local terms energy: -146.644135
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -28.132
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -17.503
tors. eta vs tors. theta energy: -43.729
Dist. restrs. and SS energy: 0.402 (S_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: 321
Temperature: 1.150000
Total energy: -541.966151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.966151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.190359 (E_RNA)
where:
Base-Base interactions energy: -403.941
where: short stacking energy: -154.979
Base-Backbone interact. energy: 0.170
local terms energy: -138.418862
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -10.824
tors. eta vs tors. theta energy: -43.782
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -545.229208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.229208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.868113 (E_RNA)
where:
Base-Base interactions energy: -405.721
where: short stacking energy: -155.396
Base-Backbone interact. energy: -0.124
local terms energy: -140.023281
where:
bonds (distance) C4'-P energy: -14.021
bonds (distance) P-C4' energy: -28.795
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -45.692
Dist. restrs. and SS energy: 0.639 (S_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: 321
Temperature: 1.250000
Total energy: -531.325067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.325067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.596399 (E_RNA)
where:
Base-Base interactions energy: -394.385
where: short stacking energy: -153.770
Base-Backbone interact. energy: -0.016
local terms energy: -139.297091
where:
bonds (distance) C4'-P energy: -20.926
bonds (distance) P-C4' energy: -23.246
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -18.718
tors. eta vs tors. theta energy: -43.616
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -519.595714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.595714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.442118 (E_RNA)
where:
Base-Base interactions energy: -378.567
where: short stacking energy: -146.737
Base-Backbone interact. energy: -0.001
local terms energy: -141.978512
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -17.400
tors. eta vs tors. theta energy: -44.128
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -526.357908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.357908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.481099 (E_RNA)
where:
Base-Base interactions energy: -389.862
where: short stacking energy: -148.966
Base-Backbone interact. energy: -0.001
local terms energy: -138.019868
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -26.105
flat angles C4'-P-C4' energy: -30.838
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -46.092
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -584.195051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.195051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.415111 (E_RNA)
where:
Base-Base interactions energy: -421.874
where: short stacking energy: -160.292
Base-Backbone interact. energy: -0.239
local terms energy: -162.927716
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -33.252
flat angles P-C4'-P energy: -27.199
tors. eta vs tors. theta energy: -48.090
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -578.631491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.631491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.821748 (E_RNA)
where:
Base-Base interactions energy: -421.096
where: short stacking energy: -167.760
Base-Backbone interact. energy: -0.041
local terms energy: -157.684263
where:
bonds (distance) C4'-P energy: -24.779
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -32.882
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -49.430
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -575.610408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.610408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.662756 (E_RNA)
where:
Base-Base interactions energy: -413.486
where: short stacking energy: -158.672
Base-Backbone interact. energy: -0.001
local terms energy: -162.176035
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -49.427
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: 7
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -570.237808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.237808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.455521 (E_RNA)
where:
Base-Base interactions energy: -417.936
where: short stacking energy: -164.290
Base-Backbone interact. energy: -0.046
local terms energy: -153.174866
where:
bonds (distance) C4'-P energy: -28.502
bonds (distance) P-C4' energy: -25.988
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -46.228
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -562.906718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.906718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.337016 (E_RNA)
where:
Base-Base interactions energy: -402.042
where: short stacking energy: -155.803
Base-Backbone interact. energy: -0.290
local terms energy: -161.005536
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -28.359
tors. eta vs tors. theta energy: -45.413
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -547.113604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.113604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.340831 (E_RNA)
where:
Base-Base interactions energy: -414.205
where: short stacking energy: -160.254
Base-Backbone interact. energy: -0.042
local terms energy: -133.093724
where:
bonds (distance) C4'-P energy: -21.013
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -21.028
flat angles P-C4'-P energy: -15.819
tors. eta vs tors. theta energy: -48.145
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: 7, replica: 4
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -539.831962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.199123 (E_RNA)
where:
Base-Base interactions energy: -399.880
where: short stacking energy: -159.726
Base-Backbone interact. energy: -0.001
local terms energy: -141.283918
where:
bonds (distance) C4'-P energy: -22.528
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -27.914
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -46.012
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -525.891176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.891176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.518560 (E_RNA)
where:
Base-Base interactions energy: -394.087
where: short stacking energy: -140.666
Base-Backbone interact. energy: -0.014
local terms energy: -132.477195
where:
bonds (distance) C4'-P energy: -25.877
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -27.766
flat angles P-C4'-P energy: -14.863
tors. eta vs tors. theta energy: -41.575
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -527.404944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.404944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.686905 (E_RNA)
where:
Base-Base interactions energy: -383.482
where: short stacking energy: -150.117
Base-Backbone interact. energy: -0.046
local terms energy: -144.158831
where:
bonds (distance) C4'-P energy: -22.501
bonds (distance) P-C4' energy: -22.774
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -43.970
Dist. restrs. and SS energy: 0.282 (S_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: 322
Temperature: 1.350000
Total energy: -508.723048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.723048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.062104 (E_RNA)
where:
Base-Base interactions energy: -373.631
where: short stacking energy: -140.091
Base-Backbone interact. energy: -0.126
local terms energy: -136.305072
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -26.198
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -44.762
Dist. restrs. and SS energy: 1.339 (S_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: 323
Temperature: 0.900000
Total energy: -583.588199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.588199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.643765 (E_RNA)
where:
Base-Base interactions energy: -415.712
where: short stacking energy: -160.118
Base-Backbone interact. energy: -0.702
local terms energy: -167.229818
where:
bonds (distance) C4'-P energy: -30.465
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -28.794
tors. eta vs tors. theta energy: -48.764
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: 2, replica: 8
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -580.731684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.731684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.947183 (E_RNA)
where:
Base-Base interactions energy: -415.198
where: short stacking energy: -160.726
Base-Backbone interact. energy: -0.001
local terms energy: -165.748265
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -33.369
flat angles C4'-P-C4' energy: -31.798
flat angles P-C4'-P energy: -27.173
tors. eta vs tors. theta energy: -47.954
Dist. restrs. and SS energy: 0.215 (S_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: 323
Temperature: 1.000000
Total energy: -562.685197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.685197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.885319 (E_RNA)
where:
Base-Base interactions energy: -413.765
where: short stacking energy: -161.587
Base-Backbone interact. energy: -0.002
local terms energy: -149.118298
where:
bonds (distance) C4'-P energy: -23.122
bonds (distance) P-C4' energy: -27.928
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -44.765
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: 4, replica: 3
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -550.007934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.007934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.207439 (E_RNA)
where:
Base-Base interactions energy: -399.823
where: short stacking energy: -157.398
Base-Backbone interact. energy: -0.002
local terms energy: -150.382728
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -29.136
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -42.591
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: 5, replica: 7
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -566.802852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.802852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.041401 (E_RNA)
where:
Base-Base interactions energy: -415.514
where: short stacking energy: -166.365
Base-Backbone interact. energy: -0.010
local terms energy: -151.517284
where:
bonds (distance) C4'-P energy: -27.549
bonds (distance) P-C4' energy: -22.742
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -46.645
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -528.503617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.503617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.794605 (E_RNA)
where:
Base-Base interactions energy: -395.396
where: short stacking energy: -149.928
Base-Backbone interact. energy: 0.336
local terms energy: -133.734142
where:
bonds (distance) C4'-P energy: -23.181
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -25.464
flat angles P-C4'-P energy: -14.282
tors. eta vs tors. theta energy: -43.239
Dist. restrs. and SS energy: 0.291 (S_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: 323
Temperature: 1.200000
Total energy: -540.244990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.244990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.742943 (E_RNA)
where:
Base-Base interactions energy: -399.914
where: short stacking energy: -153.263
Base-Backbone interact. energy: -0.294
local terms energy: -142.275820
where:
bonds (distance) C4'-P energy: -22.820
bonds (distance) P-C4' energy: -29.177
flat angles C4'-P-C4' energy: -26.383
flat angles P-C4'-P energy: -16.180
tors. eta vs tors. theta energy: -47.715
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -543.546490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.546490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.713810 (E_RNA)
where:
Base-Base interactions energy: -399.372
where: short stacking energy: -154.968
Base-Backbone interact. energy: -0.171
local terms energy: -144.629138
where:
bonds (distance) C4'-P energy: -22.496
bonds (distance) P-C4' energy: -23.303
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -45.104
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -525.421344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.421344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.815137 (E_RNA)
where:
Base-Base interactions energy: -392.913
where: short stacking energy: -152.787
Base-Backbone interact. energy: -0.033
local terms energy: -133.938699
where:
bonds (distance) C4'-P energy: -21.934
bonds (distance) P-C4' energy: -19.093
flat angles C4'-P-C4' energy: -29.656
flat angles P-C4'-P energy: -16.651
tors. eta vs tors. theta energy: -46.605
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -514.714741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.714741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.138659 (E_RNA)
where:
Base-Base interactions energy: -382.063
where: short stacking energy: -142.754
Base-Backbone interact. energy: 1.204
local terms energy: -134.280456
where:
bonds (distance) C4'-P energy: -22.696
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -40.444
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -580.400105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.400105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.689565 (E_RNA)
where:
Base-Base interactions energy: -419.474
where: short stacking energy: -170.529
Base-Backbone interact. energy: -0.044
local terms energy: -161.172091
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -29.470
flat angles C4'-P-C4' energy: -35.395
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -48.344
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -578.692131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.692131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.950823 (E_RNA)
where:
Base-Base interactions energy: -419.969
where: short stacking energy: -166.372
Base-Backbone interact. energy: -0.332
local terms energy: -158.649168
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -33.387
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -568.871467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.871467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.133640 (E_RNA)
where:
Base-Base interactions energy: -417.848
where: short stacking energy: -163.112
Base-Backbone interact. energy: -0.212
local terms energy: -151.073259
where:
bonds (distance) C4'-P energy: -29.425
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -46.223
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -559.938750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.938750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.450695 (E_RNA)
where:
Base-Base interactions energy: -395.580
where: short stacking energy: -153.718
Base-Backbone interact. energy: -0.004
local terms energy: -164.866826
where:
bonds (distance) C4'-P energy: -28.058
bonds (distance) P-C4' energy: -30.414
flat angles C4'-P-C4' energy: -33.240
flat angles P-C4'-P energy: -27.148
tors. eta vs tors. theta energy: -46.006
Dist. restrs. and SS energy: 0.512 (S_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: 324
Temperature: 1.100000
Total energy: -544.905680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.905680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.012050 (E_RNA)
where:
Base-Base interactions energy: -405.189
where: short stacking energy: -154.762
Base-Backbone interact. energy: -0.013
local terms energy: -139.809986
where:
bonds (distance) C4'-P energy: -21.730
bonds (distance) P-C4' energy: -27.429
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -42.732
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -559.398716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.398716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.741726 (E_RNA)
where:
Base-Base interactions energy: -412.203
where: short stacking energy: -165.343
Base-Backbone interact. energy: -0.001
local terms energy: -147.762035
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -19.235
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -47.215
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -540.197546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.197546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.445489 (E_RNA)
where:
Base-Base interactions energy: -397.579
where: short stacking energy: -146.555
Base-Backbone interact. energy: -0.041
local terms energy: -142.825191
where:
bonds (distance) C4'-P energy: -23.128
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -25.826
flat angles P-C4'-P energy: -16.430
tors. eta vs tors. theta energy: -48.059
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -517.116026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.116026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.561843 (E_RNA)
where:
Base-Base interactions energy: -387.284
where: short stacking energy: -147.054
Base-Backbone interact. energy: -0.060
local terms energy: -130.492256
where:
bonds (distance) C4'-P energy: -16.123
bonds (distance) P-C4' energy: -25.062
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -17.892
tors. eta vs tors. theta energy: -39.848
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -525.883526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.883526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.941141 (E_RNA)
where:
Base-Base interactions energy: -396.556
where: short stacking energy: -148.396
Base-Backbone interact. energy: -0.006
local terms energy: -129.379866
where:
bonds (distance) C4'-P energy: -17.579
bonds (distance) P-C4' energy: -20.684
flat angles C4'-P-C4' energy: -26.639
flat angles P-C4'-P energy: -20.839
tors. eta vs tors. theta energy: -43.640
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: 9
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -530.496097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.496097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.023304 (E_RNA)
where:
Base-Base interactions energy: -384.611
where: short stacking energy: -152.988
Base-Backbone interact. energy: -0.002
local terms energy: -147.879957
where:
bonds (distance) C4'-P energy: -21.449
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -48.230
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -590.555282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.555282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.830108 (E_RNA)
where:
Base-Base interactions energy: -429.066
where: short stacking energy: -170.628
Base-Backbone interact. energy: -0.066
local terms energy: -161.698036
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -31.353
flat angles C4'-P-C4' energy: -30.853
flat angles P-C4'-P energy: -22.046
tors. eta vs tors. theta energy: -49.685
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: 2, replica: 6
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -582.042628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.042628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.239967 (E_RNA)
where:
Base-Base interactions energy: -425.524
where: short stacking energy: -171.096
Base-Backbone interact. energy: -0.002
local terms energy: -156.732057
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -23.848
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -26.967
tors. eta vs tors. theta energy: -50.400
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -579.723723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.723723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.816331 (E_RNA)
where:
Base-Base interactions energy: -418.808
where: short stacking energy: -165.077
Base-Backbone interact. energy: -0.001
local terms energy: -161.162465
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -33.819
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -47.510
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -559.190600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.190600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.435285 (E_RNA)
where:
Base-Base interactions energy: -407.465
where: short stacking energy: -163.887
Base-Backbone interact. energy: -0.002
local terms energy: -151.968209
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -30.076
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -47.939
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: 5, replica: 3
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -551.718328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.718328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.914384 (E_RNA)
where:
Base-Base interactions energy: -401.688
where: short stacking energy: -153.372
Base-Backbone interact. energy: -0.143
local terms energy: -150.083852
where:
bonds (distance) C4'-P energy: -23.259
bonds (distance) P-C4' energy: -30.522
flat angles C4'-P-C4' energy: -30.044
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -46.220
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: 6, replica: 5
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -554.693587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.693587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.877399 (E_RNA)
where:
Base-Base interactions energy: -404.156
where: short stacking energy: -154.714
Base-Backbone interact. energy: -0.044
local terms energy: -150.677797
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -32.256
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -46.711
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -545.166072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.166072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.837419 (E_RNA)
where:
Base-Base interactions energy: -402.592
where: short stacking energy: -161.955
Base-Backbone interact. energy: -0.001
local terms energy: -143.245049
where:
bonds (distance) C4'-P energy: -21.963
bonds (distance) P-C4' energy: -17.840
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -24.946
tors. eta vs tors. theta energy: -48.346
Dist. restrs. and SS energy: 0.671 (S_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: 325
Temperature: 1.250000
Total energy: -531.589032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.589032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.297425 (E_RNA)
where:
Base-Base interactions energy: -387.664
where: short stacking energy: -150.871
Base-Backbone interact. energy: -0.049
local terms energy: -144.628955
where:
bonds (distance) C4'-P energy: -23.682
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -28.038
flat angles P-C4'-P energy: -17.897
tors. eta vs tors. theta energy: -47.629
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -517.969491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.969491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.048974 (E_RNA)
where:
Base-Base interactions energy: -388.503
where: short stacking energy: -156.748
Base-Backbone interact. energy: -0.015
local terms energy: -129.530994
where:
bonds (distance) C4'-P energy: -15.462
bonds (distance) P-C4' energy: -21.137
flat angles C4'-P-C4' energy: -30.232
flat angles P-C4'-P energy: -18.167
tors. eta vs tors. theta energy: -44.533
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: 9
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -533.350129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.350129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.172453 (E_RNA)
where:
Base-Base interactions energy: -396.036
where: short stacking energy: -155.864
Base-Backbone interact. energy: -0.409
local terms energy: -137.727870
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -26.105
flat angles C4'-P-C4' energy: -29.591
flat angles P-C4'-P energy: -15.633
tors. eta vs tors. theta energy: -48.029
Dist. restrs. and SS energy: 0.822 (S_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: 326
Temperature: 0.900000
Total energy: -585.589012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.589012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.848505 (E_RNA)
where:
Base-Base interactions energy: -429.361
where: short stacking energy: -168.057
Base-Backbone interact. energy: -0.001
local terms energy: -156.486127
where:
bonds (distance) C4'-P energy: -26.706
bonds (distance) P-C4' energy: -27.766
flat angles C4'-P-C4' energy: -31.546
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -50.982
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -584.853926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.853926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.019318 (E_RNA)
where:
Base-Base interactions energy: -420.001
where: short stacking energy: -163.563
Base-Backbone interact. energy: -0.010
local terms energy: -166.550971
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -30.808
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -52.798
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -567.322548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.322548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.962101 (E_RNA)
where:
Base-Base interactions energy: -407.711
where: short stacking energy: -158.050
Base-Backbone interact. energy: -0.127
local terms energy: -160.123944
where:
bonds (distance) C4'-P energy: -34.463
bonds (distance) P-C4' energy: -23.544
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -24.530
tors. eta vs tors. theta energy: -45.412
Dist. restrs. and SS energy: 0.640 (S_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: 326
Temperature: 1.050000
Total energy: -565.944131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.944131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.160432 (E_RNA)
where:
Base-Base interactions energy: -409.229
where: short stacking energy: -160.134
Base-Backbone interact. energy: -0.002
local terms energy: -156.928817
where:
bonds (distance) C4'-P energy: -30.487
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -29.995
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -47.861
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: 5, replica: 5
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -557.787425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.787425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.012089 (E_RNA)
where:
Base-Base interactions energy: -403.526
where: short stacking energy: -158.979
Base-Backbone interact. energy: -0.002
local terms energy: -154.710683
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -29.059
flat angles C4'-P-C4' energy: -33.374
flat angles P-C4'-P energy: -21.085
tors. eta vs tors. theta energy: -46.149
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -539.721024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.721024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.170057 (E_RNA)
where:
Base-Base interactions energy: -396.965
where: short stacking energy: -155.844
Base-Backbone interact. energy: -0.226
local terms energy: -142.979313
where:
bonds (distance) C4'-P energy: -26.401
bonds (distance) P-C4' energy: -20.929
flat angles C4'-P-C4' energy: -28.599
flat angles P-C4'-P energy: -25.748
tors. eta vs tors. theta energy: -41.303
Dist. restrs. and SS energy: 0.449 (S_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: 326
Temperature: 1.200000
Total energy: -547.733736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.733736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.857870 (E_RNA)
where:
Base-Base interactions energy: -398.611
where: short stacking energy: -156.607
Base-Backbone interact. energy: -0.018
local terms energy: -150.010569
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -46.814
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -525.196794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.196794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.563492 (E_RNA)
where:
Base-Base interactions energy: -388.574
where: short stacking energy: -149.675
Base-Backbone interact. energy: -0.198
local terms energy: -136.791789
where:
bonds (distance) C4'-P energy: -22.933
bonds (distance) P-C4' energy: -23.750
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -42.770
Dist. restrs. and SS energy: 0.367 (S_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: 326
Temperature: 1.300000
Total energy: -518.145418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.145418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.477084 (E_RNA)
where:
Base-Base interactions energy: -385.833
where: short stacking energy: -147.776
Base-Backbone interact. energy: 3.527
local terms energy: -136.872120
where:
bonds (distance) C4'-P energy: -22.084
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -40.427
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -519.344901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.344901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.239925 (E_RNA)
where:
Base-Base interactions energy: -375.775
where: short stacking energy: -146.564
Base-Backbone interact. energy: -0.217
local terms energy: -145.692877
where:
bonds (distance) C4'-P energy: -21.689
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -44.914
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -592.406157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.406157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.534653 (E_RNA)
where:
Base-Base interactions energy: -429.089
where: short stacking energy: -171.008
Base-Backbone interact. energy: -0.007
local terms energy: -163.438006
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -32.188
flat angles C4'-P-C4' energy: -35.077
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -49.560
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: 8
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -578.990649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.990649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.256626 (E_RNA)
where:
Base-Base interactions energy: -416.691
where: short stacking energy: -168.454
Base-Backbone interact. energy: -0.010
local terms energy: -162.555935
where:
bonds (distance) C4'-P energy: -27.851
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -24.105
tors. eta vs tors. theta energy: -49.330
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: 3, replica: 10
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -584.548470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.548470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.950976 (E_RNA)
where:
Base-Base interactions energy: -424.290
where: short stacking energy: -169.411
Base-Backbone interact. energy: -0.002
local terms energy: -160.659076
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -33.090
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -44.994
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -565.101350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.101350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.236535 (E_RNA)
where:
Base-Base interactions energy: -417.349
where: short stacking energy: -161.440
Base-Backbone interact. energy: -0.003
local terms energy: -147.884849
where:
bonds (distance) C4'-P energy: -21.957
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -46.101
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: 5, replica: 5
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -553.600075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.600075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.423137 (E_RNA)
where:
Base-Base interactions energy: -396.268
where: short stacking energy: -161.233
Base-Backbone interact. energy: -0.018
local terms energy: -158.137411
where:
bonds (distance) C4'-P energy: -26.561
bonds (distance) P-C4' energy: -30.330
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -50.894
Dist. restrs. and SS energy: 0.823 (S_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: 327
Temperature: 1.150000
Total energy: -539.730512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.730512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.979005 (E_RNA)
where:
Base-Base interactions energy: -391.128
where: short stacking energy: -149.757
Base-Backbone interact. energy: -0.002
local terms energy: -148.848991
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -28.779
flat angles C4'-P-C4' energy: -32.947
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -45.020
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -529.988872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.988872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.186702 (E_RNA)
where:
Base-Base interactions energy: -395.232
where: short stacking energy: -151.094
Base-Backbone interact. energy: -0.165
local terms energy: -134.789545
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -24.120
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -40.621
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -541.824072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.824072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.291870 (E_RNA)
where:
Base-Base interactions energy: -397.310
where: short stacking energy: -154.357
Base-Backbone interact. energy: -0.136
local terms energy: -144.982690
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -14.920
tors. eta vs tors. theta energy: -50.116
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -528.400092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.400092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.726806 (E_RNA)
where:
Base-Base interactions energy: -388.603
where: short stacking energy: -148.644
Base-Backbone interact. energy: -0.002
local terms energy: -143.928993
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -20.333
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -24.747
tors. eta vs tors. theta energy: -42.098
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.806 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -512.383267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.383267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.114216 (E_RNA)
where:
Base-Base interactions energy: -374.559
where: short stacking energy: -148.290
Base-Backbone interact. energy: -0.011
local terms energy: -140.109625
where:
bonds (distance) C4'-P energy: -22.000
bonds (distance) P-C4' energy: -21.111
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -21.408
tors. eta vs tors. theta energy: -42.895
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -587.881134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.881134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.176239 (E_RNA)
where:
Base-Base interactions energy: -423.960
where: short stacking energy: -172.524
Base-Backbone interact. energy: -0.044
local terms energy: -164.172870
where:
bonds (distance) C4'-P energy: -29.849
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -50.554
Dist. restrs. and SS energy: 0.295 (S_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: 328
Temperature: 0.950000
Total energy: -578.707032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.707032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.915720 (E_RNA)
where:
Base-Base interactions energy: -428.418
where: short stacking energy: -168.146
Base-Backbone interact. energy: -0.001
local terms energy: -151.088261
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -29.657
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -47.898
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -566.174408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.174408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.530319 (E_RNA)
where:
Base-Base interactions energy: -412.747
where: short stacking energy: -162.614
Base-Backbone interact. energy: -0.002
local terms energy: -153.781561
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -46.390
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -566.972560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.972560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.083781 (E_RNA)
where:
Base-Base interactions energy: -405.680
where: short stacking energy: -157.992
Base-Backbone interact. energy: -0.587
local terms energy: -160.817109
where:
bonds (distance) C4'-P energy: -31.028
bonds (distance) P-C4' energy: -24.603
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -47.294
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -554.465623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.465623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.918325 (E_RNA)
where:
Base-Base interactions energy: -398.981
where: short stacking energy: -151.343
Base-Backbone interact. energy: 1.450
local terms energy: -157.387489
where:
bonds (distance) C4'-P energy: -30.040
bonds (distance) P-C4' energy: -30.367
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -44.911
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -544.228675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.228675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.559970 (E_RNA)
where:
Base-Base interactions energy: -396.833
where: short stacking energy: -155.170
Base-Backbone interact. energy: -0.393
local terms energy: -147.333618
where:
bonds (distance) C4'-P energy: -22.693
bonds (distance) P-C4' energy: -29.779
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -42.198
Dist. restrs. and SS energy: 0.331 (S_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: 328
Temperature: 1.200000
Total energy: -535.930391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.930391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.056284 (E_RNA)
where:
Base-Base interactions energy: -391.199
where: short stacking energy: -153.120
Base-Backbone interact. energy: -0.259
local terms energy: -144.598370
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -25.976
flat angles C4'-P-C4' energy: -26.432
flat angles P-C4'-P energy: -19.756
tors. eta vs tors. theta energy: -45.090
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -535.784330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.784330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.004048 (E_RNA)
where:
Base-Base interactions energy: -395.219
where: short stacking energy: -155.871
Base-Backbone interact. energy: -0.219
local terms energy: -140.566008
where:
bonds (distance) C4'-P energy: -18.952
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -29.210
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -43.988
Dist. restrs. and SS energy: 0.220 (S_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: 328
Temperature: 1.300000
Total energy: -513.647947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.647947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.843102 (E_RNA)
where:
Base-Base interactions energy: -376.241
where: short stacking energy: -138.573
Base-Backbone interact. energy: 0.304
local terms energy: -137.906159
where:
bonds (distance) C4'-P energy: -25.285
bonds (distance) P-C4' energy: -20.941
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -40.897
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -516.110143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.110143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.590807 (E_RNA)
where:
Base-Base interactions energy: -376.803
where: short stacking energy: -143.740
Base-Backbone interact. energy: -0.014
local terms energy: -141.773861
where:
bonds (distance) C4'-P energy: -22.119
bonds (distance) P-C4' energy: -27.106
flat angles C4'-P-C4' energy: -29.281
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -42.844
Dist. restrs. and SS energy: 2.481 (S_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: 329
Temperature: 0.900000
Total energy: -591.469704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.469704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.517377 (E_RNA)
where:
Base-Base interactions energy: -427.495
where: short stacking energy: -164.863
Base-Backbone interact. energy: -0.163
local terms energy: -163.953518
where:
bonds (distance) C4'-P energy: -30.023
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -25.565
tors. eta vs tors. theta energy: -48.385
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -574.080052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.080052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.442904 (E_RNA)
where:
Base-Base interactions energy: -427.707
where: short stacking energy: -173.478
Base-Backbone interact. energy: -0.232
local terms energy: -147.114812
where:
bonds (distance) C4'-P energy: -20.602
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -34.185
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -49.175
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -568.653144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.653144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.847419 (E_RNA)
where:
Base-Base interactions energy: -412.863
where: short stacking energy: -160.888
Base-Backbone interact. energy: 1.092
local terms energy: -157.076883
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -23.551
flat angles C4'-P-C4' energy: -35.628
flat angles P-C4'-P energy: -26.012
tors. eta vs tors. theta energy: -45.209
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -566.785332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.785332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.232560 (E_RNA)
where:
Base-Base interactions energy: -412.518
where: short stacking energy: -160.345
Base-Backbone interact. energy: -0.115
local terms energy: -154.600360
where:
bonds (distance) C4'-P energy: -29.063
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -44.303
Dist. restrs. and SS energy: 0.447 (S_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: 329
Temperature: 1.100000
Total energy: -565.597818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.597818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.913181 (E_RNA)
where:
Base-Base interactions energy: -413.639
where: short stacking energy: -158.238
Base-Backbone interact. energy: -0.001
local terms energy: -152.272956
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -44.036
Dist. restrs. and SS energy: 0.315 (S_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: 329
Temperature: 1.150000
Total energy: -545.676408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.676408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.436723 (E_RNA)
where:
Base-Base interactions energy: -397.613
where: short stacking energy: -155.760
Base-Backbone interact. energy: -0.272
local terms energy: -148.552204
where:
bonds (distance) C4'-P energy: -30.265
bonds (distance) P-C4' energy: -21.330
flat angles C4'-P-C4' energy: -28.524
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -47.346
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: 7, replica: 7
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -550.428453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.428453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.514858 (E_RNA)
where:
Base-Base interactions energy: -407.097
where: short stacking energy: -158.156
Base-Backbone interact. energy: -0.003
local terms energy: -143.424753
where:
bonds (distance) C4'-P energy: -30.114
bonds (distance) P-C4' energy: -31.664
flat angles C4'-P-C4' energy: -20.857
flat angles P-C4'-P energy: -16.134
tors. eta vs tors. theta energy: -44.655
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -538.312125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.312125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.710178 (E_RNA)
where:
Base-Base interactions energy: -399.984
where: short stacking energy: -160.325
Base-Backbone interact. energy: -0.327
local terms energy: -138.399435
where:
bonds (distance) C4'-P energy: -16.150
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -31.327
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -46.727
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -515.277068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.277068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.692073 (E_RNA)
where:
Base-Base interactions energy: -391.599
where: short stacking energy: -154.304
Base-Backbone interact. energy: -0.293
local terms energy: -124.921850
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -16.131
flat angles C4'-P-C4' energy: -27.243
flat angles P-C4'-P energy: -15.589
tors. eta vs tors. theta energy: -41.150
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -522.714159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.714159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.114278 (E_RNA)
where:
Base-Base interactions energy: -385.834
where: short stacking energy: -143.871
Base-Backbone interact. energy: -0.186
local terms energy: -139.594320
where:
bonds (distance) C4'-P energy: -18.747
bonds (distance) P-C4' energy: -26.053
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -44.819
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -586.614196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.614196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.646773 (E_RNA)
where:
Base-Base interactions energy: -419.754
where: short stacking energy: -163.139
Base-Backbone interact. energy: -0.239
local terms energy: -167.061836
where:
bonds (distance) C4'-P energy: -28.972
bonds (distance) P-C4' energy: -31.928
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -48.461
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -580.998845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.998845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.162079 (E_RNA)
where:
Base-Base interactions energy: -420.746
where: short stacking energy: -170.147
Base-Backbone interact. energy: -0.029
local terms energy: -160.386972
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -30.973
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -20.249
tors. eta vs tors. theta energy: -49.650
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -570.539321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.539321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.237579 (E_RNA)
where:
Base-Base interactions energy: -413.786
where: short stacking energy: -164.359
Base-Backbone interact. energy: -0.001
local terms energy: -157.754874
where:
bonds (distance) C4'-P energy: -27.174
bonds (distance) P-C4' energy: -30.128
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -48.034
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -565.446423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.446423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.817862 (E_RNA)
where:
Base-Base interactions energy: -415.288
where: short stacking energy: -163.442
Base-Backbone interact. energy: -0.044
local terms energy: -150.485695
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -24.596
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -46.494
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: 5, replica: 1
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -549.946647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.946647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.179175 (E_RNA)
where:
Base-Base interactions energy: -407.625
where: short stacking energy: -159.481
Base-Backbone interact. energy: -0.075
local terms energy: -142.576211
where:
bonds (distance) C4'-P energy: -20.950
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -18.881
tors. eta vs tors. theta energy: -43.970
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -544.964795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.964795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.474136 (E_RNA)
where:
Base-Base interactions energy: -408.080
where: short stacking energy: -152.719
Base-Backbone interact. energy: -0.130
local terms energy: -137.264395
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -16.226
flat angles C4'-P-C4' energy: -31.509
flat angles P-C4'-P energy: -24.310
tors. eta vs tors. theta energy: -43.598
Dist. restrs. and SS energy: 0.509 (S_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: 330
Temperature: 1.200000
Total energy: -542.332462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.332462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.827380 (E_RNA)
where:
Base-Base interactions energy: -396.779
where: short stacking energy: -149.796
Base-Backbone interact. energy: -0.330
local terms energy: -145.718411
where:
bonds (distance) C4'-P energy: -24.905
bonds (distance) P-C4' energy: -26.460
flat angles C4'-P-C4' energy: -27.656
flat angles P-C4'-P energy: -22.296
tors. eta vs tors. theta energy: -44.400
Dist. restrs. and SS energy: 0.495 (S_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: 330
Temperature: 1.250000
Total energy: -538.001360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.001360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.309908 (E_RNA)
where:
Base-Base interactions energy: -399.635
where: short stacking energy: -154.870
Base-Backbone interact. energy: -0.002
local terms energy: -138.673291
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -16.140
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -20.901
tors. eta vs tors. theta energy: -42.547
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: 9, replica: 4
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -537.380378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.380378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.780931 (E_RNA)
where:
Base-Base interactions energy: -393.082
where: short stacking energy: -153.461
Base-Backbone interact. energy: -0.031
local terms energy: -145.521045
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -19.168
flat angles C4'-P-C4' energy: -30.179
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -45.243
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -512.833566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.833566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.212445 (E_RNA)
where:
Base-Base interactions energy: -373.691
where: short stacking energy: -136.833
Base-Backbone interact. energy: -0.305
local terms energy: -141.071436
where:
bonds (distance) C4'-P energy: -25.501
bonds (distance) P-C4' energy: -27.054
flat angles C4'-P-C4' energy: -28.389
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -39.097
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -589.053949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.053949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.184655 (E_RNA)
where:
Base-Base interactions energy: -418.044
where: short stacking energy: -163.407
Base-Backbone interact. energy: -0.005
local terms energy: -171.135408
where:
bonds (distance) C4'-P energy: -31.935
bonds (distance) P-C4' energy: -30.741
flat angles C4'-P-C4' energy: -34.221
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -48.422
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -583.581306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.581306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.685064 (E_RNA)
where:
Base-Base interactions energy: -424.260
where: short stacking energy: -167.538
Base-Backbone interact. energy: -0.169
local terms energy: -159.256094
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -23.797
flat angles C4'-P-C4' energy: -35.334
flat angles P-C4'-P energy: -23.541
tors. eta vs tors. theta energy: -47.928
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -570.756331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.756331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.951239 (E_RNA)
where:
Base-Base interactions energy: -411.410
where: short stacking energy: -159.611
Base-Backbone interact. energy: -0.085
local terms energy: -159.458551
where:
bonds (distance) C4'-P energy: -29.923
bonds (distance) P-C4' energy: -26.224
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -49.312
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -564.382533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.382533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.733222 (E_RNA)
where:
Base-Base interactions energy: -405.714
where: short stacking energy: -159.931
Base-Backbone interact. energy: -0.043
local terms energy: -158.975872
where:
bonds (distance) C4'-P energy: -24.618
bonds (distance) P-C4' energy: -29.832
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -48.401
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: 5, replica: 1
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -562.171568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.171568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.347128 (E_RNA)
where:
Base-Base interactions energy: -407.735
where: short stacking energy: -160.572
Base-Backbone interact. energy: -0.069
local terms energy: -154.542423
where:
bonds (distance) C4'-P energy: -23.858
bonds (distance) P-C4' energy: -29.943
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -18.692
tors. eta vs tors. theta energy: -48.464
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -550.984911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.984911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.372418 (E_RNA)
where:
Base-Base interactions energy: -409.434
where: short stacking energy: -160.649
Base-Backbone interact. energy: -0.250
local terms energy: -142.450016
where:
bonds (distance) C4'-P energy: -23.827
bonds (distance) P-C4' energy: -25.534
flat angles C4'-P-C4' energy: -26.609
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -44.969
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -535.346816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.346816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.525784 (E_RNA)
where:
Base-Base interactions energy: -389.368
where: short stacking energy: -149.612
Base-Backbone interact. energy: -0.005
local terms energy: -146.152772
where:
bonds (distance) C4'-P energy: -22.212
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -27.509
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -45.651
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -539.524321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.524321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.950074 (E_RNA)
where:
Base-Base interactions energy: -391.925
where: short stacking energy: -150.187
Base-Backbone interact. energy: -0.043
local terms energy: -147.982118
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -23.937
tors. eta vs tors. theta energy: -44.296
Dist. restrs. and SS energy: 0.426 (S_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: 331
Temperature: 1.300000
Total energy: -520.573841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.573841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.007922 (E_RNA)
where:
Base-Base interactions energy: -397.454
where: short stacking energy: -149.263
Base-Backbone interact. energy: -0.005
local terms energy: -123.548709
where:
bonds (distance) C4'-P energy: -19.661
bonds (distance) P-C4' energy: -23.989
flat angles C4'-P-C4' energy: -19.763
flat angles P-C4'-P energy: -16.308
tors. eta vs tors. theta energy: -43.828
Dist. restrs. and SS energy: 0.434 (S_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: 331
Temperature: 1.350000
Total energy: -503.734587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.734587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.545627 (E_RNA)
where:
Base-Base interactions energy: -373.631
where: short stacking energy: -144.909
Base-Backbone interact. energy: 0.402
local terms energy: -133.316496
where:
bonds (distance) C4'-P energy: -29.785
bonds (distance) P-C4' energy: -23.672
flat angles C4'-P-C4' energy: -22.874
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -44.171
Dist. restrs. and SS energy: 2.811 (S_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: 332
Temperature: 0.900000
Total energy: -590.314590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.314590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.495872 (E_RNA)
where:
Base-Base interactions energy: -426.319
where: short stacking energy: -164.108
Base-Backbone interact. energy: -0.157
local terms energy: -164.020206
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -27.003
tors. eta vs tors. theta energy: -47.127
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: 2, replica: 8
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -577.179982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.179982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.591652 (E_RNA)
where:
Base-Base interactions energy: -417.636
where: short stacking energy: -169.537
Base-Backbone interact. energy: -0.284
local terms energy: -160.658158
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -30.769
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -49.562
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -570.395846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.395846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.902363 (E_RNA)
where:
Base-Base interactions energy: -412.525
where: short stacking energy: -156.337
Base-Backbone interact. energy: -0.522
local terms energy: -159.779186
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -23.555
flat angles C4'-P-C4' energy: -35.657
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -51.437
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -560.899962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.899962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.132592 (E_RNA)
where:
Base-Base interactions energy: -405.612
where: short stacking energy: -159.060
Base-Backbone interact. energy: -0.007
local terms energy: -155.513535
where:
bonds (distance) C4'-P energy: -21.677
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -24.718
tors. eta vs tors. theta energy: -48.084
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -557.357106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.357106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.652641 (E_RNA)
where:
Base-Base interactions energy: -409.644
where: short stacking energy: -156.849
Base-Backbone interact. energy: -0.678
local terms energy: -147.330206
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -29.844
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -46.291
Dist. restrs. and SS energy: 0.296 (S_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: 332
Temperature: 1.150000
Total energy: -549.123349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.123349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.222441 (E_RNA)
where:
Base-Base interactions energy: -404.402
where: short stacking energy: -157.640
Base-Backbone interact. energy: -0.037
local terms energy: -144.784145
where:
bonds (distance) C4'-P energy: -29.257
bonds (distance) P-C4' energy: -23.703
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -45.612
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -532.249221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.249221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.850111 (E_RNA)
where:
Base-Base interactions energy: -398.831
where: short stacking energy: -154.086
Base-Backbone interact. energy: -0.200
local terms energy: -133.819501
where:
bonds (distance) C4'-P energy: -24.759
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -19.286
tors. eta vs tors. theta energy: -43.955
Dist. restrs. and SS energy: 0.601 (S_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: 332
Temperature: 1.250000
Total energy: -545.125590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.125590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.219648 (E_RNA)
where:
Base-Base interactions energy: -403.423
where: short stacking energy: -150.856
Base-Backbone interact. energy: -0.008
local terms energy: -145.105218
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -26.727
flat angles C4'-P-C4' energy: -30.918
flat angles P-C4'-P energy: -23.530
tors. eta vs tors. theta energy: -47.406
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.316 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -509.620589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.620589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.024449 (E_RNA)
where:
Base-Base interactions energy: -385.726
where: short stacking energy: -144.653
Base-Backbone interact. energy: -0.014
local terms energy: -125.259911
where:
bonds (distance) C4'-P energy: -16.434
bonds (distance) P-C4' energy: -22.215
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -9.874
tors. eta vs tors. theta energy: -46.107
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -528.004083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.004083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.532398 (E_RNA)
where:
Base-Base interactions energy: -387.140
where: short stacking energy: -146.579
Base-Backbone interact. energy: -0.005
local terms energy: -141.386904
where:
bonds (distance) C4'-P energy: -21.399
bonds (distance) P-C4' energy: -23.766
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -43.804
Dist. restrs. and SS energy: 0.528 (S_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: 333
Temperature: 0.900000
Total energy: -588.138303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.138303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.533336 (E_RNA)
where:
Base-Base interactions energy: -426.506
where: short stacking energy: -167.323
Base-Backbone interact. energy: -0.213
local terms energy: -161.845127
where:
bonds (distance) C4'-P energy: -28.163
bonds (distance) P-C4' energy: -29.493
flat angles C4'-P-C4' energy: -33.083
flat angles P-C4'-P energy: -21.423
tors. eta vs tors. theta energy: -49.683
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -574.232678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.232678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.495160 (E_RNA)
where:
Base-Base interactions energy: -419.920
where: short stacking energy: -163.181
Base-Backbone interact. energy: -0.157
local terms energy: -155.157841
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -33.110
flat angles C4'-P-C4' energy: -32.825
flat angles P-C4'-P energy: -19.719
tors. eta vs tors. theta energy: -45.431
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -580.476929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.476929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.537213 (E_RNA)
where:
Base-Base interactions energy: -419.166
where: short stacking energy: -164.439
Base-Backbone interact. energy: -0.002
local terms energy: -161.402192
where:
bonds (distance) C4'-P energy: -25.655
bonds (distance) P-C4' energy: -31.947
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -49.500
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -563.836218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.836218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.122940 (E_RNA)
where:
Base-Base interactions energy: -409.586
where: short stacking energy: -160.879
Base-Backbone interact. energy: -0.000
local terms energy: -154.623624
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -26.192
tors. eta vs tors. theta energy: -45.535
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -555.909576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.909576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.133152 (E_RNA)
where:
Base-Base interactions energy: -403.453
where: short stacking energy: -153.614
Base-Backbone interact. energy: -0.283
local terms energy: -152.397315
where:
bonds (distance) C4'-P energy: -26.118
bonds (distance) P-C4' energy: -28.351
flat angles C4'-P-C4' energy: -27.105
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -45.358
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -550.022159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.022159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.265185 (E_RNA)
where:
Base-Base interactions energy: -401.106
where: short stacking energy: -158.284
Base-Backbone interact. energy: -0.006
local terms energy: -150.261721
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -31.679
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -48.607
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -553.151581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.151581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.501613 (E_RNA)
where:
Base-Base interactions energy: -414.748
where: short stacking energy: -162.131
Base-Backbone interact. energy: -0.241
local terms energy: -138.512600
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -20.739
flat angles C4'-P-C4' energy: -28.410
flat angles P-C4'-P energy: -18.007
tors. eta vs tors. theta energy: -45.988
Dist. restrs. and SS energy: 0.350 (S_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: 333
Temperature: 1.250000
Total energy: -517.869429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.869429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.492185 (E_RNA)
where:
Base-Base interactions energy: -378.569
where: short stacking energy: -141.387
Base-Backbone interact. energy: -0.163
local terms energy: -140.101865
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -25.288
flat angles C4'-P-C4' energy: -28.665
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -40.030
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -529.815942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.815942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.423447 (E_RNA)
where:
Base-Base interactions energy: -388.370
where: short stacking energy: -150.358
Base-Backbone interact. energy: -0.002
local terms energy: -147.227816
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -24.293
flat angles C4'-P-C4' energy: -29.144
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -46.830
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.177 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -517.125980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.125980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.159260 (E_RNA)
where:
Base-Base interactions energy: -376.102
where: short stacking energy: -141.972
Base-Backbone interact. energy: -0.011
local terms energy: -142.046551
where:
bonds (distance) C4'-P energy: -24.246
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -16.484
tors. eta vs tors. theta energy: -43.215
Dist. restrs. and SS energy: 1.033 (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: 5
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -585.379988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.379988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.500201 (E_RNA)
where:
Base-Base interactions energy: -429.052
where: short stacking energy: -171.700
Base-Backbone interact. energy: -0.013
local terms energy: -156.434836
where:
bonds (distance) C4'-P energy: -30.163
bonds (distance) P-C4' energy: -26.207
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -46.787
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -582.002095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.002095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.238790 (E_RNA)
where:
Base-Base interactions energy: -415.566
where: short stacking energy: -168.177
Base-Backbone interact. energy: -0.003
local terms energy: -166.669710
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -31.852
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -25.665
tors. eta vs tors. theta energy: -49.506
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: 7
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -573.266432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.266432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.559585 (E_RNA)
where:
Base-Base interactions energy: -420.590
where: short stacking energy: -163.472
Base-Backbone interact. energy: -0.575
local terms energy: -152.395300
where:
bonds (distance) C4'-P energy: -30.574
bonds (distance) P-C4' energy: -31.484
flat angles C4'-P-C4' energy: -27.705
flat angles P-C4'-P energy: -18.903
tors. eta vs tors. theta energy: -43.730
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -565.507085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.507085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.590065 (E_RNA)
where:
Base-Base interactions energy: -418.398
where: short stacking energy: -162.790
Base-Backbone interact. energy: 0.046
local terms energy: -147.238048
where:
bonds (distance) C4'-P energy: -19.305
bonds (distance) P-C4' energy: -24.146
flat angles C4'-P-C4' energy: -32.221
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -46.236
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: 5, replica: 10
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -556.242005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.242005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.518991 (E_RNA)
where:
Base-Base interactions energy: -411.933
where: short stacking energy: -162.385
Base-Backbone interact. energy: -0.287
local terms energy: -144.298483
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -26.013
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -46.980
Dist. restrs. and SS energy: 0.277 (S_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: 334
Temperature: 1.150000
Total energy: -548.220675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.220675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.488523 (E_RNA)
where:
Base-Base interactions energy: -405.109
where: short stacking energy: -157.465
Base-Backbone interact. energy: -0.818
local terms energy: -142.561658
where:
bonds (distance) C4'-P energy: -20.488
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -20.336
tors. eta vs tors. theta energy: -46.006
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -525.344978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.344978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.547345 (E_RNA)
where:
Base-Base interactions energy: -402.480
where: short stacking energy: -151.586
Base-Backbone interact. energy: 8.733
local terms energy: -135.587199
where:
bonds (distance) C4'-P energy: -17.657
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -34.257
flat angles P-C4'-P energy: -16.425
tors. eta vs tors. theta energy: -38.967
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.786 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -550.812306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.812306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.595267 (E_RNA)
where:
Base-Base interactions energy: -393.836
where: short stacking energy: -150.437
Base-Backbone interact. energy: -0.001
local terms energy: -157.757787
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -45.507
Dist. restrs. and SS energy: 0.783 (S_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: 334
Temperature: 1.300000
Total energy: -514.905091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.905091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.355779 (E_RNA)
where:
Base-Base interactions energy: -374.957
where: short stacking energy: -142.071
Base-Backbone interact. energy: 0.258
local terms energy: -140.657144
where:
bonds (distance) C4'-P energy: -25.816
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -31.482
flat angles P-C4'-P energy: -14.701
tors. eta vs tors. theta energy: -39.452
Dist. restrs. and SS energy: 0.451 (S_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: 334
Temperature: 1.350000
Total energy: -523.075999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.075999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.754658 (E_RNA)
where:
Base-Base interactions energy: -377.527
where: short stacking energy: -146.060
Base-Backbone interact. energy: -0.169
local terms energy: -146.923783
where:
bonds (distance) C4'-P energy: -28.024
bonds (distance) P-C4' energy: -24.791
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -43.303
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -586.130581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.130581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.367562 (E_RNA)
where:
Base-Base interactions energy: -423.728
where: short stacking energy: -166.424
Base-Backbone interact. energy: -0.002
local terms energy: -162.944825
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -30.077
flat angles C4'-P-C4' energy: -33.902
flat angles P-C4'-P energy: -25.996
tors. eta vs tors. theta energy: -47.176
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -579.932118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.932118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.977312 (E_RNA)
where:
Base-Base interactions energy: -425.584
where: short stacking energy: -173.510
Base-Backbone interact. energy: -0.045
local terms energy: -154.797971
where:
bonds (distance) C4'-P energy: -21.258
bonds (distance) P-C4' energy: -24.065
flat angles C4'-P-C4' energy: -36.055
flat angles P-C4'-P energy: -22.414
tors. eta vs tors. theta energy: -51.004
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -564.138918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.138918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.341818 (E_RNA)
where:
Base-Base interactions energy: -411.945
where: short stacking energy: -163.108
Base-Backbone interact. energy: -0.004
local terms energy: -152.392285
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -25.185
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -49.818
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -564.518581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.518581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.703485 (E_RNA)
where:
Base-Base interactions energy: -413.266
where: short stacking energy: -165.221
Base-Backbone interact. energy: -0.160
local terms energy: -151.607680
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -17.230
tors. eta vs tors. theta energy: -49.400
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -552.134285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.134285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.538917 (E_RNA)
where:
Base-Base interactions energy: -402.768
where: short stacking energy: -152.946
Base-Backbone interact. energy: -0.074
local terms energy: -149.697386
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -27.231
flat angles P-C4'-P energy: -24.207
tors. eta vs tors. theta energy: -43.651
Dist. restrs. and SS energy: 0.405 (S_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: 335
Temperature: 1.150000
Total energy: -539.995662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.995662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.109016 (E_RNA)
where:
Base-Base interactions energy: -399.372
where: short stacking energy: -147.624
Base-Backbone interact. energy: -0.115
local terms energy: -141.928006
where:
bonds (distance) C4'-P energy: -27.464
bonds (distance) P-C4' energy: -19.036
flat angles C4'-P-C4' energy: -27.999
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -42.192
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -540.652137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.652137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.094611 (E_RNA)
where:
Base-Base interactions energy: -395.578
where: short stacking energy: -153.395
Base-Backbone interact. energy: -0.001
local terms energy: -145.515665
where:
bonds (distance) C4'-P energy: -22.302
bonds (distance) P-C4' energy: -27.230
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -45.381
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: 8, replica: 3
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -519.912748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.912748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.688488 (E_RNA)
where:
Base-Base interactions energy: -393.231
where: short stacking energy: -154.139
Base-Backbone interact. energy: -0.077
local terms energy: -127.380055
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -18.265
flat angles C4'-P-C4' energy: -26.030
flat angles P-C4'-P energy: -15.444
tors. eta vs tors. theta energy: -44.010
Dist. restrs. and SS energy: 0.776 (S_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: 335
Temperature: 1.300000
Total energy: -527.607821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.607821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.948339 (E_RNA)
where:
Base-Base interactions energy: -393.323
where: short stacking energy: -157.767
Base-Backbone interact. energy: -0.004
local terms energy: -134.621350
where:
bonds (distance) C4'-P energy: -30.598
bonds (distance) P-C4' energy: -20.157
flat angles C4'-P-C4' energy: -20.376
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -42.554
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: 10, replica: 4
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -521.522578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.522578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.952806 (E_RNA)
where:
Base-Base interactions energy: -391.341
where: short stacking energy: -153.193
Base-Backbone interact. energy: -0.004
local terms energy: -132.779210
where:
bonds (distance) C4'-P energy: -19.376
bonds (distance) P-C4' energy: -17.468
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -46.040
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -583.738890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.738890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.046576 (E_RNA)
where:
Base-Base interactions energy: -421.550
where: short stacking energy: -171.773
Base-Backbone interact. energy: -0.000
local terms energy: -162.933079
where:
bonds (distance) C4'-P energy: -25.501
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -33.046
flat angles P-C4'-P energy: -26.880
tors. eta vs tors. theta energy: -49.794
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -587.674338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.674338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.086150 (E_RNA)
where:
Base-Base interactions energy: -423.906
where: short stacking energy: -167.127
Base-Backbone interact. energy: -0.001
local terms energy: -164.530937
where:
bonds (distance) C4'-P energy: -29.308
bonds (distance) P-C4' energy: -26.075
flat angles C4'-P-C4' energy: -35.782
flat angles P-C4'-P energy: -24.544
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -574.505263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.505263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.788950 (E_RNA)
where:
Base-Base interactions energy: -415.143
where: short stacking energy: -163.432
Base-Backbone interact. energy: -1.094
local terms energy: -158.552502
where:
bonds (distance) C4'-P energy: -24.623
bonds (distance) P-C4' energy: -27.878
flat angles C4'-P-C4' energy: -34.849
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -50.249
Dist. restrs. and SS energy: 0.284 (S_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: 336
Temperature: 1.050000
Total energy: -575.274353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.274353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.354025 (E_RNA)
where:
Base-Base interactions energy: -416.932
where: short stacking energy: -172.471
Base-Backbone interact. energy: -0.123
local terms energy: -159.763421
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -29.072
flat angles P-C4'-P energy: -28.924
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -564.932243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.932243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.066583 (E_RNA)
where:
Base-Base interactions energy: -407.542
where: short stacking energy: -154.322
Base-Backbone interact. energy: -0.007
local terms energy: -158.091670
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -25.412
tors. eta vs tors. theta energy: -48.900
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -546.841092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.841092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.907029 (E_RNA)
where:
Base-Base interactions energy: -406.731
where: short stacking energy: -160.686
Base-Backbone interact. energy: -0.212
local terms energy: -139.963776
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -21.429
flat angles C4'-P-C4' energy: -29.232
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -43.558
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -540.904539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.904539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.096151 (E_RNA)
where:
Base-Base interactions energy: -401.151
where: short stacking energy: -158.112
Base-Backbone interact. energy: -0.005
local terms energy: -139.939609
where:
bonds (distance) C4'-P energy: -21.189
bonds (distance) P-C4' energy: -23.303
flat angles C4'-P-C4' energy: -28.830
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -45.450
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -536.750311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.750311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.352302 (E_RNA)
where:
Base-Base interactions energy: -394.730
where: short stacking energy: -152.989
Base-Backbone interact. energy: -0.361
local terms energy: -142.260738
where:
bonds (distance) C4'-P energy: -25.399
bonds (distance) P-C4' energy: -24.685
flat angles C4'-P-C4' energy: -28.026
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -47.402
Dist. restrs. and SS energy: 0.602 (S_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: 336
Temperature: 1.300000
Total energy: -521.902337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.902337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.001390 (E_RNA)
where:
Base-Base interactions energy: -394.394
where: short stacking energy: -150.974
Base-Backbone interact. energy: -0.203
local terms energy: -129.380261
where:
bonds (distance) C4'-P energy: -20.068
bonds (distance) P-C4' energy: -16.185
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -42.951
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -521.109140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.109140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.824224 (E_RNA)
where:
Base-Base interactions energy: -378.787
where: short stacking energy: -146.502
Base-Backbone interact. energy: -0.192
local terms energy: -142.845173
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -23.646
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -44.525
Dist. restrs. and SS energy: 0.715 (S_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: 337
Temperature: 0.900000
Total energy: -581.474394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.474394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.519813 (E_RNA)
where:
Base-Base interactions energy: -430.159
where: short stacking energy: -171.995
Base-Backbone interact. energy: -0.001
local terms energy: -152.845559
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -20.516
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -47.773
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -580.957614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.957614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.124484 (E_RNA)
where:
Base-Base interactions energy: -421.763
where: short stacking energy: -166.327
Base-Backbone interact. energy: -0.004
local terms energy: -159.356557
where:
bonds (distance) C4'-P energy: -26.278
bonds (distance) P-C4' energy: -28.703
flat angles C4'-P-C4' energy: -32.008
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -49.312
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: 3, replica: 6
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -570.847608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.847608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.913105 (E_RNA)
where:
Base-Base interactions energy: -415.405
where: short stacking energy: -165.576
Base-Backbone interact. energy: -0.246
local terms energy: -155.262781
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -49.578
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: 8
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -568.103406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.103406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.325231 (E_RNA)
where:
Base-Base interactions energy: -418.532
where: short stacking energy: -167.849
Base-Backbone interact. energy: -0.001
local terms energy: -149.792652
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -23.069
flat angles C4'-P-C4' energy: -30.850
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -50.523
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: 5, replica: 9
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -564.551515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.551515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.847878 (E_RNA)
where:
Base-Base interactions energy: -411.177
where: short stacking energy: -161.026
Base-Backbone interact. energy: -0.286
local terms energy: -153.384799
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -24.786
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -47.714
Dist. restrs. and SS energy: 0.296 (S_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: 337
Temperature: 1.150000
Total energy: -546.943756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.943756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.254606 (E_RNA)
where:
Base-Base interactions energy: -398.559
where: short stacking energy: -145.813
Base-Backbone interact. energy: -0.001
local terms energy: -148.695292
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -25.022
tors. eta vs tors. theta energy: -44.431
Dist. restrs. and SS energy: 0.311 (S_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: 337
Temperature: 1.200000
Total energy: -547.486942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.486942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.500306 (E_RNA)
where:
Base-Base interactions energy: -401.641
where: short stacking energy: -152.766
Base-Backbone interact. energy: -0.004
local terms energy: -145.855678
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -30.408
flat angles C4'-P-C4' energy: -30.706
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: -45.511
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -534.014053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.014053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.092639 (E_RNA)
where:
Base-Base interactions energy: -397.565
where: short stacking energy: -154.184
Base-Backbone interact. energy: 0.069
local terms energy: -137.150369
where:
bonds (distance) C4'-P energy: -20.286
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -27.273
flat angles P-C4'-P energy: -25.236
tors. eta vs tors. theta energy: -44.258
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -536.367998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.367998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.857270 (E_RNA)
where:
Base-Base interactions energy: -391.249
where: short stacking energy: -150.256
Base-Backbone interact. energy: -0.132
local terms energy: -145.476671
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -28.317
flat angles C4'-P-C4' energy: -29.780
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -42.535
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -510.642947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.642947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.349047 (E_RNA)
where:
Base-Base interactions energy: -378.804
where: short stacking energy: -144.651
Base-Backbone interact. energy: -0.103
local terms energy: -132.442575
where:
bonds (distance) C4'-P energy: -19.543
bonds (distance) P-C4' energy: -23.046
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -42.462
Dist. restrs. and SS energy: 0.706 (S_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: 338
Temperature: 0.900000
Total energy: -583.453081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.453081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.852374 (E_RNA)
where:
Base-Base interactions energy: -424.963
where: short stacking energy: -172.547
Base-Backbone interact. energy: -0.002
local terms energy: -158.887171
where:
bonds (distance) C4'-P energy: -25.017
bonds (distance) P-C4' energy: -29.058
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -48.364
Dist. restrs. and SS energy: 0.399 (S_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: 338
Temperature: 0.950000
Total energy: -571.332104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.332104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.463142 (E_RNA)
where:
Base-Base interactions energy: -415.514
where: short stacking energy: -165.266
Base-Backbone interact. energy: -0.164
local terms energy: -156.213838
where:
bonds (distance) C4'-P energy: -20.644
bonds (distance) P-C4' energy: -29.648
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -47.686
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -564.374118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.374118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.836000 (E_RNA)
where:
Base-Base interactions energy: -414.132
where: short stacking energy: -163.345
Base-Backbone interact. energy: -0.001
local terms energy: -150.791855
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -24.386
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -47.154
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -569.114020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.114020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.426767 (E_RNA)
where:
Base-Base interactions energy: -423.052
where: short stacking energy: -163.740
Base-Backbone interact. energy: -0.001
local terms energy: -146.843391
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -32.225
flat angles C4'-P-C4' energy: -27.123
flat angles P-C4'-P energy: -20.321
tors. eta vs tors. theta energy: -45.332
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -558.684887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.684887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.123470 (E_RNA)
where:
Base-Base interactions energy: -406.563
where: short stacking energy: -159.665
Base-Backbone interact. energy: -0.002
local terms energy: -152.558507
where:
bonds (distance) C4'-P energy: -28.653
bonds (distance) P-C4' energy: -21.899
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -45.308
Dist. restrs. and SS energy: 0.439 (S_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: 338
Temperature: 1.150000
Total energy: -540.622738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.622738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.104263 (E_RNA)
where:
Base-Base interactions energy: -399.708
where: short stacking energy: -151.692
Base-Backbone interact. energy: -0.001
local terms energy: -142.047273
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -23.052
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -44.437
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -549.916008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.916008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.450443 (E_RNA)
where:
Base-Base interactions energy: -394.161
where: short stacking energy: -151.387
Base-Backbone interact. energy: -0.054
local terms energy: -156.235731
where:
bonds (distance) C4'-P energy: -29.072
bonds (distance) P-C4' energy: -25.494
flat angles C4'-P-C4' energy: -31.624
flat angles P-C4'-P energy: -26.256
tors. eta vs tors. theta energy: -43.790
Dist. restrs. and SS energy: 0.534 (S_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: 338
Temperature: 1.250000
Total energy: -534.876222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.876222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.528563 (E_RNA)
where:
Base-Base interactions energy: -387.730
where: short stacking energy: -149.056
Base-Backbone interact. energy: -0.242
local terms energy: -147.556830
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -29.775
flat angles C4'-P-C4' energy: -23.250
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -47.482
Dist. restrs. and SS energy: 0.652 (S_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: 338
Temperature: 1.300000
Total energy: -509.523079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.523079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.818558 (E_RNA)
where:
Base-Base interactions energy: -377.230
where: short stacking energy: -144.684
Base-Backbone interact. energy: -0.002
local terms energy: -132.586745
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -17.592
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -19.378
tors. eta vs tors. theta energy: -44.458
Dist. restrs. and SS energy: 0.295 (S_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: 338
Temperature: 1.350000
Total energy: -524.695707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.695707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.000285 (E_RNA)
where:
Base-Base interactions energy: -389.263
where: short stacking energy: -149.073
Base-Backbone interact. energy: 1.062
local terms energy: -137.241746
where:
bonds (distance) C4'-P energy: -21.998
bonds (distance) P-C4' energy: -23.448
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -18.225
tors. eta vs tors. theta energy: -44.440
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -585.084653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.084653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.197825 (E_RNA)
where:
Base-Base interactions energy: -427.021
where: short stacking energy: -168.348
Base-Backbone interact. energy: -0.529
local terms energy: -157.648059
where:
bonds (distance) C4'-P energy: -21.976
bonds (distance) P-C4' energy: -33.641
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -47.555
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: 2, replica: 8
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -571.659172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.659172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.870845 (E_RNA)
where:
Base-Base interactions energy: -417.944
where: short stacking energy: -168.144
Base-Backbone interact. energy: -0.004
local terms energy: -155.192623
where:
bonds (distance) C4'-P energy: -20.901
bonds (distance) P-C4' energy: -33.867
flat angles C4'-P-C4' energy: -31.674
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -46.287
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -572.603863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.603863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.948964 (E_RNA)
where:
Base-Base interactions energy: -414.035
where: short stacking energy: -165.814
Base-Backbone interact. energy: -0.027
local terms energy: -160.762730
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -25.000
flat angles C4'-P-C4' energy: -35.924
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -50.079
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -568.498231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.498231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.587886 (E_RNA)
where:
Base-Base interactions energy: -415.254
where: short stacking energy: -161.731
Base-Backbone interact. energy: -0.001
local terms energy: -153.333225
where:
bonds (distance) C4'-P energy: -22.554
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -46.326
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: 339
Temperature: 1.100000
Total energy: -566.068893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.068893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.318416 (E_RNA)
where:
Base-Base interactions energy: -405.333
where: short stacking energy: -155.976
Base-Backbone interact. energy: -0.044
local terms energy: -161.642081
where:
bonds (distance) C4'-P energy: -22.862
bonds (distance) P-C4' energy: -33.885
flat angles C4'-P-C4' energy: -34.162
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -46.768
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -539.651015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.651015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.806178 (E_RNA)
where:
Base-Base interactions energy: -401.191
where: short stacking energy: -150.352
Base-Backbone interact. energy: -0.097
local terms energy: -138.518424
where:
bonds (distance) C4'-P energy: -21.761
bonds (distance) P-C4' energy: -26.629
flat angles C4'-P-C4' energy: -26.533
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -41.345
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: 7, replica: 9
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -540.594214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.594214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.512071 (E_RNA)
where:
Base-Base interactions energy: -395.418
where: short stacking energy: -160.241
Base-Backbone interact. energy: -0.003
local terms energy: -146.090865
where:
bonds (distance) C4'-P energy: -27.432
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -27.525
flat angles P-C4'-P energy: -18.756
tors. eta vs tors. theta energy: -47.610
Dist. restrs. and SS energy: 0.918 (S_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: 339
Temperature: 1.250000
Total energy: -529.962057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.962057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.118575 (E_RNA)
where:
Base-Base interactions energy: -394.849
where: short stacking energy: -149.412
Base-Backbone interact. energy: -0.299
local terms energy: -135.301320
where:
bonds (distance) C4'-P energy: -26.634
bonds (distance) P-C4' energy: -18.590
flat angles C4'-P-C4' energy: -26.370
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -44.860
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -507.044125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.044125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.507220 (E_RNA)
where:
Base-Base interactions energy: -371.944
where: short stacking energy: -142.240
Base-Backbone interact. energy: -0.594
local terms energy: -134.968627
where:
bonds (distance) C4'-P energy: -20.967
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -27.250
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -42.504
Dist. restrs. and SS energy: 0.463 (S_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: 339
Temperature: 1.350000
Total energy: -527.993082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.993082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.299216 (E_RNA)
where:
Base-Base interactions energy: -386.671
where: short stacking energy: -148.618
Base-Backbone interact. energy: 2.129
local terms energy: -146.709410
where:
bonds (distance) C4'-P energy: -22.514
bonds (distance) P-C4' energy: -26.522
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -19.998
tors. eta vs tors. theta energy: -47.071
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.952 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -585.341503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.341503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.411264 (E_RNA)
where:
Base-Base interactions energy: -424.427
where: short stacking energy: -163.052
Base-Backbone interact. energy: -0.000
local terms energy: -160.983713
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -27.493
tors. eta vs tors. theta energy: -47.412
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: 2, replica: 8
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -582.798688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.798688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.092916 (E_RNA)
where:
Base-Base interactions energy: -420.418
where: short stacking energy: -169.178
Base-Backbone interact. energy: -0.002
local terms energy: -162.828736
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -26.556
tors. eta vs tors. theta energy: -50.169
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -571.243711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.243711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.373112 (E_RNA)
where:
Base-Base interactions energy: -409.273
where: short stacking energy: -160.174
Base-Backbone interact. energy: -0.169
local terms energy: -161.931427
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -32.715
flat angles C4'-P-C4' energy: -30.548
flat angles P-C4'-P energy: -24.750
tors. eta vs tors. theta energy: -45.838
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -566.972207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.972207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.152248 (E_RNA)
where:
Base-Base interactions energy: -413.669
where: short stacking energy: -161.041
Base-Backbone interact. energy: -0.084
local terms energy: -154.270030
where:
bonds (distance) C4'-P energy: -27.188
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -31.740
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -49.296
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -535.192210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.192210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.031561 (E_RNA)
where:
Base-Base interactions energy: -392.392
where: short stacking energy: -155.381
Base-Backbone interact. energy: -0.023
local terms energy: -143.616812
where:
bonds (distance) C4'-P energy: -24.292
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -15.120
tors. eta vs tors. theta energy: -46.268
Dist. restrs. and SS energy: 0.839 (S_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: 340
Temperature: 1.150000
Total energy: -547.422561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.422561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.519227 (E_RNA)
where:
Base-Base interactions energy: -399.905
where: short stacking energy: -154.550
Base-Backbone interact. energy: -0.001
local terms energy: -147.613420
where:
bonds (distance) C4'-P energy: -29.763
bonds (distance) P-C4' energy: -23.593
flat angles C4'-P-C4' energy: -28.025
flat angles P-C4'-P energy: -19.435
tors. eta vs tors. theta energy: -46.798
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: 9
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -543.251909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.251909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.831279 (E_RNA)
where:
Base-Base interactions energy: -390.385
where: short stacking energy: -153.307
Base-Backbone interact. energy: -0.045
local terms energy: -153.401205
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -46.934
Dist. restrs. and SS energy: 0.579 (S_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: 340
Temperature: 1.250000
Total energy: -525.941858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.941858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.500384 (E_RNA)
where:
Base-Base interactions energy: -386.364
where: short stacking energy: -146.802
Base-Backbone interact. energy: -0.007
local terms energy: -140.130073
where:
bonds (distance) C4'-P energy: -20.000
bonds (distance) P-C4' energy: -27.512
flat angles C4'-P-C4' energy: -26.794
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -41.580
Dist. restrs. and SS energy: 0.559 (S_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: 340
Temperature: 1.300000
Total energy: -520.251102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.251102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.554281 (E_RNA)
where:
Base-Base interactions energy: -377.105
where: short stacking energy: -143.817
Base-Backbone interact. energy: 1.033
local terms energy: -145.679518
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -31.413
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -14.271
tors. eta vs tors. theta energy: -44.071
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -500.539623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.539623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.968451 (E_RNA)
where:
Base-Base interactions energy: -379.937
where: short stacking energy: -147.890
Base-Backbone interact. energy: -0.186
local terms energy: -121.351739
where:
bonds (distance) C4'-P energy: -11.332
bonds (distance) P-C4' energy: -18.220
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -21.045
tors. eta vs tors. theta energy: -40.998
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -597.236547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.236547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.453782 (E_RNA)
where:
Base-Base interactions energy: -427.007
where: short stacking energy: -169.112
Base-Backbone interact. energy: -0.005
local terms energy: -170.441042
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -31.525
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -28.314
tors. eta vs tors. theta energy: -49.703
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: 2, replica: 5
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -570.144307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.144307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.296318 (E_RNA)
where:
Base-Base interactions energy: -421.206
where: short stacking energy: -166.720
Base-Backbone interact. energy: -0.004
local terms energy: -149.086474
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -22.837
flat angles C4'-P-C4' energy: -32.356
flat angles P-C4'-P energy: -25.040
tors. eta vs tors. theta energy: -48.634
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: 3, replica: 8
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -579.233645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.233645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.402434 (E_RNA)
where:
Base-Base interactions energy: -416.988
where: short stacking energy: -161.854
Base-Backbone interact. energy: -0.486
local terms energy: -161.927983
where:
bonds (distance) C4'-P energy: -23.925
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -35.284
flat angles P-C4'-P energy: -26.789
tors. eta vs tors. theta energy: -50.891
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -568.347897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.347897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.901850 (E_RNA)
where:
Base-Base interactions energy: -415.738
where: short stacking energy: -165.568
Base-Backbone interact. energy: -0.000
local terms energy: -153.163361
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -46.694
Dist. restrs. and SS energy: 0.554 (S_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: 341
Temperature: 1.100000
Total energy: -539.228073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.228073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.799968 (E_RNA)
where:
Base-Base interactions energy: -403.514
where: short stacking energy: -158.422
Base-Backbone interact. energy: -0.058
local terms energy: -136.227536
where:
bonds (distance) C4'-P energy: -22.284
bonds (distance) P-C4' energy: -21.197
flat angles C4'-P-C4' energy: -29.226
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -39.409
Dist. restrs. and SS energy: 0.572 (S_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: 341
Temperature: 1.150000
Total energy: -551.524606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.524606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.888964 (E_RNA)
where:
Base-Base interactions energy: -398.692
where: short stacking energy: -148.409
Base-Backbone interact. energy: -0.076
local terms energy: -153.121046
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -46.888
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -538.846413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.846413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.539739 (E_RNA)
where:
Base-Base interactions energy: -388.295
where: short stacking energy: -153.794
Base-Backbone interact. energy: -0.003
local terms energy: -151.240831
where:
bonds (distance) C4'-P energy: -19.568
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -47.812
Dist. restrs. and SS energy: 0.693 (S_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: 341
Temperature: 1.250000
Total energy: -519.329596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.329596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.610920 (E_RNA)
where:
Base-Base interactions energy: -385.600
where: short stacking energy: -150.272
Base-Backbone interact. energy: -0.011
local terms energy: -134.462753
where:
bonds (distance) C4'-P energy: -17.545
bonds (distance) P-C4' energy: -23.682
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -17.058
tors. eta vs tors. theta energy: -46.142
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -540.179271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.179271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.235658 (E_RNA)
where:
Base-Base interactions energy: -398.616
where: short stacking energy: -154.583
Base-Backbone interact. energy: -0.002
local terms energy: -142.617543
where:
bonds (distance) C4'-P energy: -22.990
bonds (distance) P-C4' energy: -23.263
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -42.890
Dist. restrs. and SS energy: 1.056 (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: 2
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -494.233385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.233385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.476962 (E_RNA)
where:
Base-Base interactions energy: -369.906
where: short stacking energy: -139.708
Base-Backbone interact. energy: -0.418
local terms energy: -124.153021
where:
bonds (distance) C4'-P energy: -21.652
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -23.169
flat angles P-C4'-P energy: -15.524
tors. eta vs tors. theta energy: -38.065
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -583.713132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.713132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.971464 (E_RNA)
where:
Base-Base interactions energy: -416.241
where: short stacking energy: -159.703
Base-Backbone interact. energy: -0.123
local terms energy: -167.608286
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -50.723
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -583.029549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.029549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.598596 (E_RNA)
where:
Base-Base interactions energy: -422.019
where: short stacking energy: -168.816
Base-Backbone interact. energy: -0.122
local terms energy: -161.457603
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -27.629
flat angles C4'-P-C4' energy: -34.956
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 0.569 (S_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: 342
Temperature: 1.000000
Total energy: -578.463060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.463060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.605422 (E_RNA)
where:
Base-Base interactions energy: -417.483
where: short stacking energy: -162.365
Base-Backbone interact. energy: -0.058
local terms energy: -161.064020
where:
bonds (distance) C4'-P energy: -29.852
bonds (distance) P-C4' energy: -32.906
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -19.053
tors. eta vs tors. theta energy: -46.739
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -566.934516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.934516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.144222 (E_RNA)
where:
Base-Base interactions energy: -409.203
where: short stacking energy: -160.847
Base-Backbone interact. energy: -0.003
local terms energy: -157.937983
where:
bonds (distance) C4'-P energy: -28.896
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -20.406
tors. eta vs tors. theta energy: -48.353
Dist. restrs. and SS energy: 0.210 (S_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: 342
Temperature: 1.100000
Total energy: -556.995561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.995561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.216081 (E_RNA)
where:
Base-Base interactions energy: -405.726
where: short stacking energy: -161.039
Base-Backbone interact. energy: -0.041
local terms energy: -151.448909
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -25.520
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -21.187
tors. eta vs tors. theta energy: -48.094
Dist. restrs. and SS energy: 0.221 (S_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: 342
Temperature: 1.150000
Total energy: -550.236115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.236115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.585541 (E_RNA)
where:
Base-Base interactions energy: -406.807
where: short stacking energy: -165.391
Base-Backbone interact. energy: -0.002
local terms energy: -143.777006
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -22.353
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -46.872
Dist. restrs. and SS energy: 0.349 (S_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: 342
Temperature: 1.200000
Total energy: -537.524370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.524370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.797117 (E_RNA)
where:
Base-Base interactions energy: -401.177
where: short stacking energy: -156.576
Base-Backbone interact. energy: -0.004
local terms energy: -136.969563
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -20.377
flat angles C4'-P-C4' energy: -28.025
flat angles P-C4'-P energy: -15.483
tors. eta vs tors. theta energy: -46.055
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -542.792858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.792858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.015375 (E_RNA)
where:
Base-Base interactions energy: -392.488
where: short stacking energy: -154.364
Base-Backbone interact. energy: -0.003
local terms energy: -150.524819
where:
bonds (distance) C4'-P energy: -22.119
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -28.349
tors. eta vs tors. theta energy: -47.375
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -503.476407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.476407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.321402 (E_RNA)
where:
Base-Base interactions energy: -382.755
where: short stacking energy: -148.617
Base-Backbone interact. energy: -0.062
local terms energy: -121.504005
where:
bonds (distance) C4'-P energy: -20.135
bonds (distance) P-C4' energy: -17.042
flat angles C4'-P-C4' energy: -25.126
flat angles P-C4'-P energy: -18.604
tors. eta vs tors. theta energy: -40.597
Dist. restrs. and SS energy: 0.845 (S_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: 342
Temperature: 1.350000
Total energy: -512.753570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.753570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.215173 (E_RNA)
where:
Base-Base interactions energy: -390.011
where: short stacking energy: -153.717
Base-Backbone interact. energy: -0.108
local terms energy: -124.529406
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -24.707
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -45.235
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -586.976586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.976586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.985487 (E_RNA)
where:
Base-Base interactions energy: -419.636
where: short stacking energy: -165.550
Base-Backbone interact. energy: -0.005
local terms energy: -167.365376
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -34.467
flat angles P-C4'-P energy: -25.159
tors. eta vs tors. theta energy: -51.166
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -579.030174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.030174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.275316 (E_RNA)
where:
Base-Base interactions energy: -417.400
where: short stacking energy: -165.639
Base-Backbone interact. energy: -0.001
local terms energy: -162.120895
where:
bonds (distance) C4'-P energy: -28.468
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -31.593
flat angles P-C4'-P energy: -24.560
tors. eta vs tors. theta energy: -50.084
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -578.018030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.018030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.226096 (E_RNA)
where:
Base-Base interactions energy: -421.691
where: short stacking energy: -167.668
Base-Backbone interact. energy: -0.067
local terms energy: -157.321182
where:
bonds (distance) C4'-P energy: -23.208
bonds (distance) P-C4' energy: -31.502
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -50.234
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -566.633825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.633825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.877493 (E_RNA)
where:
Base-Base interactions energy: -408.017
where: short stacking energy: -155.313
Base-Backbone interact. energy: -0.002
local terms energy: -158.858801
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -28.734
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -49.111
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -561.712177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.712177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.801455 (E_RNA)
where:
Base-Base interactions energy: -411.801
where: short stacking energy: -159.883
Base-Backbone interact. energy: -0.001
local terms energy: -149.999469
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -25.608
flat angles C4'-P-C4' energy: -27.981
flat angles P-C4'-P energy: -24.610
tors. eta vs tors. theta energy: -47.282
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: 1
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -550.740954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.740954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.062471 (E_RNA)
where:
Base-Base interactions energy: -411.324
where: short stacking energy: -164.817
Base-Backbone interact. energy: -0.042
local terms energy: -139.696732
where:
bonds (distance) C4'-P energy: -11.663
bonds (distance) P-C4' energy: -27.208
flat angles C4'-P-C4' energy: -28.573
flat angles P-C4'-P energy: -25.050
tors. eta vs tors. theta energy: -47.203
Dist. restrs. and SS energy: 0.322 (S_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: 343
Temperature: 1.200000
Total energy: -532.763392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.763392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.392079 (E_RNA)
where:
Base-Base interactions energy: -396.118
where: short stacking energy: -152.200
Base-Backbone interact. energy: -0.066
local terms energy: -137.207680
where:
bonds (distance) C4'-P energy: -22.643
bonds (distance) P-C4' energy: -22.129
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -16.477
tors. eta vs tors. theta energy: -43.663
Dist. restrs. and SS energy: 0.629 (S_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: 343
Temperature: 1.250000
Total energy: -529.197340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.197340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.704244 (E_RNA)
where:
Base-Base interactions energy: -392.803
where: short stacking energy: -147.695
Base-Backbone interact. energy: -0.012
local terms energy: -136.889449
where:
bonds (distance) C4'-P energy: -21.155
bonds (distance) P-C4' energy: -25.735
flat angles C4'-P-C4' energy: -25.092
flat angles P-C4'-P energy: -18.668
tors. eta vs tors. theta energy: -46.240
Dist. restrs. and SS energy: 0.507 (S_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: 343
Temperature: 1.300000
Total energy: -533.312333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.312333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.595826 (E_RNA)
where:
Base-Base interactions energy: -386.530
where: short stacking energy: -143.860
Base-Backbone interact. energy: -0.086
local terms energy: -146.980226
where:
bonds (distance) C4'-P energy: -27.496
bonds (distance) P-C4' energy: -22.882
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -44.291
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: 10, replica: 4
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -512.589679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.589679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.202376 (E_RNA)
where:
Base-Base interactions energy: -381.656
where: short stacking energy: -149.652
Base-Backbone interact. energy: 0.199
local terms energy: -131.745864
where:
bonds (distance) C4'-P energy: -26.499
bonds (distance) P-C4' energy: -21.628
flat angles C4'-P-C4' energy: -22.198
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -41.097
Dist. restrs. and SS energy: 0.613 (S_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: 344
Temperature: 0.900000
Total energy: -578.348950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.348950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.562833 (E_RNA)
where:
Base-Base interactions energy: -414.405
where: short stacking energy: -161.686
Base-Backbone interact. energy: -0.045
local terms energy: -164.651832
where:
bonds (distance) C4'-P energy: -26.905
bonds (distance) P-C4' energy: -32.418
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -46.973
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -585.408304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.408304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.481941 (E_RNA)
where:
Base-Base interactions energy: -423.542
where: short stacking energy: -167.711
Base-Backbone interact. energy: -0.002
local terms energy: -161.938713
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -31.446
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -23.643
tors. eta vs tors. theta energy: -50.973
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: 3, replica: 6
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -572.308081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.308081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.472499 (E_RNA)
where:
Base-Base interactions energy: -417.065
where: short stacking energy: -163.927
Base-Backbone interact. energy: -0.123
local terms energy: -155.284742
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -26.226
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -49.222
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: 4, replica: 7
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -571.879668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.879668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.053032 (E_RNA)
where:
Base-Base interactions energy: -420.166
where: short stacking energy: -161.462
Base-Backbone interact. energy: -0.002
local terms energy: -151.884490
where:
bonds (distance) C4'-P energy: -18.998
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -48.410
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: 5, replica: 1
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -554.725920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.725920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.380645 (E_RNA)
where:
Base-Base interactions energy: -403.267
where: short stacking energy: -158.226
Base-Backbone interact. energy: -0.629
local terms energy: -151.485175
where:
bonds (distance) C4'-P energy: -25.550
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -47.885
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -546.213860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.213860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.390669 (E_RNA)
where:
Base-Base interactions energy: -394.089
where: short stacking energy: -154.035
Base-Backbone interact. energy: -0.001
local terms energy: -152.301412
where:
bonds (distance) C4'-P energy: -23.126
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -44.281
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -527.890234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.890234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.343568 (E_RNA)
where:
Base-Base interactions energy: -396.091
where: short stacking energy: -152.503
Base-Backbone interact. energy: -0.003
local terms energy: -132.249312
where:
bonds (distance) C4'-P energy: -15.979
bonds (distance) P-C4' energy: -26.850
flat angles C4'-P-C4' energy: -24.906
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -45.960
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -530.034152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.034152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.571584 (E_RNA)
where:
Base-Base interactions energy: -394.768
where: short stacking energy: -159.114
Base-Backbone interact. energy: -0.409
local terms energy: -135.394070
where:
bonds (distance) C4'-P energy: -17.047
bonds (distance) P-C4' energy: -21.660
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -18.910
tors. eta vs tors. theta energy: -48.296
Dist. restrs. and SS energy: 0.537 (S_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: 344
Temperature: 1.300000
Total energy: -527.841368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.841368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.140113 (E_RNA)
where:
Base-Base interactions energy: -394.774
where: short stacking energy: -151.410
Base-Backbone interact. energy: -0.010
local terms energy: -133.356779
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -30.757
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -45.672
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -525.492965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.346437 (E_RNA)
where:
Base-Base interactions energy: -398.040
where: short stacking energy: -157.875
Base-Backbone interact. energy: -0.130
local terms energy: -128.290147
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -16.816
flat angles C4'-P-C4' energy: -27.709
flat angles P-C4'-P energy: -16.470
tors. eta vs tors. theta energy: -45.507
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -595.682091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.682091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.900803 (E_RNA)
where:
Base-Base interactions energy: -427.345
where: short stacking energy: -166.671
Base-Backbone interact. energy: -0.002
local terms energy: -169.225566
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -31.967
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -51.242
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -580.198826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.198826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.312050 (E_RNA)
where:
Base-Base interactions energy: -424.424
where: short stacking energy: -164.011
Base-Backbone interact. energy: -0.307
local terms energy: -155.580692
where:
bonds (distance) C4'-P energy: -19.768
bonds (distance) P-C4' energy: -31.581
flat angles C4'-P-C4' energy: -32.639
flat angles P-C4'-P energy: -26.538
tors. eta vs tors. theta energy: -45.056
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: 3, replica: 6
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -572.768016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.768016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.031127 (E_RNA)
where:
Base-Base interactions energy: -414.462
where: short stacking energy: -157.154
Base-Backbone interact. energy: -0.001
local terms energy: -158.708759
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -33.616
flat angles P-C4'-P energy: -26.042
tors. eta vs tors. theta energy: -45.690
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -564.187873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.187873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.350375 (E_RNA)
where:
Base-Base interactions energy: -410.588
where: short stacking energy: -160.866
Base-Backbone interact. energy: -0.003
local terms energy: -154.235696
where:
bonds (distance) C4'-P energy: -25.209
bonds (distance) P-C4' energy: -24.479
flat angles C4'-P-C4' energy: -33.511
flat angles P-C4'-P energy: -26.724
tors. eta vs tors. theta energy: -44.313
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -544.062044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.062044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.160348 (E_RNA)
where:
Base-Base interactions energy: -396.371
where: short stacking energy: -151.607
Base-Backbone interact. energy: -0.088
local terms energy: -147.701786
where:
bonds (distance) C4'-P energy: -23.369
bonds (distance) P-C4' energy: -29.857
flat angles C4'-P-C4' energy: -28.452
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -44.942
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -550.551000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.551000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.812156 (E_RNA)
where:
Base-Base interactions energy: -408.669
where: short stacking energy: -163.953
Base-Backbone interact. energy: -0.002
local terms energy: -142.141936
where:
bonds (distance) C4'-P energy: -20.823
bonds (distance) P-C4' energy: -23.690
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -43.999
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -528.838628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.838628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.281755 (E_RNA)
where:
Base-Base interactions energy: -388.705
where: short stacking energy: -145.468
Base-Backbone interact. energy: -0.008
local terms energy: -140.890860
where:
bonds (distance) C4'-P energy: -21.809
bonds (distance) P-C4' energy: -23.398
flat angles C4'-P-C4' energy: -31.690
flat angles P-C4'-P energy: -21.589
tors. eta vs tors. theta energy: -42.406
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -536.353469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.353469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.752405 (E_RNA)
where:
Base-Base interactions energy: -395.733
where: short stacking energy: -159.559
Base-Backbone interact. energy: -0.001
local terms energy: -142.040872
where:
bonds (distance) C4'-P energy: -25.503
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -13.950
tors. eta vs tors. theta energy: -44.347
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -521.042972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.042972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.394729 (E_RNA)
where:
Base-Base interactions energy: -386.371
where: short stacking energy: -152.676
Base-Backbone interact. energy: -0.041
local terms energy: -134.983111
where:
bonds (distance) C4'-P energy: -19.748
bonds (distance) P-C4' energy: -21.697
flat angles C4'-P-C4' energy: -31.315
flat angles P-C4'-P energy: -18.250
tors. eta vs tors. theta energy: -43.973
Dist. restrs. and SS energy: 0.352 (S_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: 345
Temperature: 1.350000
Total energy: -511.902502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.902502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.556290 (E_RNA)
where:
Base-Base interactions energy: -387.922
where: short stacking energy: -155.445
Base-Backbone interact. energy: -0.168
local terms energy: -125.466535
where:
bonds (distance) C4'-P energy: -13.594
bonds (distance) P-C4' energy: -19.765
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -43.056
Dist. restrs. and SS energy: 1.654 (S_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: 346
Temperature: 0.900000
Total energy: -586.656039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.656039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.724818 (E_RNA)
where:
Base-Base interactions energy: -422.084
where: short stacking energy: -168.347
Base-Backbone interact. energy: -0.206
local terms energy: -164.434893
where:
bonds (distance) C4'-P energy: -24.879
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -34.418
flat angles P-C4'-P energy: -26.033
tors. eta vs tors. theta energy: -49.208
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -582.614133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.614133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.662722 (E_RNA)
where:
Base-Base interactions energy: -421.224
where: short stacking energy: -165.504
Base-Backbone interact. energy: -0.001
local terms energy: -161.868180
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -24.744
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -27.210
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -578.523085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.523085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.760840 (E_RNA)
where:
Base-Base interactions energy: -415.717
where: short stacking energy: -168.655
Base-Backbone interact. energy: -0.045
local terms energy: -162.998926
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -25.191
flat angles C4'-P-C4' energy: -34.684
flat angles P-C4'-P energy: -25.592
tors. eta vs tors. theta energy: -50.093
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -561.018030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.018030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.351742 (E_RNA)
where:
Base-Base interactions energy: -415.866
where: short stacking energy: -166.219
Base-Backbone interact. energy: -0.292
local terms energy: -147.178529
where:
bonds (distance) C4'-P energy: -27.714
bonds (distance) P-C4' energy: -24.028
flat angles C4'-P-C4' energy: -31.048
flat angles P-C4'-P energy: -14.156
tors. eta vs tors. theta energy: -50.232
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -559.957800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.957800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.291070 (E_RNA)
where:
Base-Base interactions energy: -411.093
where: short stacking energy: -157.401
Base-Backbone interact. energy: -0.013
local terms energy: -149.185150
where:
bonds (distance) C4'-P energy: -22.264
bonds (distance) P-C4' energy: -25.391
flat angles C4'-P-C4' energy: -34.037
flat angles P-C4'-P energy: -22.160
tors. eta vs tors. theta energy: -45.333
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: 6, replica: 1
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -555.738416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.738416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.191284 (E_RNA)
where:
Base-Base interactions energy: -408.606
where: short stacking energy: -155.720
Base-Backbone interact. energy: -0.379
local terms energy: -147.206422
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -24.712
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -46.274
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -550.316149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.316149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.764758 (E_RNA)
where:
Base-Base interactions energy: -405.793
where: short stacking energy: -156.560
Base-Backbone interact. energy: -0.010
local terms energy: -145.538283
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -27.844
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -17.809
tors. eta vs tors. theta energy: -47.493
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -530.809440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.809440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.032940 (E_RNA)
where:
Base-Base interactions energy: -388.223
where: short stacking energy: -146.880
Base-Backbone interact. energy: -0.011
local terms energy: -144.634734
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -24.239
flat angles C4'-P-C4' energy: -26.886
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -42.018
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -523.525112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.525112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.733179 (E_RNA)
where:
Base-Base interactions energy: -382.821
where: short stacking energy: -142.634
Base-Backbone interact. energy: -0.432
local terms energy: -140.480279
where:
bonds (distance) C4'-P energy: -18.153
bonds (distance) P-C4' energy: -21.114
flat angles C4'-P-C4' energy: -33.404
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -45.064
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -512.947890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.947890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.391879 (E_RNA)
where:
Base-Base interactions energy: -381.459
where: short stacking energy: -144.168
Base-Backbone interact. energy: -0.662
local terms energy: -131.270622
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -21.129
flat angles C4'-P-C4' energy: -22.917
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -45.018
Dist. restrs. and SS energy: 0.444 (S_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: 347
Temperature: 0.900000
Total energy: -585.869113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.869113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.115651 (E_RNA)
where:
Base-Base interactions energy: -414.533
where: short stacking energy: -165.363
Base-Backbone interact. energy: -0.000
local terms energy: -171.872416
where:
bonds (distance) C4'-P energy: -31.053
bonds (distance) P-C4' energy: -29.814
flat angles C4'-P-C4' energy: -35.712
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -50.618
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -573.151704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.151704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.387853 (E_RNA)
where:
Base-Base interactions energy: -425.724
where: short stacking energy: -165.879
Base-Backbone interact. energy: -0.299
local terms energy: -149.466551
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -26.145
flat angles P-C4'-P energy: -23.383
tors. eta vs tors. theta energy: -48.538
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -564.471413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.471413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.811756 (E_RNA)
where:
Base-Base interactions energy: -411.105
where: short stacking energy: -162.036
Base-Backbone interact. energy: -0.662
local terms energy: -153.045337
where:
bonds (distance) C4'-P energy: -26.353
bonds (distance) P-C4' energy: -24.046
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -24.467
tors. eta vs tors. theta energy: -45.629
Dist. restrs. and SS energy: 0.340 (S_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: 347
Temperature: 1.050000
Total energy: -562.478529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.478529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.812184 (E_RNA)
where:
Base-Base interactions energy: -411.411
where: short stacking energy: -162.078
Base-Backbone interact. energy: -0.028
local terms energy: -151.373145
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -26.073
flat angles C4'-P-C4' energy: -27.882
flat angles P-C4'-P energy: -27.168
tors. eta vs tors. theta energy: -45.808
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -540.504750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.504750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.153123 (E_RNA)
where:
Base-Base interactions energy: -402.753
where: short stacking energy: -152.600
Base-Backbone interact. energy: -0.056
local terms energy: -138.343861
where:
bonds (distance) C4'-P energy: -20.381
bonds (distance) P-C4' energy: -19.859
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -25.494
tors. eta vs tors. theta energy: -41.469
Dist. restrs. and SS energy: 0.648 (S_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: 347
Temperature: 1.150000
Total energy: -551.370594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.370594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.731341 (E_RNA)
where:
Base-Base interactions energy: -408.378
where: short stacking energy: -157.532
Base-Backbone interact. energy: -0.005
local terms energy: -143.348282
where:
bonds (distance) C4'-P energy: -24.249
bonds (distance) P-C4' energy: -18.538
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -21.999
tors. eta vs tors. theta energy: -45.768
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -545.693953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.693953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.288565 (E_RNA)
where:
Base-Base interactions energy: -398.083
where: short stacking energy: -155.214
Base-Backbone interact. energy: -0.321
local terms energy: -149.006740
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -24.250
flat angles C4'-P-C4' energy: -34.187
flat angles P-C4'-P energy: -17.928
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -531.165708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.165708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.856104 (E_RNA)
where:
Base-Base interactions energy: -389.430
where: short stacking energy: -149.929
Base-Backbone interact. energy: -0.488
local terms energy: -144.029552
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -25.015
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -46.073
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -527.876118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.876118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.419503 (E_RNA)
where:
Base-Base interactions energy: -387.524
where: short stacking energy: -145.386
Base-Backbone interact. energy: -0.002
local terms energy: -142.058916
where:
bonds (distance) C4'-P energy: -19.012
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -45.350
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -493.977012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.977012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.103982 (E_RNA)
where:
Base-Base interactions energy: -364.977
where: short stacking energy: -138.302
Base-Backbone interact. energy: -0.138
local terms energy: -129.989210
where:
bonds (distance) C4'-P energy: -26.327
bonds (distance) P-C4' energy: -17.017
flat angles C4'-P-C4' energy: -26.295
flat angles P-C4'-P energy: -18.282
tors. eta vs tors. theta energy: -42.069
Dist. restrs. and SS energy: 1.127 (S_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: 348
Temperature: 0.900000
Total energy: -584.013377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.013377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.397329 (E_RNA)
where:
Base-Base interactions energy: -428.494
where: short stacking energy: -171.491
Base-Backbone interact. energy: -0.227
local terms energy: -157.235598
where:
bonds (distance) C4'-P energy: -32.916
bonds (distance) P-C4' energy: -22.729
flat angles C4'-P-C4' energy: -30.051
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -47.700
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -574.061563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.061563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.352873 (E_RNA)
where:
Base-Base interactions energy: -412.114
where: short stacking energy: -162.173
Base-Backbone interact. energy: -0.008
local terms energy: -164.021120
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -32.684
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -48.935
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -568.480518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.480518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.597137 (E_RNA)
where:
Base-Base interactions energy: -414.368
where: short stacking energy: -158.711
Base-Backbone interact. energy: -0.012
local terms energy: -154.216966
where:
bonds (distance) C4'-P energy: -23.478
bonds (distance) P-C4' energy: -30.263
flat angles C4'-P-C4' energy: -29.752
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -47.764
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: 4, replica: 7
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -562.047071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.047071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.491141 (E_RNA)
where:
Base-Base interactions energy: -409.785
where: short stacking energy: -157.172
Base-Backbone interact. energy: -0.501
local terms energy: -152.205295
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -23.278
flat angles C4'-P-C4' energy: -33.262
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -47.065
Dist. restrs. and SS energy: 0.444 (S_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: 348
Temperature: 1.100000
Total energy: -552.977562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.977562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.502672 (E_RNA)
where:
Base-Base interactions energy: -407.224
where: short stacking energy: -160.696
Base-Backbone interact. energy: -0.290
local terms energy: -146.916245
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -21.994
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -48.928
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -531.497770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.497770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.891427 (E_RNA)
where:
Base-Base interactions energy: -404.550
where: short stacking energy: -154.419
Base-Backbone interact. energy: -0.096
local terms energy: -127.245128
where:
bonds (distance) C4'-P energy: -18.340
bonds (distance) P-C4' energy: -21.182
flat angles C4'-P-C4' energy: -25.200
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -42.563
Dist. restrs. and SS energy: 0.394 (S_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: 348
Temperature: 1.200000
Total energy: -544.972027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.972027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.072468 (E_RNA)
where:
Base-Base interactions energy: -405.018
where: short stacking energy: -158.919
Base-Backbone interact. energy: -0.001
local terms energy: -140.570864
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -24.577
flat angles C4'-P-C4' energy: -31.075
flat angles P-C4'-P energy: -15.593
tors. eta vs tors. theta energy: -47.822
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -538.709380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.709380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.305363 (E_RNA)
where:
Base-Base interactions energy: -390.138
where: short stacking energy: -153.316
Base-Backbone interact. energy: -0.000
local terms energy: -149.167090
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -45.721
Dist. restrs. and SS energy: 0.596 (S_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: 348
Temperature: 1.300000
Total energy: -535.592340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.592340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.236334 (E_RNA)
where:
Base-Base interactions energy: -393.152
where: short stacking energy: -155.572
Base-Backbone interact. energy: -0.242
local terms energy: -143.469420
where:
bonds (distance) C4'-P energy: -22.589
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -27.479
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -43.196
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -519.107641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.107641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.793372 (E_RNA)
where:
Base-Base interactions energy: -374.649
where: short stacking energy: -144.944
Base-Backbone interact. energy: -0.084
local terms energy: -145.060544
where:
bonds (distance) C4'-P energy: -25.655
bonds (distance) P-C4' energy: -20.950
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -20.595
tors. eta vs tors. theta energy: -46.334
Dist. restrs. and SS energy: 0.686 (S_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: 349
Temperature: 0.900000
Total energy: -582.915343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.915343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.014657 (E_RNA)
where:
Base-Base interactions energy: -421.315
where: short stacking energy: -167.721
Base-Backbone interact. energy: -0.002
local terms energy: -162.654676
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -33.017
flat angles C4'-P-C4' energy: -33.565
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -582.547824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.547824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.671146 (E_RNA)
where:
Base-Base interactions energy: -427.194
where: short stacking energy: -166.579
Base-Backbone interact. energy: -0.002
local terms energy: -155.476061
where:
bonds (distance) C4'-P energy: -28.435
bonds (distance) P-C4' energy: -31.405
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -17.380
tors. eta vs tors. theta energy: -47.518
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: 3, replica: 8
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -576.166225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.166225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.405192 (E_RNA)
where:
Base-Base interactions energy: -416.496
where: short stacking energy: -171.810
Base-Backbone interact. energy: -0.007
local terms energy: -160.014631
where:
bonds (distance) C4'-P energy: -25.458
bonds (distance) P-C4' energy: -30.048
flat angles C4'-P-C4' energy: -28.583
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -49.557
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -567.058862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.058862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.129148 (E_RNA)
where:
Base-Base interactions energy: -413.333
where: short stacking energy: -162.222
Base-Backbone interact. energy: 0.366
local terms energy: -154.549975
where:
bonds (distance) C4'-P energy: -23.485
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -20.821
tors. eta vs tors. theta energy: -48.462
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -569.469742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.469742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.878554 (E_RNA)
where:
Base-Base interactions energy: -413.468
where: short stacking energy: -163.058
Base-Backbone interact. energy: -0.003
local terms energy: -156.408225
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -49.967
Dist. restrs. and SS energy: 0.409 (S_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: 349
Temperature: 1.150000
Total energy: -549.573134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.573134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.621787 (E_RNA)
where:
Base-Base interactions energy: -401.146
where: short stacking energy: -157.203
Base-Backbone interact. energy: -0.050
local terms energy: -148.425901
where:
bonds (distance) C4'-P energy: -23.028
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -42.838
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -547.028597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.028597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.503677 (E_RNA)
where:
Base-Base interactions energy: -400.565
where: short stacking energy: -156.093
Base-Backbone interact. energy: -0.084
local terms energy: -146.855126
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -25.665
flat angles C4'-P-C4' energy: -26.433
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -44.457
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -517.118957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.118957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.159815 (E_RNA)
where:
Base-Base interactions energy: -375.692
where: short stacking energy: -139.604
Base-Backbone interact. energy: 0.732
local terms energy: -143.200667
where:
bonds (distance) C4'-P energy: -19.584
bonds (distance) P-C4' energy: -25.308
flat angles C4'-P-C4' energy: -32.402
flat angles P-C4'-P energy: -21.988
tors. eta vs tors. theta energy: -43.919
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -527.317930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.317930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.633884 (E_RNA)
where:
Base-Base interactions energy: -400.748
where: short stacking energy: -151.728
Base-Backbone interact. energy: -0.239
local terms energy: -126.646011
where:
bonds (distance) C4'-P energy: -16.604
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -25.853
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -43.671
Dist. restrs. and SS energy: 0.316 (S_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: 349
Temperature: 1.350000
Total energy: -519.390590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.390590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.520839 (E_RNA)
where:
Base-Base interactions energy: -382.394
where: short stacking energy: -153.544
Base-Backbone interact. energy: -0.310
local terms energy: -136.817303
where:
bonds (distance) C4'-P energy: -22.717
bonds (distance) P-C4' energy: -23.654
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -42.337
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -582.194293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.194293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.314433 (E_RNA)
where:
Base-Base interactions energy: -416.533
where: short stacking energy: -166.045
Base-Backbone interact. energy: -0.044
local terms energy: -165.987065
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -34.971
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -26.666
tors. eta vs tors. theta energy: -48.616
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -577.116220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.116220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.521206 (E_RNA)
where:
Base-Base interactions energy: -413.963
where: short stacking energy: -162.413
Base-Backbone interact. energy: -0.003
local terms energy: -163.555536
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -34.902
flat angles P-C4'-P energy: -27.128
tors. eta vs tors. theta energy: -47.414
Dist. restrs. and SS energy: 0.405 (S_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: 350
Temperature: 1.000000
Total energy: -567.460227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.460227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.586965 (E_RNA)
where:
Base-Base interactions energy: -416.232
where: short stacking energy: -160.745
Base-Backbone interact. energy: -0.225
local terms energy: -151.129764
where:
bonds (distance) C4'-P energy: -24.409
bonds (distance) P-C4' energy: -26.233
flat angles C4'-P-C4' energy: -33.655
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -48.142
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -562.352227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.352227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.469986 (E_RNA)
where:
Base-Base interactions energy: -408.091
where: short stacking energy: -160.318
Base-Backbone interact. energy: -0.129
local terms energy: -154.249810
where:
bonds (distance) C4'-P energy: -26.754
bonds (distance) P-C4' energy: -33.429
flat angles C4'-P-C4' energy: -28.250
flat angles P-C4'-P energy: -18.738
tors. eta vs tors. theta energy: -47.079
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -564.816605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.816605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.224628 (E_RNA)
where:
Base-Base interactions energy: -405.801
where: short stacking energy: -157.005
Base-Backbone interact. energy: -0.092
local terms energy: -159.331929
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -30.033
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -21.821
tors. eta vs tors. theta energy: -46.286
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -550.905497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.344769 (E_RNA)
where:
Base-Base interactions energy: -411.816
where: short stacking energy: -156.404
Base-Backbone interact. energy: -0.042
local terms energy: -139.486506
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -20.941
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -42.291
Dist. restrs. and SS energy: 0.439 (S_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: 350
Temperature: 1.200000
Total energy: -541.970439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.970439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.591335 (E_RNA)
where:
Base-Base interactions energy: -396.697
where: short stacking energy: -152.531
Base-Backbone interact. energy: -0.017
local terms energy: -146.096222
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -43.974
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -535.885206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.885206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.077807 (E_RNA)
where:
Base-Base interactions energy: -395.989
where: short stacking energy: -154.422
Base-Backbone interact. energy: -0.019
local terms energy: -140.069978
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -23.992
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -12.577
tors. eta vs tors. theta energy: -47.173
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: 9, replica: 10
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -529.976707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.976707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.558158 (E_RNA)
where:
Base-Base interactions energy: -389.890
where: short stacking energy: -148.168
Base-Backbone interact. energy: -0.002
local terms energy: -140.665616
where:
bonds (distance) C4'-P energy: -22.413
bonds (distance) P-C4' energy: -22.533
flat angles C4'-P-C4' energy: -29.869
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -48.982
Dist. restrs. and SS energy: 0.581 (S_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: 350
Temperature: 1.350000
Total energy: -518.923064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.923064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.534625 (E_RNA)
where:
Base-Base interactions energy: -381.763
where: short stacking energy: -149.255
Base-Backbone interact. energy: -0.002
local terms energy: -137.769865
where:
bonds (distance) C4'-P energy: -19.467
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -26.728
flat angles P-C4'-P energy: -15.154
tors. eta vs tors. theta energy: -47.414
Dist. restrs. and SS energy: 0.612 (S_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: 351
Temperature: 0.900000
Total energy: -583.313887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.313887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.392769 (E_RNA)
where:
Base-Base interactions energy: -418.989
where: short stacking energy: -163.668
Base-Backbone interact. energy: -0.213
local terms energy: -164.190951
where:
bonds (distance) C4'-P energy: -27.218
bonds (distance) P-C4' energy: -30.516
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -25.544
tors. eta vs tors. theta energy: -47.514
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -585.080105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.080105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.347509 (E_RNA)
where:
Base-Base interactions energy: -426.880
where: short stacking energy: -171.899
Base-Backbone interact. energy: -0.004
local terms energy: -158.598958
where:
bonds (distance) C4'-P energy: -24.888
bonds (distance) P-C4' energy: -31.143
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -22.709
tors. eta vs tors. theta energy: -49.279
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -575.412616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.412616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.588643 (E_RNA)
where:
Base-Base interactions energy: -415.813
where: short stacking energy: -159.570
Base-Backbone interact. energy: -0.182
local terms energy: -159.594264
where:
bonds (distance) C4'-P energy: -24.999
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -36.444
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -44.228
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -553.451478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.451478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.740077 (E_RNA)
where:
Base-Base interactions energy: -407.689
where: short stacking energy: -161.557
Base-Backbone interact. energy: 0.666
local terms energy: -146.716969
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -22.060
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -44.726
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -567.846648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.846648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.888975 (E_RNA)
where:
Base-Base interactions energy: -420.263
where: short stacking energy: -162.847
Base-Backbone interact. energy: -0.007
local terms energy: -147.771557
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -15.804
tors. eta vs tors. theta energy: -48.403
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -561.166200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.166200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.020065 (E_RNA)
where:
Base-Base interactions energy: -399.320
where: short stacking energy: -162.164
Base-Backbone interact. energy: -0.283
local terms energy: -162.417663
where:
bonds (distance) C4'-P energy: -30.073
bonds (distance) P-C4' energy: -28.229
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -49.402
Dist. restrs. and SS energy: 0.854 (S_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: 351
Temperature: 1.200000
Total energy: -533.462729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.462729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.311825 (E_RNA)
where:
Base-Base interactions energy: -395.239
where: short stacking energy: -154.054
Base-Backbone interact. energy: -0.031
local terms energy: -139.041826
where:
bonds (distance) C4'-P energy: -26.122
bonds (distance) P-C4' energy: -21.940
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -14.743
tors. eta vs tors. theta energy: -46.088
Dist. restrs. and SS energy: 0.849 (S_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: 351
Temperature: 1.250000
Total energy: -540.033082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.033082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.269181 (E_RNA)
where:
Base-Base interactions energy: -407.079
where: short stacking energy: -154.469
Base-Backbone interact. energy: -0.094
local terms energy: -133.096256
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -18.661
tors. eta vs tors. theta energy: -44.634
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -524.063366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.063366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.839410 (E_RNA)
where:
Base-Base interactions energy: -388.914
where: short stacking energy: -152.609
Base-Backbone interact. energy: -0.008
local terms energy: -135.917792
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -18.899
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -15.719
tors. eta vs tors. theta energy: -45.876
Dist. restrs. and SS energy: 0.776 (S_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: 351
Temperature: 1.350000
Total energy: -518.192582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.192582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.219951 (E_RNA)
where:
Base-Base interactions energy: -381.623
where: short stacking energy: -148.237
Base-Backbone interact. energy: -0.079
local terms energy: -137.517977
where:
bonds (distance) C4'-P energy: -25.234
bonds (distance) P-C4' energy: -20.309
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -42.974
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -581.589011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.589011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.678042 (E_RNA)
where:
Base-Base interactions energy: -430.597
where: short stacking energy: -174.038
Base-Backbone interact. energy: -0.001
local terms energy: -151.079967
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -23.470
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -24.124
tors. eta vs tors. theta energy: -48.540
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -577.504441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.504441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.680788 (E_RNA)
where:
Base-Base interactions energy: -420.149
where: short stacking energy: -163.047
Base-Backbone interact. energy: -0.167
local terms energy: -158.177236
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -31.543
flat angles C4'-P-C4' energy: -27.382
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -47.218
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -568.708801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.708801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.844824 (E_RNA)
where:
Base-Base interactions energy: -412.516
where: short stacking energy: -160.928
Base-Backbone interact. energy: -0.004
local terms energy: -156.325141
where:
bonds (distance) C4'-P energy: -26.507
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -23.399
tors. eta vs tors. theta energy: -46.986
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -570.086893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.086893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.394963 (E_RNA)
where:
Base-Base interactions energy: -409.593
where: short stacking energy: -158.265
Base-Backbone interact. energy: -0.006
local terms energy: -162.700631
where:
bonds (distance) C4'-P energy: -29.558
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -34.987
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -45.513
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -572.822286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.822286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.882947 (E_RNA)
where:
Base-Base interactions energy: -408.356
where: short stacking energy: -162.034
Base-Backbone interact. energy: -0.000
local terms energy: -164.526220
where:
bonds (distance) C4'-P energy: -29.688
bonds (distance) P-C4' energy: -27.401
flat angles C4'-P-C4' energy: -33.901
flat angles P-C4'-P energy: -24.025
tors. eta vs tors. theta energy: -49.510
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: 6, replica: 8
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -556.341405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.341405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.615436 (E_RNA)
where:
Base-Base interactions energy: -409.606
where: short stacking energy: -158.859
Base-Backbone interact. energy: -0.673
local terms energy: -146.502527
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -25.856
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -44.273
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -538.156611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.156611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.330441 (E_RNA)
where:
Base-Base interactions energy: -390.640
where: short stacking energy: -146.787
Base-Backbone interact. energy: -0.001
local terms energy: -147.696350
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -32.770
flat angles C4'-P-C4' energy: -25.697
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -43.513
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -510.257770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.257770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.542349 (E_RNA)
where:
Base-Base interactions energy: -375.007
where: short stacking energy: -144.824
Base-Backbone interact. energy: -0.472
local terms energy: -135.313651
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -27.085
flat angles C4'-P-C4' energy: -27.957
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -41.969
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -539.299951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.299951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.472586 (E_RNA)
where:
Base-Base interactions energy: -393.999
where: short stacking energy: -149.950
Base-Backbone interact. energy: -0.345
local terms energy: -145.128659
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -21.076
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -43.805
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: 3
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -536.082293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.082293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.046309 (E_RNA)
where:
Base-Base interactions energy: -398.724
where: short stacking energy: -158.140
Base-Backbone interact. energy: -0.001
local terms energy: -138.320936
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -17.526
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -16.937
tors. eta vs tors. theta energy: -44.896
Dist. restrs. and SS energy: 0.964 (S_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: 353
Temperature: 0.900000
Total energy: -595.104896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.104896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.425662 (E_RNA)
where:
Base-Base interactions energy: -428.832
where: short stacking energy: -172.620
Base-Backbone interact. energy: -0.211
local terms energy: -166.383409
where:
bonds (distance) C4'-P energy: -32.507
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -33.128
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -45.559
Dist. restrs. and SS energy: 0.321 (S_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: 353
Temperature: 0.950000
Total energy: -576.590866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.590866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.831365 (E_RNA)
where:
Base-Base interactions energy: -412.911
where: short stacking energy: -159.706
Base-Backbone interact. energy: -0.013
local terms energy: -163.907179
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -28.773
flat angles C4'-P-C4' energy: -33.575
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -51.584
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -563.724883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.724883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.853934 (E_RNA)
where:
Base-Base interactions energy: -411.452
where: short stacking energy: -158.985
Base-Backbone interact. energy: -0.002
local terms energy: -152.400240
where:
bonds (distance) C4'-P energy: -27.119
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -30.678
flat angles P-C4'-P energy: -25.495
tors. eta vs tors. theta energy: -43.014
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -580.290838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.290838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.376942 (E_RNA)
where:
Base-Base interactions energy: -419.593
where: short stacking energy: -167.345
Base-Backbone interact. energy: -0.008
local terms energy: -161.840591
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -27.938
flat angles C4'-P-C4' energy: -33.587
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -48.159
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -565.429909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.429909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.712811 (E_RNA)
where:
Base-Base interactions energy: -414.963
where: short stacking energy: -166.327
Base-Backbone interact. energy: -0.170
local terms energy: -150.579476
where:
bonds (distance) C4'-P energy: -26.110
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -25.080
flat angles P-C4'-P energy: -23.449
tors. eta vs tors. theta energy: -50.652
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: 6, replica: 8
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -555.241637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.241637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.494213 (E_RNA)
where:
Base-Base interactions energy: -402.615
where: short stacking energy: -160.531
Base-Backbone interact. energy: -0.619
local terms energy: -152.259952
where:
bonds (distance) C4'-P energy: -17.394
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -30.149
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -47.128
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: 7, replica: 10
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -550.788022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.788022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.108918 (E_RNA)
where:
Base-Base interactions energy: -393.834
where: short stacking energy: -155.678
Base-Backbone interact. energy: -0.006
local terms energy: -158.269588
where:
bonds (distance) C4'-P energy: -29.545
bonds (distance) P-C4' energy: -22.537
flat angles C4'-P-C4' energy: -32.774
flat angles P-C4'-P energy: -25.741
tors. eta vs tors. theta energy: -47.673
Dist. restrs. and SS energy: 1.321 (S_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: 353
Temperature: 1.250000
Total energy: -531.112143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.112143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.229786 (E_RNA)
where:
Base-Base interactions energy: -389.820
where: short stacking energy: -154.595
Base-Backbone interact. energy: -0.378
local terms energy: -142.209539
where:
bonds (distance) C4'-P energy: -21.655
bonds (distance) P-C4' energy: -27.543
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -522.995113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.995113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.225040 (E_RNA)
where:
Base-Base interactions energy: -392.019
where: short stacking energy: -153.605
Base-Backbone interact. energy: -0.314
local terms energy: -130.892188
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -13.029
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -21.682
tors. eta vs tors. theta energy: -47.649
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -522.188936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.188936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.870161 (E_RNA)
where:
Base-Base interactions energy: -384.284
where: short stacking energy: -152.525
Base-Backbone interact. energy: -0.004
local terms energy: -138.945590
where:
bonds (distance) C4'-P energy: -28.841
bonds (distance) P-C4' energy: -21.440
flat angles C4'-P-C4' energy: -26.682
flat angles P-C4'-P energy: -19.201
tors. eta vs tors. theta energy: -42.781
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -580.400495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.400495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.459758 (E_RNA)
where:
Base-Base interactions energy: -420.442
where: short stacking energy: -170.678
Base-Backbone interact. energy: -0.002
local terms energy: -160.016247
where:
bonds (distance) C4'-P energy: -25.025
bonds (distance) P-C4' energy: -31.536
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -24.891
tors. eta vs tors. theta energy: -45.590
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -581.444722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.444722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.616202 (E_RNA)
where:
Base-Base interactions energy: -420.308
where: short stacking energy: -165.234
Base-Backbone interact. energy: -0.000
local terms energy: -161.307927
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -32.010
flat angles P-C4'-P energy: -27.501
tors. eta vs tors. theta energy: -45.392
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -572.115538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.115538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.530493 (E_RNA)
where:
Base-Base interactions energy: -410.145
where: short stacking energy: -157.897
Base-Backbone interact. energy: -0.000
local terms energy: -162.612623
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -48.385
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -562.618504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.618504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.702360 (E_RNA)
where:
Base-Base interactions energy: -413.726
where: short stacking energy: -159.271
Base-Backbone interact. energy: -0.659
local terms energy: -148.317654
where:
bonds (distance) C4'-P energy: -27.362
bonds (distance) P-C4' energy: -23.865
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -22.378
tors. eta vs tors. theta energy: -44.668
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: 5, replica: 8
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -557.429025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.429025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.750486 (E_RNA)
where:
Base-Base interactions energy: -400.505
where: short stacking energy: -155.087
Base-Backbone interact. energy: -0.000
local terms energy: -157.244741
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -30.567
flat angles C4'-P-C4' energy: -32.917
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -46.149
Dist. restrs. and SS energy: 0.321 (S_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: 354
Temperature: 1.150000
Total energy: -560.403685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.403685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.737010 (E_RNA)
where:
Base-Base interactions energy: -411.954
where: short stacking energy: -164.395
Base-Backbone interact. energy: -0.003
local terms energy: -148.779956
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -23.465
flat angles C4'-P-C4' energy: -30.192
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -47.974
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: 7, replica: 10
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -543.376515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.376515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.779308 (E_RNA)
where:
Base-Base interactions energy: -397.247
where: short stacking energy: -151.768
Base-Backbone interact. energy: -0.902
local terms energy: -145.630151
where:
bonds (distance) C4'-P energy: -22.334
bonds (distance) P-C4' energy: -28.815
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -19.965
tors. eta vs tors. theta energy: -42.609
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -520.026061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.026061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.325136 (E_RNA)
where:
Base-Base interactions energy: -392.168
where: short stacking energy: -142.822
Base-Backbone interact. energy: -0.002
local terms energy: -132.016379
where:
bonds (distance) C4'-P energy: -17.960
bonds (distance) P-C4' energy: -21.766
flat angles C4'-P-C4' energy: -30.850
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -42.237
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.861 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -525.174373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.174373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.677613 (E_RNA)
where:
Base-Base interactions energy: -388.767
where: short stacking energy: -145.111
Base-Backbone interact. energy: -0.132
local terms energy: -137.820695
where:
bonds (distance) C4'-P energy: -19.780
bonds (distance) P-C4' energy: -23.161
flat angles C4'-P-C4' energy: -28.987
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -44.993
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -504.331979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.331979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.857653 (E_RNA)
where:
Base-Base interactions energy: -374.766
where: short stacking energy: -148.597
Base-Backbone interact. energy: -0.801
local terms energy: -129.291338
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -18.052
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -15.547
tors. eta vs tors. theta energy: -43.812
Dist. restrs. and SS energy: 0.526 (S_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: 355
Temperature: 0.900000
Total energy: -577.575540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.575540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.613612 (E_RNA)
where:
Base-Base interactions energy: -425.933
where: short stacking energy: -163.585
Base-Backbone interact. energy: -0.185
local terms energy: -151.725699
where:
bonds (distance) C4'-P energy: -24.300
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -27.154
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -44.924
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -586.364897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.364897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.626873 (E_RNA)
where:
Base-Base interactions energy: -424.837
where: short stacking energy: -172.221
Base-Backbone interact. energy: -0.000
local terms energy: -161.789904
where:
bonds (distance) C4'-P energy: -26.663
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -27.954
tors. eta vs tors. theta energy: -48.595
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -568.669528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.669528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.973374 (E_RNA)
where:
Base-Base interactions energy: -407.578
where: short stacking energy: -157.963
Base-Backbone interact. energy: -0.310
local terms energy: -161.085151
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -32.214
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -47.061
Dist. restrs. and SS energy: 0.304 (S_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: 355
Temperature: 1.050000
Total energy: -560.303741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.303741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.335799 (E_RNA)
where:
Base-Base interactions energy: -417.602
where: short stacking energy: -162.097
Base-Backbone interact. energy: -0.055
local terms energy: -143.749587
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -29.662
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -45.933
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -560.633688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.633688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.946853 (E_RNA)
where:
Base-Base interactions energy: -405.150
where: short stacking energy: -165.410
Base-Backbone interact. energy: -0.024
local terms energy: -156.123634
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -46.935
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -551.495399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.495399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.944769 (E_RNA)
where:
Base-Base interactions energy: -414.617
where: short stacking energy: -153.208
Base-Backbone interact. energy: -0.102
local terms energy: -137.226242
where:
bonds (distance) C4'-P energy: -17.964
bonds (distance) P-C4' energy: -28.249
flat angles C4'-P-C4' energy: -26.271
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: -42.535
Dist. restrs. and SS energy: 0.449 (S_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: 355
Temperature: 1.200000
Total energy: -555.053655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.053655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.415865 (E_RNA)
where:
Base-Base interactions energy: -403.871
where: short stacking energy: -158.220
Base-Backbone interact. energy: -0.029
local terms energy: -151.516175
where:
bonds (distance) C4'-P energy: -24.534
bonds (distance) P-C4' energy: -27.667
flat angles C4'-P-C4' energy: -30.020
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -46.749
Dist. restrs. and SS energy: 0.362 (S_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: 355
Temperature: 1.250000
Total energy: -529.404205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.404205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.725439 (E_RNA)
where:
Base-Base interactions energy: -390.591
where: short stacking energy: -151.815
Base-Backbone interact. energy: -0.127
local terms energy: -140.375445
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -22.848
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -19.195
tors. eta vs tors. theta energy: -42.830
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -512.221611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.221611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.513523 (E_RNA)
where:
Base-Base interactions energy: -387.613
where: short stacking energy: -153.434
Base-Backbone interact. energy: -0.124
local terms energy: -124.776816
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -18.775
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -8.872
tors. eta vs tors. theta energy: -45.079
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -508.206479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.206479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.944826 (E_RNA)
where:
Base-Base interactions energy: -378.891
where: short stacking energy: -145.812
Base-Backbone interact. energy: -0.035
local terms energy: -130.845969
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -15.779
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -20.307
tors. eta vs tors. theta energy: -45.555
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -583.357690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.357690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.787810 (E_RNA)
where:
Base-Base interactions energy: -419.687
where: short stacking energy: -169.047
Base-Backbone interact. energy: -0.618
local terms energy: -163.827922
where:
bonds (distance) C4'-P energy: -28.461
bonds (distance) P-C4' energy: -29.768
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -23.482
tors. eta vs tors. theta energy: -48.109
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -576.597759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.597759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.103282 (E_RNA)
where:
Base-Base interactions energy: -424.727
where: short stacking energy: -172.439
Base-Backbone interact. energy: -0.012
local terms energy: -152.364226
where:
bonds (distance) C4'-P energy: -23.561
bonds (distance) P-C4' energy: -23.608
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -50.702
Dist. restrs. and SS energy: 0.506 (S_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: 356
Temperature: 1.000000
Total energy: -561.345487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.345487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.431528 (E_RNA)
where:
Base-Base interactions energy: -411.934
where: short stacking energy: -154.784
Base-Backbone interact. energy: -0.009
local terms energy: -149.488317
where:
bonds (distance) C4'-P energy: -30.710
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -25.918
flat angles P-C4'-P energy: -23.395
tors. eta vs tors. theta energy: -44.028
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -571.363727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.363727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.595260 (E_RNA)
where:
Base-Base interactions energy: -411.496
where: short stacking energy: -158.206
Base-Backbone interact. energy: -0.001
local terms energy: -160.567130
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -29.441
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -26.359
tors. eta vs tors. theta energy: -48.704
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -558.308083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.308083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.559180 (E_RNA)
where:
Base-Base interactions energy: -407.416
where: short stacking energy: -159.744
Base-Backbone interact. energy: -0.003
local terms energy: -151.140101
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -20.146
flat angles C4'-P-C4' energy: -30.807
flat angles P-C4'-P energy: -26.566
tors. eta vs tors. theta energy: -45.145
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -557.954881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.954881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.390977 (E_RNA)
where:
Base-Base interactions energy: -408.811
where: short stacking energy: -159.018
Base-Backbone interact. energy: -0.042
local terms energy: -149.538756
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -28.244
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -44.987
Dist. restrs. and SS energy: 0.436 (S_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: 356
Temperature: 1.200000
Total energy: -539.293593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.293593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.051648 (E_RNA)
where:
Base-Base interactions energy: -400.935
where: short stacking energy: -161.425
Base-Backbone interact. energy: -0.169
local terms energy: -139.471185
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -30.551
flat angles C4'-P-C4' energy: -25.965
flat angles P-C4'-P energy: -13.717
tors. eta vs tors. theta energy: -43.333
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -533.481973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.481973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.158491 (E_RNA)
where:
Base-Base interactions energy: -397.306
where: short stacking energy: -153.710
Base-Backbone interact. energy: -0.013
local terms energy: -137.233105
where:
bonds (distance) C4'-P energy: -19.519
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -24.181
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -47.018
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -533.322232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.322232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.961126 (E_RNA)
where:
Base-Base interactions energy: -375.327
where: short stacking energy: -148.416
Base-Backbone interact. energy: -0.034
local terms energy: -160.117317
where:
bonds (distance) C4'-P energy: -31.766
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -28.612
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -46.255
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -519.796739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.796739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.110785 (E_RNA)
where:
Base-Base interactions energy: -385.572
where: short stacking energy: -148.263
Base-Backbone interact. energy: -0.334
local terms energy: -134.824717
where:
bonds (distance) C4'-P energy: -18.266
bonds (distance) P-C4' energy: -23.112
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -19.871
tors. eta vs tors. theta energy: -45.046
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -594.476291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.476291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.692154 (E_RNA)
where:
Base-Base interactions energy: -429.754
where: short stacking energy: -172.251
Base-Backbone interact. energy: -0.486
local terms energy: -164.772043
where:
bonds (distance) C4'-P energy: -32.492
bonds (distance) P-C4' energy: -29.170
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -46.500
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -575.361201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.361201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.451429 (E_RNA)
where:
Base-Base interactions energy: -419.661
where: short stacking energy: -158.879
Base-Backbone interact. energy: -0.240
local terms energy: -155.550515
where:
bonds (distance) C4'-P energy: -22.225
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -32.728
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -48.217
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: 9
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -568.454723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.454723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.794346 (E_RNA)
where:
Base-Base interactions energy: -411.228
where: short stacking energy: -163.071
Base-Backbone interact. energy: -0.334
local terms energy: -158.268976
where:
bonds (distance) C4'-P energy: -30.101
bonds (distance) P-C4' energy: -26.335
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -46.447
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -568.508258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.508258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.829484 (E_RNA)
where:
Base-Base interactions energy: -409.810
where: short stacking energy: -158.446
Base-Backbone interact. energy: -0.571
local terms energy: -158.447591
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -27.429
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -24.750
tors. eta vs tors. theta energy: -49.616
Dist. restrs. and SS energy: 0.321 (S_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: 357
Temperature: 1.100000
Total energy: -557.579612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.579612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.901459 (E_RNA)
where:
Base-Base interactions energy: -400.198
where: short stacking energy: -153.991
Base-Backbone interact. energy: -0.007
local terms energy: -157.695817
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -30.087
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -22.835
tors. eta vs tors. theta energy: -48.392
Dist. restrs. and SS energy: 0.322 (S_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: 357
Temperature: 1.150000
Total energy: -546.565401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.565401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.348298 (E_RNA)
where:
Base-Base interactions energy: -396.778
where: short stacking energy: -155.681
Base-Backbone interact. energy: -0.388
local terms energy: -150.181858
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -20.965
flat angles C4'-P-C4' energy: -28.334
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -48.453
Dist. restrs. and SS energy: 0.783 (S_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: 357
Temperature: 1.200000
Total energy: -531.630101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.630101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.746581 (E_RNA)
where:
Base-Base interactions energy: -377.421
where: short stacking energy: -141.485
Base-Backbone interact. energy: -0.628
local terms energy: -153.794535
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -43.471
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -525.545831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.545831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.968670 (E_RNA)
where:
Base-Base interactions energy: -386.854
where: short stacking energy: -149.767
Base-Backbone interact. energy: -0.260
local terms energy: -138.854998
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -27.028
flat angles C4'-P-C4' energy: -27.130
flat angles P-C4'-P energy: -17.377
tors. eta vs tors. theta energy: -45.386
Dist. restrs. and SS energy: 0.423 (S_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: 357
Temperature: 1.300000
Total energy: -521.430200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.430200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.131363 (E_RNA)
where:
Base-Base interactions energy: -386.264
where: short stacking energy: -150.568
Base-Backbone interact. energy: -0.000
local terms energy: -136.207360
where:
bonds (distance) C4'-P energy: -20.736
bonds (distance) P-C4' energy: -24.226
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -17.606
tors. eta vs tors. theta energy: -44.876
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -509.314406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.314406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.894727 (E_RNA)
where:
Base-Base interactions energy: -395.382
where: short stacking energy: -155.806
Base-Backbone interact. energy: -0.595
local terms energy: -113.917286
where:
bonds (distance) C4'-P energy: -13.089
bonds (distance) P-C4' energy: -10.863
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -16.529
tors. eta vs tors. theta energy: -44.865
Dist. restrs. and SS energy: 0.580 (S_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: 358
Temperature: 0.900000
Total energy: -586.208075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.208075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.636896 (E_RNA)
where:
Base-Base interactions energy: -419.316
where: short stacking energy: -167.093
Base-Backbone interact. energy: -0.044
local terms energy: -167.277199
where:
bonds (distance) C4'-P energy: -30.841
bonds (distance) P-C4' energy: -31.321
flat angles C4'-P-C4' energy: -31.722
flat angles P-C4'-P energy: -25.880
tors. eta vs tors. theta energy: -47.512
Dist. restrs. and SS energy: 0.429 (S_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: 358
Temperature: 0.950000
Total energy: -579.161514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.161514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.324017 (E_RNA)
where:
Base-Base interactions energy: -416.659
where: short stacking energy: -163.173
Base-Backbone interact. energy: -0.076
local terms energy: -162.589593
where:
bonds (distance) C4'-P energy: -24.367
bonds (distance) P-C4' energy: -32.723
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -50.386
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -572.064337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.064337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.240046 (E_RNA)
where:
Base-Base interactions energy: -411.811
where: short stacking energy: -168.782
Base-Backbone interact. energy: -0.002
local terms energy: -161.143052
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -29.590
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -48.905
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -568.683561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.683561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.855983 (E_RNA)
where:
Base-Base interactions energy: -422.567
where: short stacking energy: -161.833
Base-Backbone interact. energy: -0.045
local terms energy: -146.244564
where:
bonds (distance) C4'-P energy: -19.943
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -31.742
flat angles P-C4'-P energy: -18.724
tors. eta vs tors. theta energy: -47.920
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -543.924628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.924628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.267838 (E_RNA)
where:
Base-Base interactions energy: -398.310
where: short stacking energy: -152.762
Base-Backbone interact. energy: -0.369
local terms energy: -145.588680
where:
bonds (distance) C4'-P energy: -23.100
bonds (distance) P-C4' energy: -22.362
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -26.598
tors. eta vs tors. theta energy: -40.959
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -540.253769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.253769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.635401 (E_RNA)
where:
Base-Base interactions energy: -398.474
where: short stacking energy: -153.372
Base-Backbone interact. energy: -0.504
local terms energy: -142.028559
where:
bonds (distance) C4'-P energy: -23.086
bonds (distance) P-C4' energy: -24.344
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -17.394
tors. eta vs tors. theta energy: -45.188
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -543.351695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.351695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.666993 (E_RNA)
where:
Base-Base interactions energy: -405.134
where: short stacking energy: -157.332
Base-Backbone interact. energy: -0.035
local terms energy: -138.497735
where:
bonds (distance) C4'-P energy: -16.186
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -23.854
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -46.532
Dist. restrs. and SS energy: 0.315 (S_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: 358
Temperature: 1.250000
Total energy: -538.639016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.639016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.964170 (E_RNA)
where:
Base-Base interactions energy: -392.747
where: short stacking energy: -153.511
Base-Backbone interact. energy: -0.097
local terms energy: -146.119844
where:
bonds (distance) C4'-P energy: -21.968
bonds (distance) P-C4' energy: -24.245
flat angles C4'-P-C4' energy: -33.985
flat angles P-C4'-P energy: -18.471
tors. eta vs tors. theta energy: -47.452
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -496.126875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.126875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.524305 (E_RNA)
where:
Base-Base interactions energy: -367.867
where: short stacking energy: -142.793
Base-Backbone interact. energy: -0.003
local terms energy: -129.654606
where:
bonds (distance) C4'-P energy: -31.361
bonds (distance) P-C4' energy: -20.628
flat angles C4'-P-C4' energy: -23.345
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -39.787
Dist. restrs. and SS energy: 1.397 (S_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: 358
Temperature: 1.350000
Total energy: -504.037798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.037798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.409224 (E_RNA)
where:
Base-Base interactions energy: -377.829
where: short stacking energy: -147.667
Base-Backbone interact. energy: -0.002
local terms energy: -126.918341
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -19.917
flat angles C4'-P-C4' energy: -22.828
flat angles P-C4'-P energy: -12.221
tors. eta vs tors. theta energy: -45.579
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -588.499626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.499626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.563637 (E_RNA)
where:
Base-Base interactions energy: -425.159
where: short stacking energy: -164.380
Base-Backbone interact. energy: -0.001
local terms energy: -163.403614
where:
bonds (distance) C4'-P energy: -30.188
bonds (distance) P-C4' energy: -29.760
flat angles C4'-P-C4' energy: -34.474
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -46.740
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -582.516655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.516655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.753724 (E_RNA)
where:
Base-Base interactions energy: -427.967
where: short stacking energy: -172.639
Base-Backbone interact. energy: -0.048
local terms energy: -154.738623
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -28.137
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -47.129
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: 359
Temperature: 1.000000
Total energy: -573.948456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.948456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.372771 (E_RNA)
where:
Base-Base interactions energy: -414.136
where: short stacking energy: -162.025
Base-Backbone interact. energy: -0.000
local terms energy: -160.236698
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -35.294
flat angles P-C4'-P energy: -21.361
tors. eta vs tors. theta energy: -49.082
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -554.366608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.366608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.599998 (E_RNA)
where:
Base-Base interactions energy: -409.120
where: short stacking energy: -158.137
Base-Backbone interact. energy: -0.034
local terms energy: -145.446060
where:
bonds (distance) C4'-P energy: -21.344
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -28.933
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -44.819
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -564.369256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.369256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.663348 (E_RNA)
where:
Base-Base interactions energy: -411.084
where: short stacking energy: -157.784
Base-Backbone interact. energy: -0.001
local terms energy: -153.579119
where:
bonds (distance) C4'-P energy: -19.136
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -27.493
tors. eta vs tors. theta energy: -47.814
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -533.339967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.339967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.457691 (E_RNA)
where:
Base-Base interactions energy: -388.980
where: short stacking energy: -146.292
Base-Backbone interact. energy: -0.230
local terms energy: -144.248035
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -25.051
flat angles C4'-P-C4' energy: -30.037
flat angles P-C4'-P energy: -27.063
tors. eta vs tors. theta energy: -41.952
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: 359
Temperature: 1.200000
Total energy: -522.606852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.606852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.810472 (E_RNA)
where:
Base-Base interactions energy: -389.430
where: short stacking energy: -150.939
Base-Backbone interact. energy: -0.575
local terms energy: -133.234621
where:
bonds (distance) C4'-P energy: -14.867
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -29.900
flat angles P-C4'-P energy: -17.419
tors. eta vs tors. theta energy: -42.158
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -527.406232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.406232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.478590 (E_RNA)
where:
Base-Base interactions energy: -386.181
where: short stacking energy: -155.974
Base-Backbone interact. energy: -0.017
local terms energy: -141.826675
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -23.007
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -19.794
tors. eta vs tors. theta energy: -44.803
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -513.379959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.379959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.433402 (E_RNA)
where:
Base-Base interactions energy: -383.295
where: short stacking energy: -148.860
Base-Backbone interact. energy: -0.067
local terms energy: -131.071200
where:
bonds (distance) C4'-P energy: -20.325
bonds (distance) P-C4' energy: -22.730
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -16.207
tors. eta vs tors. theta energy: -43.003
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -512.639462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.639462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.299440 (E_RNA)
where:
Base-Base interactions energy: -381.701
where: short stacking energy: -147.569
Base-Backbone interact. energy: -0.010
local terms energy: -132.142763
where:
bonds (distance) C4'-P energy: -24.497
bonds (distance) P-C4' energy: -23.974
flat angles C4'-P-C4' energy: -26.546
flat angles P-C4'-P energy: -16.064
tors. eta vs tors. theta energy: -41.062
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -586.610739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.610739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.690967 (E_RNA)
where:
Base-Base interactions energy: -428.390
where: short stacking energy: -168.430
Base-Backbone interact. energy: -0.001
local terms energy: -158.299041
where:
bonds (distance) C4'-P energy: -31.280
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -24.610
tors. eta vs tors. theta energy: -47.639
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: 360
Temperature: 0.950000
Total energy: -586.081906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.081906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.214944 (E_RNA)
where:
Base-Base interactions energy: -428.029
where: short stacking energy: -165.843
Base-Backbone interact. energy: -0.156
local terms energy: -158.029632
where:
bonds (distance) C4'-P energy: -32.218
bonds (distance) P-C4' energy: -23.586
flat angles C4'-P-C4' energy: -34.105
flat angles P-C4'-P energy: -20.711
tors. eta vs tors. theta energy: -47.410
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: 3, replica: 10
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -561.789183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.789183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.017898 (E_RNA)
where:
Base-Base interactions energy: -413.813
where: short stacking energy: -168.879
Base-Backbone interact. energy: -0.014
local terms energy: -148.190129
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -22.005
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -51.155
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -565.641383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.641383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.763165 (E_RNA)
where:
Base-Base interactions energy: -415.908
where: short stacking energy: -164.165
Base-Backbone interact. energy: -0.011
local terms energy: -150.882598
where:
bonds (distance) C4'-P energy: -18.371
bonds (distance) P-C4' energy: -29.175
flat angles C4'-P-C4' energy: -34.486
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -547.289700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.289700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.503216 (E_RNA)
where:
Base-Base interactions energy: -398.911
where: short stacking energy: -150.389
Base-Backbone interact. energy: -0.218
local terms energy: -148.373770
where:
bonds (distance) C4'-P energy: -28.366
bonds (distance) P-C4' energy: -26.158
flat angles C4'-P-C4' energy: -32.141
flat angles P-C4'-P energy: -17.699
tors. eta vs tors. theta energy: -44.010
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: 6, replica: 6
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -547.752742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.752742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.985146 (E_RNA)
where:
Base-Base interactions energy: -402.477
where: short stacking energy: -157.147
Base-Backbone interact. energy: 0.247
local terms energy: -146.755234
where:
bonds (distance) C4'-P energy: -23.597
bonds (distance) P-C4' energy: -23.506
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -26.059
tors. eta vs tors. theta energy: -43.148
Dist. restrs. and SS energy: 1.232 (S_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: 360
Temperature: 1.200000
Total energy: -539.676250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.676250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.971866 (E_RNA)
where:
Base-Base interactions energy: -410.149
where: short stacking energy: -154.529
Base-Backbone interact. energy: -0.141
local terms energy: -129.681865
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -24.424
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -44.938
Dist. restrs. and SS energy: 0.296 (S_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: 360
Temperature: 1.250000
Total energy: -524.980162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.980162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.253804 (E_RNA)
where:
Base-Base interactions energy: -387.550
where: short stacking energy: -145.536
Base-Backbone interact. energy: -0.002
local terms energy: -138.449782
where:
bonds (distance) C4'-P energy: -22.995
bonds (distance) P-C4' energy: -26.529
flat angles C4'-P-C4' energy: -24.803
flat angles P-C4'-P energy: -17.761
tors. eta vs tors. theta energy: -46.362
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -518.534017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.534017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.276204 (E_RNA)
where:
Base-Base interactions energy: -384.091
where: short stacking energy: -147.149
Base-Backbone interact. energy: -0.204
local terms energy: -134.981502
where:
bonds (distance) C4'-P energy: -25.453
bonds (distance) P-C4' energy: -29.053
flat angles C4'-P-C4' energy: -27.616
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -42.872
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -504.103917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.103917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.436408 (E_RNA)
where:
Base-Base interactions energy: -390.220
where: short stacking energy: -150.426
Base-Backbone interact. energy: -0.157
local terms energy: -117.987025
where:
bonds (distance) C4'-P energy: -19.654
bonds (distance) P-C4' energy: -16.319
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -10.561
tors. eta vs tors. theta energy: -41.412
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.927 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -587.918413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.918413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.961785 (E_RNA)
where:
Base-Base interactions energy: -430.017
where: short stacking energy: -172.928
Base-Backbone interact. energy: -0.123
local terms energy: -157.821749
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -25.559
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -47.447
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: 10
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -572.253939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.253939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.417464 (E_RNA)
where:
Base-Base interactions energy: -410.719
where: short stacking energy: -158.622
Base-Backbone interact. energy: -0.041
local terms energy: -161.657458
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -21.665
tors. eta vs tors. theta energy: -47.790
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -574.774197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.774197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.970759 (E_RNA)
where:
Base-Base interactions energy: -421.926
where: short stacking energy: -164.520
Base-Backbone interact. energy: -0.001
local terms energy: -153.315535
where:
bonds (distance) C4'-P energy: -22.474
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -25.790
tors. eta vs tors. theta energy: -45.200
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -563.691331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.691331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.785596 (E_RNA)
where:
Base-Base interactions energy: -414.164
where: short stacking energy: -160.699
Base-Backbone interact. energy: -0.008
local terms energy: -149.613333
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -48.968
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: 5, replica: 9
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -556.622323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.622323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.013835 (E_RNA)
where:
Base-Base interactions energy: -401.989
where: short stacking energy: -156.805
Base-Backbone interact. energy: -0.621
local terms energy: -155.022582
where:
bonds (distance) C4'-P energy: -27.535
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -21.906
tors. eta vs tors. theta energy: -48.582
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -547.231894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.231894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.705646 (E_RNA)
where:
Base-Base interactions energy: -396.104
where: short stacking energy: -154.707
Base-Backbone interact. energy: -0.015
local terms energy: -151.587142
where:
bonds (distance) C4'-P energy: -26.415
bonds (distance) P-C4' energy: -25.078
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -47.033
Dist. restrs. and SS energy: 0.474 (S_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: 361
Temperature: 1.200000
Total energy: -543.573799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.573799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.682295 (E_RNA)
where:
Base-Base interactions energy: -391.037
where: short stacking energy: -150.140
Base-Backbone interact. energy: -0.003
local terms energy: -152.641545
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -31.018
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -24.914
tors. eta vs tors. theta energy: -47.006
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -532.141005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.141005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.587403 (E_RNA)
where:
Base-Base interactions energy: -394.001
where: short stacking energy: -147.426
Base-Backbone interact. energy: -0.161
local terms energy: -138.425419
where:
bonds (distance) C4'-P energy: -23.925
bonds (distance) P-C4' energy: -22.059
flat angles C4'-P-C4' energy: -30.633
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -43.468
Dist. restrs. and SS energy: 0.446 (S_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: 361
Temperature: 1.300000
Total energy: -513.103862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.103862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.464582 (E_RNA)
where:
Base-Base interactions energy: -376.271
where: short stacking energy: -137.562
Base-Backbone interact. energy: -0.046
local terms energy: -137.551755
where:
bonds (distance) C4'-P energy: -17.181
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -28.841
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -41.433
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -527.009299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.009299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.719581 (E_RNA)
where:
Base-Base interactions energy: -394.342
where: short stacking energy: -148.504
Base-Backbone interact. energy: -0.048
local terms energy: -134.343418
where:
bonds (distance) C4'-P energy: -24.124
bonds (distance) P-C4' energy: -20.805
flat angles C4'-P-C4' energy: -25.122
flat angles P-C4'-P energy: -17.964
tors. eta vs tors. theta energy: -46.328
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -593.114182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.114182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.292251 (E_RNA)
where:
Base-Base interactions energy: -426.604
where: short stacking energy: -172.712
Base-Backbone interact. energy: -0.000
local terms energy: -168.236564
where:
bonds (distance) C4'-P energy: -29.617
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -28.081
tors. eta vs tors. theta energy: -49.981
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -568.913318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.913318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.100112 (E_RNA)
where:
Base-Base interactions energy: -418.361
where: short stacking energy: -165.752
Base-Backbone interact. energy: -0.164
local terms energy: -150.575124
where:
bonds (distance) C4'-P energy: -18.957
bonds (distance) P-C4' energy: -25.868
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -21.605
tors. eta vs tors. theta energy: -49.381
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -576.921906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.921906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.316037 (E_RNA)
where:
Base-Base interactions energy: -417.500
where: short stacking energy: -163.818
Base-Backbone interact. energy: -0.047
local terms energy: -160.970607
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -31.701
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -49.762
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -563.593301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.593301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.696643 (E_RNA)
where:
Base-Base interactions energy: -423.103
where: short stacking energy: -167.194
Base-Backbone interact. energy: -0.005
local terms energy: -140.589444
where:
bonds (distance) C4'-P energy: -18.966
bonds (distance) P-C4' energy: -23.177
flat angles C4'-P-C4' energy: -31.705
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -45.427
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: 5, replica: 9
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -550.248410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.248410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.405604 (E_RNA)
where:
Base-Base interactions energy: -407.578
where: short stacking energy: -153.396
Base-Backbone interact. energy: -0.233
local terms energy: -142.594229
where:
bonds (distance) C4'-P energy: -23.822
bonds (distance) P-C4' energy: -25.057
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -44.088
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -557.577283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.577283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.958731 (E_RNA)
where:
Base-Base interactions energy: -402.744
where: short stacking energy: -152.869
Base-Backbone interact. energy: 0.442
local terms energy: -155.656856
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -23.031
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -22.941
tors. eta vs tors. theta energy: -46.712
Dist. restrs. and SS energy: 0.381 (S_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: 362
Temperature: 1.200000
Total energy: -549.109735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.109735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.354848 (E_RNA)
where:
Base-Base interactions energy: -400.564
where: short stacking energy: -156.566
Base-Backbone interact. energy: -0.003
local terms energy: -149.375103
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -24.044
flat angles C4'-P-C4' energy: -29.351
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -45.411
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -536.189847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.189847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.709289 (E_RNA)
where:
Base-Base interactions energy: -391.347
where: short stacking energy: -152.608
Base-Backbone interact. energy: -0.003
local terms energy: -145.359263
where:
bonds (distance) C4'-P energy: -30.780
bonds (distance) P-C4' energy: -19.891
flat angles C4'-P-C4' energy: -30.337
flat angles P-C4'-P energy: -24.750
tors. eta vs tors. theta energy: -39.601
Dist. restrs. and SS energy: 0.519 (S_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: 362
Temperature: 1.300000
Total energy: -531.054992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.054992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.256009 (E_RNA)
where:
Base-Base interactions energy: -388.399
where: short stacking energy: -148.200
Base-Backbone interact. energy: -0.002
local terms energy: -142.854822
where:
bonds (distance) C4'-P energy: -22.302
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -42.903
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: 10, replica: 5
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -521.593663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.593663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.164893 (E_RNA)
where:
Base-Base interactions energy: -389.500
where: short stacking energy: -146.980
Base-Backbone interact. energy: -0.019
local terms energy: -132.646167
where:
bonds (distance) C4'-P energy: -24.950
bonds (distance) P-C4' energy: -14.848
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -43.874
Dist. restrs. and SS energy: 0.571 (S_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: 363
Temperature: 0.900000
Total energy: -585.311862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.311862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.678494 (E_RNA)
where:
Base-Base interactions energy: -417.699
where: short stacking energy: -167.443
Base-Backbone interact. energy: -0.001
local terms energy: -167.978294
where:
bonds (distance) C4'-P energy: -33.447
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -33.984
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -48.086
Dist. restrs. and SS energy: 0.367 (S_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: 363
Temperature: 0.950000
Total energy: -587.166839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.166839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.340068 (E_RNA)
where:
Base-Base interactions energy: -415.386
where: short stacking energy: -159.938
Base-Backbone interact. energy: -0.323
local terms energy: -171.630930
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -33.729
flat angles C4'-P-C4' energy: -35.782
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -48.651
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: 3, replica: 10
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -561.366579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.366579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.482478 (E_RNA)
where:
Base-Base interactions energy: -407.702
where: short stacking energy: -159.835
Base-Backbone interact. energy: -0.005
local terms energy: -153.775759
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -31.118
flat angles C4'-P-C4' energy: -28.047
flat angles P-C4'-P energy: -24.310
tors. eta vs tors. theta energy: -45.080
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: 4, replica: 9
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -561.150834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.150834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.332243 (E_RNA)
where:
Base-Base interactions energy: -407.590
where: short stacking energy: -155.739
Base-Backbone interact. energy: -0.000
local terms energy: -153.741874
where:
bonds (distance) C4'-P energy: -28.479
bonds (distance) P-C4' energy: -21.401
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -47.000
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: 5, replica: 2
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -563.802849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.802849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.227013 (E_RNA)
where:
Base-Base interactions energy: -408.684
where: short stacking energy: -161.259
Base-Backbone interact. energy: -0.061
local terms energy: -155.482183
where:
bonds (distance) C4'-P energy: -30.561
bonds (distance) P-C4' energy: -23.044
flat angles C4'-P-C4' energy: -29.592
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -47.969
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -552.578913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.578913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.159021 (E_RNA)
where:
Base-Base interactions energy: -396.252
where: short stacking energy: -158.550
Base-Backbone interact. energy: -0.443
local terms energy: -156.463666
where:
bonds (distance) C4'-P energy: -23.810
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -49.202
Dist. restrs. and SS energy: 0.580 (S_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: 363
Temperature: 1.200000
Total energy: -542.109672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.109672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.462205 (E_RNA)
where:
Base-Base interactions energy: -412.393
where: short stacking energy: -160.814
Base-Backbone interact. energy: -0.019
local terms energy: -130.526142
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -21.573
flat angles C4'-P-C4' energy: -29.217
flat angles P-C4'-P energy: -15.386
tors. eta vs tors. theta energy: -47.040
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -532.568097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.568097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.857136 (E_RNA)
where:
Base-Base interactions energy: -398.774
where: short stacking energy: -149.827
Base-Backbone interact. energy: -0.040
local terms energy: -135.009078
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -22.958
flat angles C4'-P-C4' energy: -27.592
flat angles P-C4'-P energy: -18.041
tors. eta vs tors. theta energy: -41.276
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -536.205910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.205910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.857056 (E_RNA)
where:
Base-Base interactions energy: -390.912
where: short stacking energy: -160.664
Base-Backbone interact. energy: -0.701
local terms energy: -145.725041
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -48.226
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -540.772600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.772600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.077077 (E_RNA)
where:
Base-Base interactions energy: -387.520
where: short stacking energy: -148.924
Base-Backbone interact. energy: -0.062
local terms energy: -153.495307
where:
bonds (distance) C4'-P energy: -28.523
bonds (distance) P-C4' energy: -31.458
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -16.953
tors. eta vs tors. theta energy: -45.356
Dist. restrs. and SS energy: 0.304 (S_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: 364
Temperature: 0.900000
Total energy: -586.312848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.312848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.448974 (E_RNA)
where:
Base-Base interactions energy: -426.902
where: short stacking energy: -170.946
Base-Backbone interact. energy: -0.000
local terms energy: -160.018574
where:
bonds (distance) C4'-P energy: -26.556
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -30.356
flat angles P-C4'-P energy: -25.433
tors. eta vs tors. theta energy: -48.783
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -586.090570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.090570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.240123 (E_RNA)
where:
Base-Base interactions energy: -419.002
where: short stacking energy: -166.145
Base-Backbone interact. energy: -0.015
local terms energy: -167.223022
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -31.942
flat angles C4'-P-C4' energy: -32.993
flat angles P-C4'-P energy: -24.751
tors. eta vs tors. theta energy: -49.456
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -570.843451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.843451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.141352 (E_RNA)
where:
Base-Base interactions energy: -417.167
where: short stacking energy: -162.550
Base-Backbone interact. energy: -0.002
local terms energy: -153.972721
where:
bonds (distance) C4'-P energy: -30.925
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -27.789
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -43.386
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -541.188398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.188398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.537766 (E_RNA)
where:
Base-Base interactions energy: -400.334
where: short stacking energy: -154.267
Base-Backbone interact. energy: -0.074
local terms energy: -141.129815
where:
bonds (distance) C4'-P energy: -23.266
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -45.834
Dist. restrs. and SS energy: 0.349 (S_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: 364
Temperature: 1.100000
Total energy: -556.487128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.487128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.178379 (E_RNA)
where:
Base-Base interactions energy: -415.806
where: short stacking energy: -157.372
Base-Backbone interact. energy: -0.023
local terms energy: -141.348764
where:
bonds (distance) C4'-P energy: -16.660
bonds (distance) P-C4' energy: -18.555
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -50.596
Dist. restrs. and SS energy: 0.691 (S_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: 364
Temperature: 1.150000
Total energy: -551.987260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.987260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.278378 (E_RNA)
where:
Base-Base interactions energy: -402.023
where: short stacking energy: -161.583
Base-Backbone interact. energy: -0.001
local terms energy: -150.254651
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -29.897
flat angles C4'-P-C4' energy: -33.945
flat angles P-C4'-P energy: -19.535
tors. eta vs tors. theta energy: -43.434
Dist. restrs. and SS energy: 0.291 (S_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: 364
Temperature: 1.200000
Total energy: -532.291062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.291062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.792035 (E_RNA)
where:
Base-Base interactions energy: -398.567
where: short stacking energy: -158.386
Base-Backbone interact. energy: -0.248
local terms energy: -134.030656
where:
bonds (distance) C4'-P energy: -17.585
bonds (distance) P-C4' energy: -20.825
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -18.199
tors. eta vs tors. theta energy: -43.337
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -522.605712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.605712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.933136 (E_RNA)
where:
Base-Base interactions energy: -389.808
where: short stacking energy: -155.177
Base-Backbone interact. energy: -0.197
local terms energy: -132.927908
where:
bonds (distance) C4'-P energy: -21.959
bonds (distance) P-C4' energy: -22.655
flat angles C4'-P-C4' energy: -22.489
flat angles P-C4'-P energy: -20.620
tors. eta vs tors. theta energy: -45.206
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -521.138555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.138555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.019397 (E_RNA)
where:
Base-Base interactions energy: -378.005
where: short stacking energy: -148.094
Base-Backbone interact. energy: -0.011
local terms energy: -148.752879
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -32.782
flat angles C4'-P-C4' energy: -25.596
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -45.416
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.749 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -517.521997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.521997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.028343 (E_RNA)
where:
Base-Base interactions energy: -377.292
where: short stacking energy: -146.005
Base-Backbone interact. energy: -0.222
local terms energy: -142.829314
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -29.248
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -21.547
tors. eta vs tors. theta energy: -40.132
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -585.410273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.410273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.792201 (E_RNA)
where:
Base-Base interactions energy: -421.291
where: short stacking energy: -164.937
Base-Backbone interact. energy: -0.447
local terms energy: -164.054161
where:
bonds (distance) C4'-P energy: -30.235
bonds (distance) P-C4' energy: -26.657
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -49.834
Dist. restrs. and SS energy: 0.382 (S_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: 365
Temperature: 0.950000
Total energy: -592.449789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.449789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.772154 (E_RNA)
where:
Base-Base interactions energy: -428.287
where: short stacking energy: -165.429
Base-Backbone interact. energy: -0.004
local terms energy: -164.928230
where:
bonds (distance) C4'-P energy: -25.887
bonds (distance) P-C4' energy: -33.060
flat angles C4'-P-C4' energy: -31.114
flat angles P-C4'-P energy: -27.602
tors. eta vs tors. theta energy: -47.265
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -570.282777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.282777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.302848 (E_RNA)
where:
Base-Base interactions energy: -415.420
where: short stacking energy: -162.828
Base-Backbone interact. energy: -0.005
local terms energy: -157.529126
where:
bonds (distance) C4'-P energy: -24.695
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -33.339
flat angles P-C4'-P energy: -26.509
tors. eta vs tors. theta energy: -48.818
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -559.039330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.039330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.223474 (E_RNA)
where:
Base-Base interactions energy: -411.497
where: short stacking energy: -161.822
Base-Backbone interact. energy: -0.001
local terms energy: -147.725937
where:
bonds (distance) C4'-P energy: -24.060
bonds (distance) P-C4' energy: -20.967
flat angles C4'-P-C4' energy: -32.347
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -47.338
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: 5, replica: 2
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -561.077732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.077732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.153006 (E_RNA)
where:
Base-Base interactions energy: -412.865
where: short stacking energy: -162.535
Base-Backbone interact. energy: -0.145
local terms energy: -148.742414
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -31.509
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -45.325
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -546.955134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.955134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.468331 (E_RNA)
where:
Base-Base interactions energy: -408.199
where: short stacking energy: -157.284
Base-Backbone interact. energy: -0.002
local terms energy: -139.267318
where:
bonds (distance) C4'-P energy: -25.404
bonds (distance) P-C4' energy: -21.087
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -15.443
tors. eta vs tors. theta energy: -46.076
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -554.508429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.508429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.754131 (E_RNA)
where:
Base-Base interactions energy: -405.539
where: short stacking energy: -156.955
Base-Backbone interact. energy: -0.122
local terms energy: -149.092700
where:
bonds (distance) C4'-P energy: -19.225
bonds (distance) P-C4' energy: -30.943
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -46.736
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -541.404888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.404888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.615182 (E_RNA)
where:
Base-Base interactions energy: -400.307
where: short stacking energy: -152.762
Base-Backbone interact. energy: -0.138
local terms energy: -141.170098
where:
bonds (distance) C4'-P energy: -28.119
bonds (distance) P-C4' energy: -26.056
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -20.675
tors. eta vs tors. theta energy: -40.908
Dist. restrs. and SS energy: 0.210 (S_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: 365
Temperature: 1.300000
Total energy: -529.104947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.104947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.395762 (E_RNA)
where:
Base-Base interactions energy: -392.704
where: short stacking energy: -156.808
Base-Backbone interact. energy: -0.012
local terms energy: -136.979981
where:
bonds (distance) C4'-P energy: -23.505
bonds (distance) P-C4' energy: -20.175
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -43.857
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -507.755985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.755985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.068305 (E_RNA)
where:
Base-Base interactions energy: -372.105
where: short stacking energy: -141.874
Base-Backbone interact. energy: -0.009
local terms energy: -138.205792
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -26.402
flat angles P-C4'-P energy: -17.310
tors. eta vs tors. theta energy: -42.058
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -582.070590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.070590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.203968 (E_RNA)
where:
Base-Base interactions energy: -419.109
where: short stacking energy: -166.994
Base-Backbone interact. energy: -0.159
local terms energy: -164.236826
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -30.231
flat angles C4'-P-C4' energy: -34.710
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -49.044
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -575.760512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.760512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.870874 (E_RNA)
where:
Base-Base interactions energy: -417.299
where: short stacking energy: -160.683
Base-Backbone interact. energy: -0.216
local terms energy: -158.355190
where:
bonds (distance) C4'-P energy: -30.375
bonds (distance) P-C4' energy: -28.334
flat angles C4'-P-C4' energy: -34.505
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -43.448
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: 3, replica: 8
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -575.461668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.461668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.240628 (E_RNA)
where:
Base-Base interactions energy: -407.808
where: short stacking energy: -160.330
Base-Backbone interact. energy: -0.002
local terms energy: -169.389131
where:
bonds (distance) C4'-P energy: -32.684
bonds (distance) P-C4' energy: -25.335
flat angles C4'-P-C4' energy: -36.923
flat angles P-C4'-P energy: -26.689
tors. eta vs tors. theta energy: -47.758
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -553.786093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.786093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.047155 (E_RNA)
where:
Base-Base interactions energy: -401.102
where: short stacking energy: -162.684
Base-Backbone interact. energy: -0.008
local terms energy: -152.936589
where:
bonds (distance) C4'-P energy: -21.342
bonds (distance) P-C4' energy: -30.369
flat angles C4'-P-C4' energy: -33.710
flat angles P-C4'-P energy: -17.779
tors. eta vs tors. theta energy: -49.736
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -553.301149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.301149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.682242 (E_RNA)
where:
Base-Base interactions energy: -399.308
where: short stacking energy: -154.446
Base-Backbone interact. energy: -0.282
local terms energy: -154.091997
where:
bonds (distance) C4'-P energy: -27.111
bonds (distance) P-C4' energy: -24.431
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -46.550
Dist. restrs. and SS energy: 0.381 (S_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: 366
Temperature: 1.150000
Total energy: -548.716565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.716565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.913462 (E_RNA)
where:
Base-Base interactions energy: -410.119
where: short stacking energy: -159.156
Base-Backbone interact. energy: 1.567
local terms energy: -140.361345
where:
bonds (distance) C4'-P energy: -21.834
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -18.551
tors. eta vs tors. theta energy: -45.813
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -553.283777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.283777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.670505 (E_RNA)
where:
Base-Base interactions energy: -406.927
where: short stacking energy: -155.644
Base-Backbone interact. energy: -0.317
local terms energy: -146.426613
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -21.987
flat angles C4'-P-C4' energy: -24.394
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -47.723
Dist. restrs. and SS energy: 0.387 (S_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: 366
Temperature: 1.250000
Total energy: -527.175488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.175488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.247162 (E_RNA)
where:
Base-Base interactions energy: -387.497
where: short stacking energy: -143.834
Base-Backbone interact. energy: -0.017
local terms energy: -139.732881
where:
bonds (distance) C4'-P energy: -19.379
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -27.121
flat angles P-C4'-P energy: -20.582
tors. eta vs tors. theta energy: -43.565
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: 9, replica: 5
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -524.243374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.243374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.896446 (E_RNA)
where:
Base-Base interactions energy: -380.527
where: short stacking energy: -145.483
Base-Backbone interact. energy: -0.089
local terms energy: -144.280281
where:
bonds (distance) C4'-P energy: -21.737
bonds (distance) P-C4' energy: -25.567
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -18.726
tors. eta vs tors. theta energy: -47.168
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -491.385734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.385734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.310091 (E_RNA)
where:
Base-Base interactions energy: -381.887
where: short stacking energy: -148.356
Base-Backbone interact. energy: -0.005
local terms energy: -119.305543
where:
bonds (distance) C4'-P energy: -14.373
bonds (distance) P-C4' energy: -20.981
flat angles C4'-P-C4' energy: -24.426
flat angles P-C4'-P energy: -14.813
tors. eta vs tors. theta energy: -44.712
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 8.888 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -585.254823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.254823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.452890 (E_RNA)
where:
Base-Base interactions energy: -421.210
where: short stacking energy: -162.252
Base-Backbone interact. energy: -0.011
local terms energy: -164.592749
where:
bonds (distance) C4'-P energy: -30.610
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -25.748
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -580.044605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.044605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.532310 (E_RNA)
where:
Base-Base interactions energy: -421.968
where: short stacking energy: -165.087
Base-Backbone interact. energy: -0.254
local terms energy: -158.310117
where:
bonds (distance) C4'-P energy: -29.088
bonds (distance) P-C4' energy: -28.175
flat angles C4'-P-C4' energy: -34.672
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -46.202
Dist. restrs. and SS energy: 0.488 (S_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: 367
Temperature: 1.000000
Total energy: -569.414056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.414056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.895698 (E_RNA)
where:
Base-Base interactions energy: -414.100
where: short stacking energy: -166.848
Base-Backbone interact. energy: -0.001
local terms energy: -155.794594
where:
bonds (distance) C4'-P energy: -21.282
bonds (distance) P-C4' energy: -30.413
flat angles C4'-P-C4' energy: -35.154
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -46.245
Dist. restrs. and SS energy: 0.482 (S_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: 367
Temperature: 1.050000
Total energy: -563.831340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.831340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.394973 (E_RNA)
where:
Base-Base interactions energy: -407.445
where: short stacking energy: -159.423
Base-Backbone interact. energy: -0.219
local terms energy: -156.730816
where:
bonds (distance) C4'-P energy: -24.156
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -32.003
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -47.181
Dist. restrs. and SS energy: 0.564 (S_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: 367
Temperature: 1.100000
Total energy: -550.132266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.132266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.333157 (E_RNA)
where:
Base-Base interactions energy: -404.076
where: short stacking energy: -157.936
Base-Backbone interact. energy: -0.913
local terms energy: -145.343934
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -28.234
flat angles P-C4'-P energy: -20.084
tors. eta vs tors. theta energy: -47.416
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: 6, replica: 4
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -566.071082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.071082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.489010 (E_RNA)
where:
Base-Base interactions energy: -410.640
where: short stacking energy: -158.723
Base-Backbone interact. energy: -0.001
local terms energy: -158.852453
where:
bonds (distance) C4'-P energy: -29.812
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -27.646
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -46.824
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.004 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -532.613819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.613819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.764986 (E_RNA)
where:
Base-Base interactions energy: -386.719
where: short stacking energy: -153.001
Base-Backbone interact. energy: -0.005
local terms energy: -147.040121
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -29.292
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -46.686
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -521.662908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.662908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.941449 (E_RNA)
where:
Base-Base interactions energy: -380.788
where: short stacking energy: -147.628
Base-Backbone interact. energy: -0.504
local terms energy: -140.649803
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -20.360
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -45.357
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: 9, replica: 5
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -512.477585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.477585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.102942 (E_RNA)
where:
Base-Base interactions energy: -388.926
where: short stacking energy: -146.549
Base-Backbone interact. energy: -0.242
local terms energy: -124.394936
where:
bonds (distance) C4'-P energy: -3.229
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -18.921
tors. eta vs tors. theta energy: -41.535
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -463.854653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.854653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.636046 (E_RNA)
where:
Base-Base interactions energy: -349.993
where: short stacking energy: -127.283
Base-Backbone interact. energy: -0.151
local terms energy: -116.549873
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -22.095
flat angles C4'-P-C4' energy: -19.269
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -32.658
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -589.725633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.725633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.033775 (E_RNA)
where:
Base-Base interactions energy: -421.904
where: short stacking energy: -164.215
Base-Backbone interact. energy: -0.569
local terms energy: -167.729701
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -33.617
flat angles C4'-P-C4' energy: -34.028
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -45.901
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -577.792702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.792702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.693731 (E_RNA)
where:
Base-Base interactions energy: -426.804
where: short stacking energy: -169.449
Base-Backbone interact. energy: -0.001
local terms energy: -152.685814
where:
bonds (distance) C4'-P energy: -26.492
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -32.603
flat angles P-C4'-P energy: -20.213
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -568.807891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.807891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.995819 (E_RNA)
where:
Base-Base interactions energy: -419.021
where: short stacking energy: -164.139
Base-Backbone interact. energy: -0.045
local terms energy: -149.929939
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -26.618
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -45.737
Dist. restrs. and SS energy: 0.188 (S_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: 368
Temperature: 1.050000
Total energy: -565.364996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.364996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.412350 (E_RNA)
where:
Base-Base interactions energy: -403.660
where: short stacking energy: -152.798
Base-Backbone interact. energy: -0.015
local terms energy: -161.736893
where:
bonds (distance) C4'-P energy: -22.123
bonds (distance) P-C4' energy: -33.880
flat angles C4'-P-C4' energy: -31.960
flat angles P-C4'-P energy: -28.885
tors. eta vs tors. theta energy: -44.889
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: 368
Temperature: 1.100000
Total energy: -557.571479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.571479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.940464 (E_RNA)
where:
Base-Base interactions energy: -410.140
where: short stacking energy: -156.848
Base-Backbone interact. energy: -0.416
local terms energy: -147.383903
where:
bonds (distance) C4'-P energy: -22.915
bonds (distance) P-C4' energy: -22.637
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -47.412
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -542.502218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.502218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.711170 (E_RNA)
where:
Base-Base interactions energy: -396.984
where: short stacking energy: -153.622
Base-Backbone interact. energy: -0.575
local terms energy: -145.151932
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -43.636
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: 7, replica: 3
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -516.668789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.668789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.065869 (E_RNA)
where:
Base-Base interactions energy: -383.234
where: short stacking energy: -138.009
Base-Backbone interact. energy: -0.153
local terms energy: -133.678657
where:
bonds (distance) C4'-P energy: -18.575
bonds (distance) P-C4' energy: -19.981
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -43.352
Dist. restrs. and SS energy: 0.397 (S_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: 368
Temperature: 1.250000
Total energy: -539.083464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.083464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.300608 (E_RNA)
where:
Base-Base interactions energy: -396.579
where: short stacking energy: -157.931
Base-Backbone interact. energy: -0.447
local terms energy: -142.768145
where:
bonds (distance) C4'-P energy: -29.301
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: -48.162
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -493.847588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.847588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.489847 (E_RNA)
where:
Base-Base interactions energy: -371.729
where: short stacking energy: -138.207
Base-Backbone interact. energy: 2.460
local terms energy: -125.220989
where:
bonds (distance) C4'-P energy: -18.116
bonds (distance) P-C4' energy: -23.178
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -17.068
tors. eta vs tors. theta energy: -39.841
Dist. restrs. and SS energy: 0.642 (S_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: 368
Temperature: 1.350000
Total energy: -511.383737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.383737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.336238 (E_RNA)
where:
Base-Base interactions energy: -373.282
where: short stacking energy: -140.892
Base-Backbone interact. energy: -0.995
local terms energy: -138.497264
where:
bonds (distance) C4'-P energy: -19.550
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -31.385
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -41.262
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -587.476572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.476572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.672691 (E_RNA)
where:
Base-Base interactions energy: -426.358
where: short stacking energy: -170.509
Base-Backbone interact. energy: -0.001
local terms energy: -161.677102
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -22.696
flat angles C4'-P-C4' energy: -34.966
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -52.644
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -575.588525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.588525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.158096 (E_RNA)
where:
Base-Base interactions energy: -414.549
where: short stacking energy: -162.995
Base-Backbone interact. energy: -0.524
local terms energy: -162.003954
where:
bonds (distance) C4'-P energy: -27.496
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -34.498
flat angles P-C4'-P energy: -26.187
tors. eta vs tors. theta energy: -45.777
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -577.611573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.611573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.640583 (E_RNA)
where:
Base-Base interactions energy: -422.536
where: short stacking energy: -167.921
Base-Backbone interact. energy: -0.001
local terms energy: -155.519384
where:
bonds (distance) C4'-P energy: -29.409
bonds (distance) P-C4' energy: -24.302
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -48.896
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -564.972242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.972242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.617871 (E_RNA)
where:
Base-Base interactions energy: -409.634
where: short stacking energy: -158.179
Base-Backbone interact. energy: -0.006
local terms energy: -155.977950
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -30.231
flat angles C4'-P-C4' energy: -33.291
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -44.577
Dist. restrs. and SS energy: 0.646 (S_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: 369
Temperature: 1.100000
Total energy: -557.804464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.804464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.969051 (E_RNA)
where:
Base-Base interactions energy: -411.979
where: short stacking energy: -165.533
Base-Backbone interact. energy: -0.005
local terms energy: -147.605421
where:
bonds (distance) C4'-P energy: -19.313
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -34.417
flat angles P-C4'-P energy: -24.138
tors. eta vs tors. theta energy: -50.387
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -549.051116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.051116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.643895 (E_RNA)
where:
Base-Base interactions energy: -404.644
where: short stacking energy: -159.349
Base-Backbone interact. energy: -0.014
local terms energy: -144.986219
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -24.155
flat angles C4'-P-C4' energy: -30.940
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -42.691
Dist. restrs. and SS energy: 0.593 (S_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: 369
Temperature: 1.200000
Total energy: -538.245121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.245121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.429717 (E_RNA)
where:
Base-Base interactions energy: -409.822
where: short stacking energy: -162.923
Base-Backbone interact. energy: -0.163
local terms energy: -128.445196
where:
bonds (distance) C4'-P energy: -12.477
bonds (distance) P-C4' energy: -23.190
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -17.020
tors. eta vs tors. theta energy: -47.248
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -514.421693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.421693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.636476 (E_RNA)
where:
Base-Base interactions energy: -370.935
where: short stacking energy: -149.085
Base-Backbone interact. energy: -0.177
local terms energy: -143.695591
where:
bonds (distance) C4'-P energy: -23.885
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -41.095
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -521.800306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.800306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.155738 (E_RNA)
where:
Base-Base interactions energy: -386.036
where: short stacking energy: -147.967
Base-Backbone interact. energy: -0.179
local terms energy: -135.941288
where:
bonds (distance) C4'-P energy: -23.904
bonds (distance) P-C4' energy: -23.673
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -42.867
Dist. restrs. and SS energy: 0.355 (S_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: 369
Temperature: 1.350000
Total energy: -509.710811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.710811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.998219 (E_RNA)
where:
Base-Base interactions energy: -368.817
where: short stacking energy: -139.651
Base-Backbone interact. energy: -0.114
local terms energy: -141.392897
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -31.445
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -15.856
tors. eta vs tors. theta energy: -41.560
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -596.109492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.109492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.421173 (E_RNA)
where:
Base-Base interactions energy: -430.075
where: short stacking energy: -172.208
Base-Backbone interact. energy: -0.002
local terms energy: -166.343777
where:
bonds (distance) C4'-P energy: -24.840
bonds (distance) P-C4' energy: -32.350
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -29.631
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.312 (S_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: 370
Temperature: 0.950000
Total energy: -577.211210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.211210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.252796 (E_RNA)
where:
Base-Base interactions energy: -421.589
where: short stacking energy: -162.713
Base-Backbone interact. energy: -0.052
local terms energy: -155.858072
where:
bonds (distance) C4'-P energy: -18.656
bonds (distance) P-C4' energy: -29.218
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -26.833
tors. eta vs tors. theta energy: -48.313
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -571.464469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.464469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.661243 (E_RNA)
where:
Base-Base interactions energy: -414.453
where: short stacking energy: -162.019
Base-Backbone interact. energy: -0.002
local terms energy: -157.206591
where:
bonds (distance) C4'-P energy: -26.020
bonds (distance) P-C4' energy: -27.640
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -45.500
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -568.131552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.131552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.385895 (E_RNA)
where:
Base-Base interactions energy: -411.642
where: short stacking energy: -159.990
Base-Backbone interact. energy: -0.003
local terms energy: -156.741333
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -49.545
Dist. restrs. and SS energy: 0.254 (S_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: 370
Temperature: 1.100000
Total energy: -562.134931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.134931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.326698 (E_RNA)
where:
Base-Base interactions energy: -412.642
where: short stacking energy: -160.536
Base-Backbone interact. energy: -0.122
local terms energy: -150.184353
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -27.485
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -19.590
tors. eta vs tors. theta energy: -47.041
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -545.262191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.262191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.544730 (E_RNA)
where:
Base-Base interactions energy: -401.778
where: short stacking energy: -155.531
Base-Backbone interact. energy: -0.226
local terms energy: -143.540950
where:
bonds (distance) C4'-P energy: -22.008
bonds (distance) P-C4' energy: -27.611
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -46.055
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: 7, replica: 1
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -532.874676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.874676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.292004 (E_RNA)
where:
Base-Base interactions energy: -394.432
where: short stacking energy: -148.983
Base-Backbone interact. energy: -0.731
local terms energy: -139.678929
where:
bonds (distance) C4'-P energy: -30.300
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -23.064
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: -44.278
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -523.396625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.396625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.797760 (E_RNA)
where:
Base-Base interactions energy: -389.930
where: short stacking energy: -148.959
Base-Backbone interact. energy: -0.134
local terms energy: -134.424864
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -20.755
flat angles C4'-P-C4' energy: -24.787
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -41.574
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -510.649004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.649004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.221953 (E_RNA)
where:
Base-Base interactions energy: -381.583
where: short stacking energy: -148.358
Base-Backbone interact. energy: -0.284
local terms energy: -129.354383
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -26.508
flat angles P-C4'-P energy: -15.229
tors. eta vs tors. theta energy: -41.816
Dist. restrs. and SS energy: 0.573 (S_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: 370
Temperature: 1.350000
Total energy: -502.150335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.150335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.815673 (E_RNA)
where:
Base-Base interactions energy: -379.381
where: short stacking energy: -148.807
Base-Backbone interact. energy: -0.088
local terms energy: -125.252380
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -21.742
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -16.194
tors. eta vs tors. theta energy: -40.925
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -584.948903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.948903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.089682 (E_RNA)
where:
Base-Base interactions energy: -421.839
where: short stacking energy: -167.401
Base-Backbone interact. energy: -0.003
local terms energy: -163.247405
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -29.890
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -24.997
tors. eta vs tors. theta energy: -49.735
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -584.252554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.252554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.368435 (E_RNA)
where:
Base-Base interactions energy: -425.139
where: short stacking energy: -167.616
Base-Backbone interact. energy: -0.044
local terms energy: -159.185323
where:
bonds (distance) C4'-P energy: -30.884
bonds (distance) P-C4' energy: -24.080
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -47.273
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: 3, replica: 7
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -573.408112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.408112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.517322 (E_RNA)
where:
Base-Base interactions energy: -417.728
where: short stacking energy: -164.817
Base-Backbone interact. energy: -0.000
local terms energy: -155.789489
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -22.900
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -28.658
tors. eta vs tors. theta energy: -50.077
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: 4, replica: 9
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -555.564649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.564649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.810960 (E_RNA)
where:
Base-Base interactions energy: -413.025
where: short stacking energy: -163.631
Base-Backbone interact. energy: -0.106
local terms energy: -142.679573
where:
bonds (distance) C4'-P energy: -22.569
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -28.278
flat angles P-C4'-P energy: -16.740
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -568.545901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.545901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.802256 (E_RNA)
where:
Base-Base interactions energy: -405.180
where: short stacking energy: -156.243
Base-Backbone interact. energy: -0.134
local terms energy: -163.488510
where:
bonds (distance) C4'-P energy: -26.689
bonds (distance) P-C4' energy: -32.087
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -48.706
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -560.085870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.085870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.384524 (E_RNA)
where:
Base-Base interactions energy: -405.489
where: short stacking energy: -157.732
Base-Backbone interact. energy: -0.290
local terms energy: -154.604948
where:
bonds (distance) C4'-P energy: -31.002
bonds (distance) P-C4' energy: -25.748
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -46.327
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -541.916342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.916342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.683449 (E_RNA)
where:
Base-Base interactions energy: -403.308
where: short stacking energy: -157.289
Base-Backbone interact. energy: 1.231
local terms energy: -140.607135
where:
bonds (distance) C4'-P energy: -24.027
bonds (distance) P-C4' energy: -25.819
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: -45.586
Dist. restrs. and SS energy: 0.767 (S_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: 371
Temperature: 1.250000
Total energy: -523.391100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.391100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.593406 (E_RNA)
where:
Base-Base interactions energy: -387.818
where: short stacking energy: -144.142
Base-Backbone interact. energy: -0.093
local terms energy: -136.618008
where:
bonds (distance) C4'-P energy: -20.724
bonds (distance) P-C4' energy: -23.993
flat angles C4'-P-C4' energy: -27.006
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -42.913
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -515.966463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.966463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.065758 (E_RNA)
where:
Base-Base interactions energy: -387.701
where: short stacking energy: -148.984
Base-Backbone interact. energy: -0.030
local terms energy: -128.334531
where:
bonds (distance) C4'-P energy: -22.040
bonds (distance) P-C4' energy: -24.167
flat angles C4'-P-C4' energy: -20.569
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -41.571
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -519.251384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.251384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.808179 (E_RNA)
where:
Base-Base interactions energy: -381.859
where: short stacking energy: -147.294
Base-Backbone interact. energy: -0.007
local terms energy: -140.203692
where:
bonds (distance) C4'-P energy: -21.473
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -14.853
tors. eta vs tors. theta energy: -47.279
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -588.951158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.951158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.125359 (E_RNA)
where:
Base-Base interactions energy: -427.878
where: short stacking energy: -167.105
Base-Backbone interact. energy: -0.059
local terms energy: -161.199350
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -31.315
flat angles P-C4'-P energy: -26.960
tors. eta vs tors. theta energy: -48.467
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -570.866697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.866697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.024222 (E_RNA)
where:
Base-Base interactions energy: -417.881
where: short stacking energy: -161.905
Base-Backbone interact. energy: -0.064
local terms energy: -153.079325
where:
bonds (distance) C4'-P energy: -23.566
bonds (distance) P-C4' energy: -31.620
flat angles C4'-P-C4' energy: -27.663
flat angles P-C4'-P energy: -26.259
tors. eta vs tors. theta energy: -43.970
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: 3, replica: 9
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -565.726739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.726739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.995539 (E_RNA)
where:
Base-Base interactions energy: -414.346
where: short stacking energy: -161.799
Base-Backbone interact. energy: -0.020
local terms energy: -151.751014
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -21.107
flat angles C4'-P-C4' energy: -31.778
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -47.942
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -579.566824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.566824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.947220 (E_RNA)
where:
Base-Base interactions energy: -420.590
where: short stacking energy: -174.590
Base-Backbone interact. energy: -0.123
local terms energy: -159.234310
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -31.221
flat angles P-C4'-P energy: -19.450
tors. eta vs tors. theta energy: -50.915
Dist. restrs. and SS energy: 0.380 (S_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: 372
Temperature: 1.100000
Total energy: -558.730023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.730023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.130534 (E_RNA)
where:
Base-Base interactions energy: -412.708
where: short stacking energy: -162.238
Base-Backbone interact. energy: -0.041
local terms energy: -146.381303
where:
bonds (distance) C4'-P energy: -21.628
bonds (distance) P-C4' energy: -24.350
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -46.142
Dist. restrs. and SS energy: 0.401 (S_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: 372
Temperature: 1.150000
Total energy: -548.146646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.146646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.498796 (E_RNA)
where:
Base-Base interactions energy: -403.985
where: short stacking energy: -157.147
Base-Backbone interact. energy: -0.594
local terms energy: -143.918902
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -33.880
flat angles P-C4'-P energy: -22.840
tors. eta vs tors. theta energy: -44.613
Dist. restrs. and SS energy: 0.352 (S_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: 372
Temperature: 1.200000
Total energy: -513.961228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.961228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.366518 (E_RNA)
where:
Base-Base interactions energy: -379.859
where: short stacking energy: -140.805
Base-Backbone interact. energy: -0.255
local terms energy: -134.437167
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -22.147
flat angles C4'-P-C4' energy: -31.278
flat angles P-C4'-P energy: -18.062
tors. eta vs tors. theta energy: -40.530
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -552.854742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.854742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.071312 (E_RNA)
where:
Base-Base interactions energy: -403.997
where: short stacking energy: -159.647
Base-Backbone interact. energy: -0.009
local terms energy: -149.781151
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -26.292
flat angles C4'-P-C4' energy: -25.371
flat angles P-C4'-P energy: -25.805
tors. eta vs tors. theta energy: -45.785
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -533.218598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.218598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.768166 (E_RNA)
where:
Base-Base interactions energy: -384.259
where: short stacking energy: -144.874
Base-Backbone interact. energy: -0.046
local terms energy: -149.567018
where:
bonds (distance) C4'-P energy: -30.585
bonds (distance) P-C4' energy: -26.472
flat angles C4'-P-C4' energy: -28.896
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -42.897
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -525.227538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.227538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.534205 (E_RNA)
where:
Base-Base interactions energy: -384.043
where: short stacking energy: -149.543
Base-Backbone interact. energy: -0.003
local terms energy: -141.627684
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -20.517
tors. eta vs tors. theta energy: -43.734
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -594.454396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.454396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.725925 (E_RNA)
where:
Base-Base interactions energy: -422.964
where: short stacking energy: -167.642
Base-Backbone interact. energy: -0.004
local terms energy: -171.774815
where:
bonds (distance) C4'-P energy: -27.529
bonds (distance) P-C4' energy: -32.717
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -27.806
tors. eta vs tors. theta energy: -51.264
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -571.717646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.717646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.904140 (E_RNA)
where:
Base-Base interactions energy: -416.822
where: short stacking energy: -162.305
Base-Backbone interact. energy: -0.237
local terms energy: -156.121388
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -47.966
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -564.367119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.367119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.566927 (E_RNA)
where:
Base-Base interactions energy: -416.008
where: short stacking energy: -165.130
Base-Backbone interact. energy: -0.015
local terms energy: -149.314584
where:
bonds (distance) C4'-P energy: -30.171
bonds (distance) P-C4' energy: -23.548
flat angles C4'-P-C4' energy: -27.554
flat angles P-C4'-P energy: -19.456
tors. eta vs tors. theta energy: -48.586
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -568.669279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.669279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.005995 (E_RNA)
where:
Base-Base interactions energy: -409.797
where: short stacking energy: -164.682
Base-Backbone interact. energy: -0.001
local terms energy: -159.207693
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -33.537
flat angles P-C4'-P energy: -21.133
tors. eta vs tors. theta energy: -48.726
Dist. restrs. and SS energy: 0.337 (S_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: 373
Temperature: 1.100000
Total energy: -562.488629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.488629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.545336 (E_RNA)
where:
Base-Base interactions energy: -423.899
where: short stacking energy: -166.019
Base-Backbone interact. energy: -0.088
local terms energy: -138.558057
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -18.882
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -42.363
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -542.249475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.249475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.610110 (E_RNA)
where:
Base-Base interactions energy: -392.939
where: short stacking energy: -152.840
Base-Backbone interact. energy: 2.131
local terms energy: -151.801992
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -30.392
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -44.817
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -538.228552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.228552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.509238 (E_RNA)
where:
Base-Base interactions energy: -394.774
where: short stacking energy: -154.102
Base-Backbone interact. energy: -0.006
local terms energy: -144.842169
where:
bonds (distance) C4'-P energy: -20.385
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -21.223
tors. eta vs tors. theta energy: -44.047
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -534.858941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.858941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.206904 (E_RNA)
where:
Base-Base interactions energy: -396.915
where: short stacking energy: -150.079
Base-Backbone interact. energy: -0.015
local terms energy: -141.072531
where:
bonds (distance) C4'-P energy: -21.485
bonds (distance) P-C4' energy: -22.232
flat angles C4'-P-C4' energy: -27.973
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -44.264
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -527.485288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.485288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.548867 (E_RNA)
where:
Base-Base interactions energy: -385.230
where: short stacking energy: -151.492
Base-Backbone interact. energy: -0.048
local terms energy: -142.269973
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -26.244
flat angles C4'-P-C4' energy: -28.781
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -43.342
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -520.831865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.831865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.159371 (E_RNA)
where:
Base-Base interactions energy: -397.638
where: short stacking energy: -157.990
Base-Backbone interact. energy: -0.072
local terms energy: -124.642432
where:
bonds (distance) C4'-P energy: -22.727
bonds (distance) P-C4' energy: -15.755
flat angles C4'-P-C4' energy: -25.916
flat angles P-C4'-P energy: -16.907
tors. eta vs tors. theta energy: -43.338
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -578.632896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.632896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.994573 (E_RNA)
where:
Base-Base interactions energy: -419.468
where: short stacking energy: -164.087
Base-Backbone interact. energy: -0.001
local terms energy: -160.861921
where:
bonds (distance) C4'-P energy: -29.164
bonds (distance) P-C4' energy: -32.033
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -46.693
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -584.451285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.451285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.666618 (E_RNA)
where:
Base-Base interactions energy: -416.054
where: short stacking energy: -163.095
Base-Backbone interact. energy: -0.001
local terms energy: -168.612043
where:
bonds (distance) C4'-P energy: -30.092
bonds (distance) P-C4' energy: -32.234
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -27.470
tors. eta vs tors. theta energy: -47.917
Dist. restrs. and SS energy: 0.215 (S_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: 374
Temperature: 1.000000
Total energy: -577.251265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.251265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.442156 (E_RNA)
where:
Base-Base interactions energy: -418.626
where: short stacking energy: -172.437
Base-Backbone interact. energy: -0.481
local terms energy: -158.335325
where:
bonds (distance) C4'-P energy: -27.214
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -50.982
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: 4, replica: 6
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -558.657321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.657321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.779107 (E_RNA)
where:
Base-Base interactions energy: -408.833
where: short stacking energy: -157.174
Base-Backbone interact. energy: -0.341
local terms energy: -149.604144
where:
bonds (distance) C4'-P energy: -23.018
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -20.901
tors. eta vs tors. theta energy: -46.426
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -557.438606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.438606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.065597 (E_RNA)
where:
Base-Base interactions energy: -408.021
where: short stacking energy: -156.965
Base-Backbone interact. energy: -0.027
local terms energy: -150.017518
where:
bonds (distance) C4'-P energy: -19.805
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -45.544
Dist. restrs. and SS energy: 0.627 (S_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: 374
Temperature: 1.150000
Total energy: -556.887956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.887956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.961490 (E_RNA)
where:
Base-Base interactions energy: -406.382
where: short stacking energy: -155.546
Base-Backbone interact. energy: -0.010
local terms energy: -150.694692
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -20.756
tors. eta vs tors. theta energy: -44.387
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -545.546066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.546066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.940283 (E_RNA)
where:
Base-Base interactions energy: -402.395
where: short stacking energy: -161.825
Base-Backbone interact. energy: -0.011
local terms energy: -143.534321
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -29.825
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -46.695
Dist. restrs. and SS energy: 0.394 (S_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: 374
Temperature: 1.250000
Total energy: -529.882046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.882046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.240764 (E_RNA)
where:
Base-Base interactions energy: -390.717
where: short stacking energy: -145.761
Base-Backbone interact. energy: -0.120
local terms energy: -139.403851
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -21.589
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -18.748
tors. eta vs tors. theta energy: -41.931
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: 9, replica: 5
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -529.268451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.268451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.505825 (E_RNA)
where:
Base-Base interactions energy: -405.347
where: short stacking energy: -155.960
Base-Backbone interact. energy: -0.032
local terms energy: -124.127006
where:
bonds (distance) C4'-P energy: -27.915
bonds (distance) P-C4' energy: -12.189
flat angles C4'-P-C4' energy: -24.430
flat angles P-C4'-P energy: -15.747
tors. eta vs tors. theta energy: -43.845
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: 10, replica: 2
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -493.681263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.681263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.233818 (E_RNA)
where:
Base-Base interactions energy: -367.360
where: short stacking energy: -141.924
Base-Backbone interact. energy: -0.068
local terms energy: -126.806350
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -25.353
flat angles C4'-P-C4' energy: -22.212
flat angles P-C4'-P energy: -19.535
tors. eta vs tors. theta energy: -41.464
Dist. restrs. and SS energy: 0.553 (S_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: 375
Temperature: 0.900000
Total energy: -587.313410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.313410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.414536 (E_RNA)
where:
Base-Base interactions energy: -423.522
where: short stacking energy: -170.974
Base-Backbone interact. energy: -0.007
local terms energy: -164.014880
where:
bonds (distance) C4'-P energy: -31.067
bonds (distance) P-C4' energy: -28.444
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -51.191
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -577.807232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.807232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.894507 (E_RNA)
where:
Base-Base interactions energy: -417.176
where: short stacking energy: -165.398
Base-Backbone interact. energy: -0.241
local terms energy: -160.477555
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -28.566
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -24.015
tors. eta vs tors. theta energy: -50.185
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -579.962762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.962762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.246860 (E_RNA)
where:
Base-Base interactions energy: -419.173
where: short stacking energy: -167.904
Base-Backbone interact. energy: -0.001
local terms energy: -161.073087
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -30.864
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -25.513
tors. eta vs tors. theta energy: -46.777
Dist. restrs. and SS energy: 0.284 (S_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: 375
Temperature: 1.050000
Total energy: -564.904601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.904601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.385078 (E_RNA)
where:
Base-Base interactions energy: -412.379
where: short stacking energy: -166.314
Base-Backbone interact. energy: -0.825
local terms energy: -152.181227
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -21.752
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -25.450
tors. eta vs tors. theta energy: -49.100
Dist. restrs. and SS energy: 0.480 (S_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: 375
Temperature: 1.100000
Total energy: -561.539309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.539309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.575452 (E_RNA)
where:
Base-Base interactions energy: -414.063
where: short stacking energy: -159.529
Base-Backbone interact. energy: -0.011
local terms energy: -147.500971
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -25.927
flat angles C4'-P-C4' energy: -25.789
flat angles P-C4'-P energy: -26.308
tors. eta vs tors. theta energy: -48.331
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -564.074012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.074012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.212184 (E_RNA)
where:
Base-Base interactions energy: -412.548
where: short stacking energy: -164.754
Base-Backbone interact. energy: -0.099
local terms energy: -151.565106
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -526.453243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.453243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.570676 (E_RNA)
where:
Base-Base interactions energy: -376.573
where: short stacking energy: -147.959
Base-Backbone interact. energy: 0.907
local terms energy: -150.904992
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -29.229
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -43.536
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -536.662577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.662577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.898786 (E_RNA)
where:
Base-Base interactions energy: -396.562
where: short stacking energy: -155.008
Base-Backbone interact. energy: -0.106
local terms energy: -140.230447
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -24.452
flat angles C4'-P-C4' energy: -29.246
flat angles P-C4'-P energy: -15.259
tors. eta vs tors. theta energy: -46.289
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -517.083491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.083491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.268745 (E_RNA)
where:
Base-Base interactions energy: -385.052
where: short stacking energy: -144.734
Base-Backbone interact. energy: -0.159
local terms energy: -132.057931
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -14.333
flat angles C4'-P-C4' energy: -29.624
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -46.121
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -498.674986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.674986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.480502 (E_RNA)
where:
Base-Base interactions energy: -372.678
where: short stacking energy: -141.805
Base-Backbone interact. energy: -0.217
local terms energy: -127.585673
where:
bonds (distance) C4'-P energy: -18.865
bonds (distance) P-C4' energy: -24.250
flat angles C4'-P-C4' energy: -28.380
flat angles P-C4'-P energy: -14.476
tors. eta vs tors. theta energy: -41.614
Dist. restrs. and SS energy: 1.806 (S_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: 376
Temperature: 0.900000
Total energy: -593.227659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.227659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.430204 (E_RNA)
where:
Base-Base interactions energy: -427.208
where: short stacking energy: -168.341
Base-Backbone interact. energy: -0.002
local terms energy: -166.219764
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -31.739
flat angles C4'-P-C4' energy: -33.048
flat angles P-C4'-P energy: -24.968
tors. eta vs tors. theta energy: -49.766
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -580.400609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.400609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.624282 (E_RNA)
where:
Base-Base interactions energy: -419.101
where: short stacking energy: -165.822
Base-Backbone interact. energy: -0.012
local terms energy: -162.080790
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -33.999
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -48.998
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -579.775143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.775143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.942022 (E_RNA)
where:
Base-Base interactions energy: -421.607
where: short stacking energy: -171.141
Base-Backbone interact. energy: -0.050
local terms energy: -158.285049
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -23.260
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -49.054
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: 4, replica: 10
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -566.848386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.848386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.292226 (E_RNA)
where:
Base-Base interactions energy: -411.408
where: short stacking energy: -166.146
Base-Backbone interact. energy: -0.164
local terms energy: -155.720517
where:
bonds (distance) C4'-P energy: -24.340
bonds (distance) P-C4' energy: -30.422
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -48.981
Dist. restrs. and SS energy: 0.444 (S_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: 376
Temperature: 1.100000
Total energy: -561.848587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.848587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.045110 (E_RNA)
where:
Base-Base interactions energy: -419.078
where: short stacking energy: -163.703
Base-Backbone interact. energy: -0.005
local terms energy: -142.962240
where:
bonds (distance) C4'-P energy: -22.684
bonds (distance) P-C4' energy: -23.160
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -16.086
tors. eta vs tors. theta energy: -49.151
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -547.570687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.570687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.991099 (E_RNA)
where:
Base-Base interactions energy: -399.073
where: short stacking energy: -151.886
Base-Backbone interact. energy: -0.019
local terms energy: -148.898576
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -31.070
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -41.931
Dist. restrs. and SS energy: 0.420 (S_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: 376
Temperature: 1.200000
Total energy: -543.139419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.139419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.894862 (E_RNA)
where:
Base-Base interactions energy: -392.688
where: short stacking energy: -157.756
Base-Backbone interact. energy: -0.167
local terms energy: -152.573425
where:
bonds (distance) C4'-P energy: -30.085
bonds (distance) P-C4' energy: -26.100
flat angles C4'-P-C4' energy: -28.280
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -44.648
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -519.793819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.793819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.303090 (E_RNA)
where:
Base-Base interactions energy: -380.973
where: short stacking energy: -145.185
Base-Backbone interact. energy: 0.113
local terms energy: -139.443628
where:
bonds (distance) C4'-P energy: -16.666
bonds (distance) P-C4' energy: -28.978
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -42.288
Dist. restrs. and SS energy: 0.509 (S_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: 376
Temperature: 1.300000
Total energy: -503.033649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.033649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.523610 (E_RNA)
where:
Base-Base interactions energy: -373.193
where: short stacking energy: -140.236
Base-Backbone interact. energy: -0.033
local terms energy: -131.329674
where:
bonds (distance) C4'-P energy: -23.582
bonds (distance) P-C4' energy: -28.207
flat angles C4'-P-C4' energy: -23.008
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -40.061
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -516.003030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.003030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.147027 (E_RNA)
where:
Base-Base interactions energy: -379.221
where: short stacking energy: -142.624
Base-Backbone interact. energy: -0.016
local terms energy: -136.910568
where:
bonds (distance) C4'-P energy: -16.106
bonds (distance) P-C4' energy: -23.539
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -44.639
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -594.526831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.526831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.676997 (E_RNA)
where:
Base-Base interactions energy: -424.254
where: short stacking energy: -175.058
Base-Backbone interact. energy: -0.123
local terms energy: -170.299934
where:
bonds (distance) C4'-P energy: -31.419
bonds (distance) P-C4' energy: -28.764
flat angles C4'-P-C4' energy: -34.232
flat angles P-C4'-P energy: -25.128
tors. eta vs tors. theta energy: -50.758
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -584.861266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.861266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.998704 (E_RNA)
where:
Base-Base interactions energy: -427.140
where: short stacking energy: -165.762
Base-Backbone interact. energy: -0.001
local terms energy: -157.857536
where:
bonds (distance) C4'-P energy: -29.584
bonds (distance) P-C4' energy: -24.706
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -47.789
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -560.374326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.374326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.630859 (E_RNA)
where:
Base-Base interactions energy: -412.058
where: short stacking energy: -166.693
Base-Backbone interact. energy: -0.020
local terms energy: -148.552384
where:
bonds (distance) C4'-P energy: -30.835
bonds (distance) P-C4' energy: -22.422
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -45.988
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: 4, replica: 10
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -570.477635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.477635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.886614 (E_RNA)
where:
Base-Base interactions energy: -423.048
where: short stacking energy: -168.769
Base-Backbone interact. energy: -0.042
local terms energy: -147.797094
where:
bonds (distance) C4'-P energy: -24.085
bonds (distance) P-C4' energy: -25.237
flat angles C4'-P-C4' energy: -32.141
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -46.406
Dist. restrs. and SS energy: 0.409 (S_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: 377
Temperature: 1.100000
Total energy: -552.615898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.615898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.072737 (E_RNA)
where:
Base-Base interactions energy: -414.583
where: short stacking energy: -162.994
Base-Backbone interact. energy: -0.486
local terms energy: -138.003109
where:
bonds (distance) C4'-P energy: -21.053
bonds (distance) P-C4' energy: -19.644
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -47.218
Dist. restrs. and SS energy: 0.457 (S_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: 377
Temperature: 1.150000
Total energy: -553.391425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.391425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.490073 (E_RNA)
where:
Base-Base interactions energy: -411.775
where: short stacking energy: -164.525
Base-Backbone interact. energy: -0.039
local terms energy: -141.676153
where:
bonds (distance) C4'-P energy: -19.789
bonds (distance) P-C4' energy: -21.546
flat angles C4'-P-C4' energy: -30.661
flat angles P-C4'-P energy: -22.299
tors. eta vs tors. theta energy: -47.381
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -539.664295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.664295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.797697 (E_RNA)
where:
Base-Base interactions energy: -392.966
where: short stacking energy: -150.679
Base-Backbone interact. energy: -0.191
local terms energy: -146.641607
where:
bonds (distance) C4'-P energy: -20.591
bonds (distance) P-C4' energy: -31.567
flat angles C4'-P-C4' energy: -28.389
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -43.720
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: 1
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -526.191743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.191743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.372150 (E_RNA)
where:
Base-Base interactions energy: -396.710
where: short stacking energy: -154.154
Base-Backbone interact. energy: -0.004
local terms energy: -129.658257
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -20.945
flat angles C4'-P-C4' energy: -29.104
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -46.329
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -508.291504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.291504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.582550 (E_RNA)
where:
Base-Base interactions energy: -382.173
where: short stacking energy: -147.793
Base-Backbone interact. energy: -1.017
local terms energy: -126.094097
where:
bonds (distance) C4'-P energy: -24.294
bonds (distance) P-C4' energy: -16.139
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -18.263
tors. eta vs tors. theta energy: -40.371
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -527.637148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.637148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.883543 (E_RNA)
where:
Base-Base interactions energy: -392.716
where: short stacking energy: -146.421
Base-Backbone interact. energy: 3.567
local terms energy: -138.735217
where:
bonds (distance) C4'-P energy: -20.169
bonds (distance) P-C4' energy: -30.981
flat angles C4'-P-C4' energy: -27.826
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -42.392
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -593.914255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.914255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.980670 (E_RNA)
where:
Base-Base interactions energy: -437.084
where: short stacking energy: -176.771
Base-Backbone interact. energy: -0.001
local terms energy: -156.895958
where:
bonds (distance) C4'-P energy: -19.996
bonds (distance) P-C4' energy: -28.684
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -51.246
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -585.691284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.691284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.908624 (E_RNA)
where:
Base-Base interactions energy: -426.340
where: short stacking energy: -167.692
Base-Backbone interact. energy: -0.050
local terms energy: -159.519028
where:
bonds (distance) C4'-P energy: -25.095
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -33.616
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -47.599
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: 3, replica: 9
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -568.154696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.154696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.357910 (E_RNA)
where:
Base-Base interactions energy: -419.275
where: short stacking energy: -168.690
Base-Backbone interact. energy: -0.184
local terms energy: -148.899021
where:
bonds (distance) C4'-P energy: -19.385
bonds (distance) P-C4' energy: -31.662
flat angles C4'-P-C4' energy: -26.075
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -49.691
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -564.591516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.591516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.964500 (E_RNA)
where:
Base-Base interactions energy: -408.095
where: short stacking energy: -161.777
Base-Backbone interact. energy: -0.011
local terms energy: -156.858065
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -26.488
flat angles C4'-P-C4' energy: -34.495
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -46.967
Dist. restrs. and SS energy: 0.373 (S_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: 378
Temperature: 1.100000
Total energy: -554.448395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.448395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.959223 (E_RNA)
where:
Base-Base interactions energy: -403.696
where: short stacking energy: -155.186
Base-Backbone interact. energy: -0.049
local terms energy: -151.213521
where:
bonds (distance) C4'-P energy: -24.962
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -27.229
flat angles P-C4'-P energy: -24.309
tors. eta vs tors. theta energy: -46.884
Dist. restrs. and SS energy: 0.511 (S_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: 378
Temperature: 1.150000
Total energy: -553.681965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.681965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.915311 (E_RNA)
where:
Base-Base interactions energy: -399.714
where: short stacking energy: -152.312
Base-Backbone interact. energy: -0.003
local terms energy: -155.242244
where:
bonds (distance) C4'-P energy: -23.928
bonds (distance) P-C4' energy: -28.066
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -26.825
tors. eta vs tors. theta energy: -46.650
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -550.624310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.624310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.060511 (E_RNA)
where:
Base-Base interactions energy: -398.471
where: short stacking energy: -153.927
Base-Backbone interact. energy: -0.280
local terms energy: -152.308958
where:
bonds (distance) C4'-P energy: -33.280
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -46.561
Dist. restrs. and SS energy: 0.436 (S_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: 378
Temperature: 1.250000
Total energy: -534.307699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.307699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.037971 (E_RNA)
where:
Base-Base interactions energy: -388.053
where: short stacking energy: -153.208
Base-Backbone interact. energy: -0.004
local terms energy: -146.980420
where:
bonds (distance) C4'-P energy: -27.276
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -25.591
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -46.362
Dist. restrs. and SS energy: 0.730 (S_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: 378
Temperature: 1.300000
Total energy: -490.143482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.143482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.088716 (E_RNA)
where:
Base-Base interactions energy: -364.050
where: short stacking energy: -142.907
Base-Backbone interact. energy: -0.158
local terms energy: -126.881082
where:
bonds (distance) C4'-P energy: -23.132
bonds (distance) P-C4' energy: -24.491
flat angles C4'-P-C4' energy: -24.830
flat angles P-C4'-P energy: -15.486
tors. eta vs tors. theta energy: -38.942
Dist. restrs. and SS energy: 0.945 (S_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: 378
Temperature: 1.350000
Total energy: -507.443857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.443857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.449702 (E_RNA)
where:
Base-Base interactions energy: -371.323
where: short stacking energy: -141.009
Base-Backbone interact. energy: -0.090
local terms energy: -137.037350
where:
bonds (distance) C4'-P energy: -23.800
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -24.720
flat angles P-C4'-P energy: -18.945
tors. eta vs tors. theta energy: -41.729
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -588.746993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.746993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.020990 (E_RNA)
where:
Base-Base interactions energy: -427.677
where: short stacking energy: -169.337
Base-Backbone interact. energy: -0.004
local terms energy: -161.339954
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -25.154
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -25.675
tors. eta vs tors. theta energy: -47.677
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -575.747899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.747899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.057253 (E_RNA)
where:
Base-Base interactions energy: -417.612
where: short stacking energy: -161.889
Base-Backbone interact. energy: -0.000
local terms energy: -158.444836
where:
bonds (distance) C4'-P energy: -27.666
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -34.803
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -46.359
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: 3, replica: 7
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -576.118768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.118768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.476449 (E_RNA)
where:
Base-Base interactions energy: -418.972
where: short stacking energy: -162.630
Base-Backbone interact. energy: -0.157
local terms energy: -158.539304
where:
bonds (distance) C4'-P energy: -27.331
bonds (distance) P-C4' energy: -29.676
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -47.053
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -548.273879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.455141 (E_RNA)
where:
Base-Base interactions energy: -403.709
where: short stacking energy: -153.860
Base-Backbone interact. energy: -0.012
local terms energy: -144.734458
where:
bonds (distance) C4'-P energy: -22.645
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -45.567
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: 5, replica: 10
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -559.998893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.998893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.262315 (E_RNA)
where:
Base-Base interactions energy: -408.384
where: short stacking energy: -158.495
Base-Backbone interact. energy: -0.002
local terms energy: -151.875868
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -29.048
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -45.428
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: 6, replica: 3
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -548.795731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.795731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.832384 (E_RNA)
where:
Base-Base interactions energy: -401.979
where: short stacking energy: -163.475
Base-Backbone interact. energy: -0.137
local terms energy: -148.163626
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -19.874
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -48.796
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -559.913942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.913942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.982204 (E_RNA)
where:
Base-Base interactions energy: -410.927
where: short stacking energy: -155.388
Base-Backbone interact. energy: -0.161
local terms energy: -149.894427
where:
bonds (distance) C4'-P energy: -29.237
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -26.780
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -44.204
Dist. restrs. and SS energy: 1.068 (S_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: 379
Temperature: 1.250000
Total energy: -534.203487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.203487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.624514 (E_RNA)
where:
Base-Base interactions energy: -391.467
where: short stacking energy: -148.154
Base-Backbone interact. energy: -0.222
local terms energy: -142.935447
where:
bonds (distance) C4'-P energy: -21.618
bonds (distance) P-C4' energy: -23.360
flat angles C4'-P-C4' energy: -34.809
flat angles P-C4'-P energy: -19.653
tors. eta vs tors. theta energy: -43.496
Dist. restrs. and SS energy: 0.421 (S_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: 379
Temperature: 1.300000
Total energy: -522.101035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.101035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.640769 (E_RNA)
where:
Base-Base interactions energy: -390.653
where: short stacking energy: -146.881
Base-Backbone interact. energy: -0.733
local terms energy: -131.254374
where:
bonds (distance) C4'-P energy: -17.760
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -46.600
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -524.612008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.612008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.787051 (E_RNA)
where:
Base-Base interactions energy: -395.702
where: short stacking energy: -149.153
Base-Backbone interact. energy: -0.001
local terms energy: -129.084078
where:
bonds (distance) C4'-P energy: -19.071
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -21.244
flat angles P-C4'-P energy: -20.056
tors. eta vs tors. theta energy: -45.278
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -591.795902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.795902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.447869 (E_RNA)
where:
Base-Base interactions energy: -424.988
where: short stacking energy: -169.097
Base-Backbone interact. energy: -0.305
local terms energy: -167.154916
where:
bonds (distance) C4'-P energy: -29.726
bonds (distance) P-C4' energy: -28.905
flat angles C4'-P-C4' energy: -33.740
flat angles P-C4'-P energy: -25.104
tors. eta vs tors. theta energy: -49.680
Dist. restrs. and SS energy: 0.652 (S_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: 380
Temperature: 0.950000
Total energy: -591.975572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.975572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.334503 (E_RNA)
where:
Base-Base interactions energy: -434.773
where: short stacking energy: -169.737
Base-Backbone interact. energy: -0.042
local terms energy: -157.519900
where:
bonds (distance) C4'-P energy: -21.642
bonds (distance) P-C4' energy: -31.812
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -48.602
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: 3, replica: 5
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -552.572202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.572202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.872905 (E_RNA)
where:
Base-Base interactions energy: -400.848
where: short stacking energy: -157.998
Base-Backbone interact. energy: -0.011
local terms energy: -152.013889
where:
bonds (distance) C4'-P energy: -19.842
bonds (distance) P-C4' energy: -29.958
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -24.722
tors. eta vs tors. theta energy: -46.666
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -566.509269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.509269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.572496 (E_RNA)
where:
Base-Base interactions energy: -418.245
where: short stacking energy: -161.475
Base-Backbone interact. energy: -0.001
local terms energy: -148.326624
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -21.087
flat angles C4'-P-C4' energy: -28.625
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -45.648
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: 10
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -559.947183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.947183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.227982 (E_RNA)
where:
Base-Base interactions energy: -400.437
where: short stacking energy: -158.098
Base-Backbone interact. energy: -0.042
local terms energy: -159.749205
where:
bonds (distance) C4'-P energy: -29.717
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -28.263
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -50.989
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: 6, replica: 3
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -552.304165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.304165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.643263 (E_RNA)
where:
Base-Base interactions energy: -405.164
where: short stacking energy: -161.661
Base-Backbone interact. energy: -0.000
local terms energy: -147.479173
where:
bonds (distance) C4'-P energy: -24.000
bonds (distance) P-C4' energy: -25.788
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -47.063
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: 1
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -543.834507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.834507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.243323 (E_RNA)
where:
Base-Base interactions energy: -395.240
where: short stacking energy: -156.967
Base-Backbone interact. energy: -0.128
local terms energy: -148.876055
where:
bonds (distance) C4'-P energy: -24.814
bonds (distance) P-C4' energy: -26.217
flat angles C4'-P-C4' energy: -33.831
flat angles P-C4'-P energy: -18.540
tors. eta vs tors. theta energy: -45.473
Dist. restrs. and SS energy: 0.409 (S_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: 380
Temperature: 1.250000
Total energy: -528.869277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.869277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.127801 (E_RNA)
where:
Base-Base interactions energy: -389.670
where: short stacking energy: -149.248
Base-Backbone interact. energy: -0.249
local terms energy: -139.208339
where:
bonds (distance) C4'-P energy: -22.438
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -20.796
tors. eta vs tors. theta energy: -44.196
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -510.919913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.919913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.552048 (E_RNA)
where:
Base-Base interactions energy: -385.990
where: short stacking energy: -150.208
Base-Backbone interact. energy: -0.756
local terms energy: -124.806392
where:
bonds (distance) C4'-P energy: -15.685
bonds (distance) P-C4' energy: -18.922
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -15.759
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 0.632 (S_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: 380
Temperature: 1.350000
Total energy: -516.614932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.614932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.100689 (E_RNA)
where:
Base-Base interactions energy: -386.393
where: short stacking energy: -145.768
Base-Backbone interact. energy: -0.003
local terms energy: -130.704283
where:
bonds (distance) C4'-P energy: -16.581
bonds (distance) P-C4' energy: -24.975
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -15.356
tors. eta vs tors. theta energy: -41.620
Dist. restrs. and SS energy: 0.486 (S_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: 381
Temperature: 0.900000
Total energy: -583.874297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.874297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.018689 (E_RNA)
where:
Base-Base interactions energy: -426.717
where: short stacking energy: -170.195
Base-Backbone interact. energy: -0.041
local terms energy: -157.260271
where:
bonds (distance) C4'-P energy: -24.483
bonds (distance) P-C4' energy: -28.604
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -50.822
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -581.155254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.155254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.254501 (E_RNA)
where:
Base-Base interactions energy: -419.425
where: short stacking energy: -164.960
Base-Backbone interact. energy: -0.013
local terms energy: -161.816315
where:
bonds (distance) C4'-P energy: -31.580
bonds (distance) P-C4' energy: -27.128
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -20.935
tors. eta vs tors. theta energy: -49.512
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: 5
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -560.994690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.994690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.244744 (E_RNA)
where:
Base-Base interactions energy: -402.398
where: short stacking energy: -161.532
Base-Backbone interact. energy: -0.054
local terms energy: -159.145249
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -32.771
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -45.970
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -569.300799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.300799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.557282 (E_RNA)
where:
Base-Base interactions energy: -406.412
where: short stacking energy: -157.889
Base-Backbone interact. energy: -0.042
local terms energy: -163.102609
where:
bonds (distance) C4'-P energy: -28.927
bonds (distance) P-C4' energy: -34.758
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -43.533
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -558.246408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.246408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.505022 (E_RNA)
where:
Base-Base interactions energy: -410.446
where: short stacking energy: -160.201
Base-Backbone interact. energy: -0.239
local terms energy: -147.820201
where:
bonds (distance) C4'-P energy: -20.426
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -45.841
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -545.931507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.931507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.277457 (E_RNA)
where:
Base-Base interactions energy: -397.884
where: short stacking energy: -153.856
Base-Backbone interact. energy: -0.649
local terms energy: -147.744350
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -25.986
flat angles C4'-P-C4' energy: -28.115
flat angles P-C4'-P energy: -18.565
tors. eta vs tors. theta energy: -46.120
Dist. restrs. and SS energy: 0.346 (S_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: 381
Temperature: 1.200000
Total energy: -534.773589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.773589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.993208 (E_RNA)
where:
Base-Base interactions energy: -389.873
where: short stacking energy: -147.773
Base-Backbone interact. energy: -0.011
local terms energy: -145.109195
where:
bonds (distance) C4'-P energy: -29.906
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -25.407
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -44.692
Dist. restrs. and SS energy: 0.220 (S_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: 381
Temperature: 1.250000
Total energy: -532.428928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.428928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.568162 (E_RNA)
where:
Base-Base interactions energy: -394.971
where: short stacking energy: -151.170
Base-Backbone interact. energy: -0.429
local terms energy: -137.168246
where:
bonds (distance) C4'-P energy: -18.209
bonds (distance) P-C4' energy: -17.785
flat angles C4'-P-C4' energy: -29.799
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -46.517
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: 2
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -526.752112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.752112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.458319 (E_RNA)
where:
Base-Base interactions energy: -388.284
where: short stacking energy: -146.510
Base-Backbone interact. energy: -0.289
local terms energy: -138.885673
where:
bonds (distance) C4'-P energy: -21.204
bonds (distance) P-C4' energy: -23.453
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -45.469
Dist. restrs. and SS energy: 0.706 (S_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: 381
Temperature: 1.350000
Total energy: -519.520780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.520780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.623244 (E_RNA)
where:
Base-Base interactions energy: -393.570
where: short stacking energy: -149.561
Base-Backbone interact. energy: -0.127
local terms energy: -126.229432
where:
bonds (distance) C4'-P energy: -15.301
bonds (distance) P-C4' energy: -21.933
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -38.444
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -593.913061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.913061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.037913 (E_RNA)
where:
Base-Base interactions energy: -436.997
where: short stacking energy: -169.952
Base-Backbone interact. energy: -0.237
local terms energy: -156.827224
where:
bonds (distance) C4'-P energy: -22.554
bonds (distance) P-C4' energy: -28.672
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -50.331
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -587.839163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.839163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.982608 (E_RNA)
where:
Base-Base interactions energy: -423.131
where: short stacking energy: -171.845
Base-Backbone interact. energy: -0.350
local terms energy: -164.501729
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -33.440
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -22.619
tors. eta vs tors. theta energy: -49.520
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: 3, replica: 5
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -562.500308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.500308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.706478 (E_RNA)
where:
Base-Base interactions energy: -410.617
where: short stacking energy: -149.136
Base-Backbone interact. energy: -0.077
local terms energy: -152.012682
where:
bonds (distance) C4'-P energy: -30.860
bonds (distance) P-C4' energy: -25.202
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -41.959
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: 4, replica: 10
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -565.575221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.575221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.882635 (E_RNA)
where:
Base-Base interactions energy: -404.295
where: short stacking energy: -157.630
Base-Backbone interact. energy: -0.601
local terms energy: -160.986453
where:
bonds (distance) C4'-P energy: -29.937
bonds (distance) P-C4' energy: -30.451
flat angles C4'-P-C4' energy: -32.456
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -45.146
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -563.639773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.639773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.924109 (E_RNA)
where:
Base-Base interactions energy: -405.335
where: short stacking energy: -163.281
Base-Backbone interact. energy: -0.002
local terms energy: -158.878527
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -45.925
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -559.019429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.019429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.254142 (E_RNA)
where:
Base-Base interactions energy: -406.684
where: short stacking energy: -154.585
Base-Backbone interact. energy: -0.014
local terms energy: -152.749793
where:
bonds (distance) C4'-P energy: -27.123
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -26.175
flat angles P-C4'-P energy: -24.111
tors. eta vs tors. theta energy: -47.795
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -553.050693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.050693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.307533 (E_RNA)
where:
Base-Base interactions energy: -411.937
where: short stacking energy: -156.595
Base-Backbone interact. energy: -0.004
local terms energy: -141.366498
where:
bonds (distance) C4'-P energy: -17.827
bonds (distance) P-C4' energy: -27.412
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -19.239
tors. eta vs tors. theta energy: -44.697
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: 8, replica: 1
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -538.055342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.055342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.099665 (E_RNA)
where:
Base-Base interactions energy: -393.911
where: short stacking energy: -151.998
Base-Backbone interact. energy: -0.117
local terms energy: -144.512689
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -22.550
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -42.924
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -528.812468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.812468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.873626 (E_RNA)
where:
Base-Base interactions energy: -403.629
where: short stacking energy: -157.498
Base-Backbone interact. energy: -0.085
local terms energy: -125.671143
where:
bonds (distance) C4'-P energy: -16.320
bonds (distance) P-C4' energy: -21.104
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -17.849
tors. eta vs tors. theta energy: -43.889
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -514.271803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.271803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.346631 (E_RNA)
where:
Base-Base interactions energy: -366.433
where: short stacking energy: -144.070
Base-Backbone interact. energy: -0.080
local terms energy: -148.832938
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -27.836
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -20.497
tors. eta vs tors. theta energy: -46.354
Dist. restrs. and SS energy: 1.075 (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: 9
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -587.148729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.148729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.271644 (E_RNA)
where:
Base-Base interactions energy: -431.156
where: short stacking energy: -171.300
Base-Backbone interact. energy: -0.089
local terms energy: -156.026064
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -24.770
tors. eta vs tors. theta energy: -48.181
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: 2, replica: 5
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -564.931755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.931755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.336621 (E_RNA)
where:
Base-Base interactions energy: -411.725
where: short stacking energy: -159.656
Base-Backbone interact. energy: -0.841
local terms energy: -152.770695
where:
bonds (distance) C4'-P energy: -28.772
bonds (distance) P-C4' energy: -28.489
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -44.377
Dist. restrs. and SS energy: 0.405 (S_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: 383
Temperature: 1.000000
Total energy: -576.894768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.894768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.112573 (E_RNA)
where:
Base-Base interactions energy: -420.254
where: short stacking energy: -164.923
Base-Backbone interact. energy: -0.292
local terms energy: -157.000695
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -22.284
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -25.943
tors. eta vs tors. theta energy: -49.616
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -565.083792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.083792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.200222 (E_RNA)
where:
Base-Base interactions energy: -413.258
where: short stacking energy: -162.595
Base-Backbone interact. energy: -0.009
local terms energy: -151.932923
where:
bonds (distance) C4'-P energy: -26.576
bonds (distance) P-C4' energy: -25.689
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -557.209087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.209087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.615154 (E_RNA)
where:
Base-Base interactions energy: -395.934
where: short stacking energy: -156.602
Base-Backbone interact. energy: -0.001
local terms energy: -161.680941
where:
bonds (distance) C4'-P energy: -25.010
bonds (distance) P-C4' energy: -31.983
flat angles C4'-P-C4' energy: -35.716
flat angles P-C4'-P energy: -22.953
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.406 (S_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: 383
Temperature: 1.150000
Total energy: -542.906911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.906911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.141453 (E_RNA)
where:
Base-Base interactions energy: -397.342
where: short stacking energy: -155.476
Base-Backbone interact. energy: -0.016
local terms energy: -145.783595
where:
bonds (distance) C4'-P energy: -23.483
bonds (distance) P-C4' energy: -23.669
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -43.014
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -536.652776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.652776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.095496 (E_RNA)
where:
Base-Base interactions energy: -401.159
where: short stacking energy: -158.231
Base-Backbone interact. energy: -0.004
local terms energy: -135.932489
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -21.009
flat angles C4'-P-C4' energy: -24.502
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -46.599
Dist. restrs. and SS energy: 0.443 (S_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: 383
Temperature: 1.250000
Total energy: -542.810542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.810542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.949763 (E_RNA)
where:
Base-Base interactions energy: -391.406
where: short stacking energy: -148.779
Base-Backbone interact. energy: -0.077
local terms energy: -151.467105
where:
bonds (distance) C4'-P energy: -27.512
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -44.277
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: 4
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -531.588185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.588185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.896302 (E_RNA)
where:
Base-Base interactions energy: -391.721
where: short stacking energy: -153.701
Base-Backbone interact. energy: -0.106
local terms energy: -140.069144
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -26.121
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -45.958
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -525.970412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.970412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.857084 (E_RNA)
where:
Base-Base interactions energy: -384.399
where: short stacking energy: -148.704
Base-Backbone interact. energy: 1.091
local terms energy: -143.549141
where:
bonds (distance) C4'-P energy: -21.445
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -16.477
tors. eta vs tors. theta energy: -48.431
Dist. restrs. and SS energy: 0.887 (S_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: 384
Temperature: 0.900000
Total energy: -587.421953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.421953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.698886 (E_RNA)
where:
Base-Base interactions energy: -427.528
where: short stacking energy: -168.538
Base-Backbone interact. energy: -0.002
local terms energy: -160.775528
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -48.319
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -579.694696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.694696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.863978 (E_RNA)
where:
Base-Base interactions energy: -421.943
where: short stacking energy: -157.791
Base-Backbone interact. energy: -0.154
local terms energy: -157.766907
where:
bonds (distance) C4'-P energy: -26.135
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -36.201
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -42.897
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -571.546271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.546271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.710755 (E_RNA)
where:
Base-Base interactions energy: -415.363
where: short stacking energy: -162.459
Base-Backbone interact. energy: -0.006
local terms energy: -156.341851
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -21.381
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -26.352
tors. eta vs tors. theta energy: -47.994
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: 4, replica: 10
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -574.925397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.925397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.067495 (E_RNA)
where:
Base-Base interactions energy: -412.064
where: short stacking energy: -162.980
Base-Backbone interact. energy: -0.000
local terms energy: -163.002964
where:
bonds (distance) C4'-P energy: -24.294
bonds (distance) P-C4' energy: -31.995
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -49.077
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -565.329114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.329114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.561468 (E_RNA)
where:
Base-Base interactions energy: -414.314
where: short stacking energy: -165.324
Base-Backbone interact. energy: -0.005
local terms energy: -151.242837
where:
bonds (distance) C4'-P energy: -22.275
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -48.879
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -542.632121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.632121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.015429 (E_RNA)
where:
Base-Base interactions energy: -406.117
where: short stacking energy: -158.398
Base-Backbone interact. energy: 0.279
local terms energy: -137.177232
where:
bonds (distance) C4'-P energy: -15.997
bonds (distance) P-C4' energy: -28.865
flat angles C4'-P-C4' energy: -29.220
flat angles P-C4'-P energy: -16.741
tors. eta vs tors. theta energy: -46.355
Dist. restrs. and SS energy: 0.383 (S_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: 384
Temperature: 1.200000
Total energy: -537.225361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.225361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.688878 (E_RNA)
where:
Base-Base interactions energy: -400.254
where: short stacking energy: -152.834
Base-Backbone interact. energy: -0.002
local terms energy: -137.432515
where:
bonds (distance) C4'-P energy: -16.524
bonds (distance) P-C4' energy: -18.653
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -49.522
Dist. restrs. and SS energy: 0.464 (S_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: 384
Temperature: 1.250000
Total energy: -542.068887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.068887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.851754 (E_RNA)
where:
Base-Base interactions energy: -390.418
where: short stacking energy: -151.155
Base-Backbone interact. energy: -0.180
local terms energy: -152.253835
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -26.243
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -49.352
Dist. restrs. and SS energy: 0.783 (S_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: 384
Temperature: 1.300000
Total energy: -545.215013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.215013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.424913 (E_RNA)
where:
Base-Base interactions energy: -393.899
where: short stacking energy: -150.279
Base-Backbone interact. energy: -0.001
local terms energy: -151.524808
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -26.288
flat angles C4'-P-C4' energy: -26.668
flat angles P-C4'-P energy: -25.384
tors. eta vs tors. theta energy: -45.823
Dist. restrs. and SS energy: 0.210 (S_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: 384
Temperature: 1.350000
Total energy: -515.176173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.176173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.916852 (E_RNA)
where:
Base-Base interactions energy: -379.954
where: short stacking energy: -148.554
Base-Backbone interact. energy: -0.048
local terms energy: -135.914875
where:
bonds (distance) C4'-P energy: -23.181
bonds (distance) P-C4' energy: -16.335
flat angles C4'-P-C4' energy: -31.797
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -43.047
Dist. restrs. and SS energy: 0.741 (S_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: 385
Temperature: 0.900000
Total energy: -592.249832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.249832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.688430 (E_RNA)
where:
Base-Base interactions energy: -425.291
where: short stacking energy: -169.123
Base-Backbone interact. energy: -0.003
local terms energy: -167.394066
where:
bonds (distance) C4'-P energy: -28.289
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -25.496
tors. eta vs tors. theta energy: -49.815
Dist. restrs. and SS energy: 0.439 (S_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: 385
Temperature: 0.950000
Total energy: -564.736759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.736759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.990595 (E_RNA)
where:
Base-Base interactions energy: -416.350
where: short stacking energy: -156.425
Base-Backbone interact. energy: -0.058
local terms energy: -148.582550
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -29.000
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -17.916
tors. eta vs tors. theta energy: -42.967
Dist. restrs. and SS energy: 0.254 (S_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: 385
Temperature: 1.000000
Total energy: -577.008270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.008270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.103750 (E_RNA)
where:
Base-Base interactions energy: -417.870
where: short stacking energy: -170.240
Base-Backbone interact. energy: -0.042
local terms energy: -159.191730
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -29.276
flat angles P-C4'-P energy: -27.005
tors. eta vs tors. theta energy: -48.527
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: 4, replica: 10
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -568.141514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.141514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.347288 (E_RNA)
where:
Base-Base interactions energy: -415.045
where: short stacking energy: -164.033
Base-Backbone interact. energy: -0.240
local terms energy: -153.062487
where:
bonds (distance) C4'-P energy: -20.712
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -35.736
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -46.445
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: 385
Temperature: 1.100000
Total energy: -582.314911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.314911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.537959 (E_RNA)
where:
Base-Base interactions energy: -422.150
where: short stacking energy: -163.740
Base-Backbone interact. energy: -0.001
local terms energy: -160.386698
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -29.485
flat angles C4'-P-C4' energy: -29.660
flat angles P-C4'-P energy: -28.700
tors. eta vs tors. theta energy: -48.633
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -549.514449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.514449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.933145 (E_RNA)
where:
Base-Base interactions energy: -401.589
where: short stacking energy: -157.569
Base-Backbone interact. energy: -1.196
local terms energy: -149.080015
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -29.444
flat angles C4'-P-C4' energy: -27.776
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -46.214
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -537.600546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.600546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.856942 (E_RNA)
where:
Base-Base interactions energy: -380.214
where: short stacking energy: -148.950
Base-Backbone interact. energy: -0.294
local terms energy: -157.348922
where:
bonds (distance) C4'-P energy: -26.575
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -33.627
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -44.716
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -542.872156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.872156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.008808 (E_RNA)
where:
Base-Base interactions energy: -396.026
where: short stacking energy: -151.802
Base-Backbone interact. energy: -0.002
local terms energy: -146.981412
where:
bonds (distance) C4'-P energy: -23.130
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -30.702
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -46.721
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -516.431372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.431372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.613537 (E_RNA)
where:
Base-Base interactions energy: -392.151
where: short stacking energy: -149.603
Base-Backbone interact. energy: -0.154
local terms energy: -124.308284
where:
bonds (distance) C4'-P energy: -12.669
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -25.129
flat angles P-C4'-P energy: -17.081
tors. eta vs tors. theta energy: -41.330
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -518.702342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.702342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.835022 (E_RNA)
where:
Base-Base interactions energy: -375.815
where: short stacking energy: -145.837
Base-Backbone interact. energy: -0.070
local terms energy: -143.949670
where:
bonds (distance) C4'-P energy: -26.056
bonds (distance) P-C4' energy: -26.090
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -47.200
Dist. restrs. and SS energy: 1.133 (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: 9
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -577.527456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.527456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.647996 (E_RNA)
where:
Base-Base interactions energy: -420.662
where: short stacking energy: -172.168
Base-Backbone interact. energy: -0.008
local terms energy: -156.978162
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -33.672
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -45.924
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -579.312107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.312107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.916217 (E_RNA)
where:
Base-Base interactions energy: -413.084
where: short stacking energy: -161.564
Base-Backbone interact. energy: -0.106
local terms energy: -166.726549
where:
bonds (distance) C4'-P energy: -31.997
bonds (distance) P-C4' energy: -33.289
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -47.117
Dist. restrs. and SS energy: 0.604 (S_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: 386
Temperature: 1.000000
Total energy: -568.867204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.867204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.919337 (E_RNA)
where:
Base-Base interactions energy: -417.153
where: short stacking energy: -161.634
Base-Backbone interact. energy: -0.005
local terms energy: -151.761155
where:
bonds (distance) C4'-P energy: -30.860
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -25.709
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -44.817
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: 8
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -567.976666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.976666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.342352 (E_RNA)
where:
Base-Base interactions energy: -415.715
where: short stacking energy: -160.996
Base-Backbone interact. energy: -0.057
local terms energy: -152.641373
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -26.813
flat angles C4'-P-C4' energy: -31.092
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -49.928
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -565.079916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.079916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.661713 (E_RNA)
where:
Base-Base interactions energy: -405.984
where: short stacking energy: -155.254
Base-Backbone interact. energy: -0.000
local terms energy: -159.677155
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -25.748
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -49.423
Dist. restrs. and SS energy: 0.582 (S_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: 386
Temperature: 1.150000
Total energy: -557.907229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.907229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.337161 (E_RNA)
where:
Base-Base interactions energy: -403.100
where: short stacking energy: -158.500
Base-Backbone interact. energy: -0.124
local terms energy: -155.113314
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -22.597
flat angles C4'-P-C4' energy: -32.715
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -547.850443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.850443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.672516 (E_RNA)
where:
Base-Base interactions energy: -397.160
where: short stacking energy: -154.313
Base-Backbone interact. energy: 0.611
local terms energy: -155.123795
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -26.023
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -46.508
Dist. restrs. and SS energy: 3.822 (S_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: 386
Temperature: 1.250000
Total energy: -532.348848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.348848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.758055 (E_RNA)
where:
Base-Base interactions energy: -396.496
where: short stacking energy: -155.287
Base-Backbone interact. energy: -0.019
local terms energy: -136.243343
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -26.263
flat angles P-C4'-P energy: -18.031
tors. eta vs tors. theta energy: -42.320
Dist. restrs. and SS energy: 0.409 (S_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: 386
Temperature: 1.300000
Total energy: -519.026258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.026258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.497670 (E_RNA)
where:
Base-Base interactions energy: -392.400
where: short stacking energy: -145.555
Base-Backbone interact. energy: -0.414
local terms energy: -126.684042
where:
bonds (distance) C4'-P energy: -17.289
bonds (distance) P-C4' energy: -23.006
flat angles C4'-P-C4' energy: -23.785
flat angles P-C4'-P energy: -20.459
tors. eta vs tors. theta energy: -42.145
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -501.253174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.253174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.446210 (E_RNA)
where:
Base-Base interactions energy: -378.602
where: short stacking energy: -140.083
Base-Backbone interact. energy: 0.953
local terms energy: -123.797162
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -18.374
flat angles C4'-P-C4' energy: -24.947
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -36.615
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -579.048798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.048798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.004225 (E_RNA)
where:
Base-Base interactions energy: -422.032
where: short stacking energy: -170.019
Base-Backbone interact. energy: -0.011
local terms energy: -158.252004
where:
bonds (distance) C4'-P energy: -25.269
bonds (distance) P-C4' energy: -28.872
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -50.913
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -582.825434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.825434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.962161 (E_RNA)
where:
Base-Base interactions energy: -427.271
where: short stacking energy: -169.654
Base-Backbone interact. energy: -0.001
local terms energy: -155.690529
where:
bonds (distance) C4'-P energy: -23.357
bonds (distance) P-C4' energy: -23.574
flat angles C4'-P-C4' energy: -34.039
flat angles P-C4'-P energy: -25.416
tors. eta vs tors. theta energy: -49.305
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -560.458232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.458232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.561168 (E_RNA)
where:
Base-Base interactions energy: -425.022
where: short stacking energy: -161.169
Base-Backbone interact. energy: -0.232
local terms energy: -135.306721
where:
bonds (distance) C4'-P energy: -24.082
bonds (distance) P-C4' energy: -27.399
flat angles C4'-P-C4' energy: -23.104
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -41.481
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: 4, replica: 8
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -575.217135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.217135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.640204 (E_RNA)
where:
Base-Base interactions energy: -416.350
where: short stacking energy: -162.957
Base-Backbone interact. energy: -0.009
local terms energy: -159.281066
where:
bonds (distance) C4'-P energy: -26.350
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -49.547
Dist. restrs. and SS energy: 0.423 (S_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: 387
Temperature: 1.100000
Total energy: -561.611498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.611498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.966346 (E_RNA)
where:
Base-Base interactions energy: -410.280
where: short stacking energy: -164.637
Base-Backbone interact. energy: -0.294
local terms energy: -151.392621
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -18.067
tors. eta vs tors. theta energy: -45.189
Dist. restrs. and SS energy: 0.355 (S_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: 387
Temperature: 1.150000
Total energy: -555.116568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.116568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.341680 (E_RNA)
where:
Base-Base interactions energy: -400.002
where: short stacking energy: -148.590
Base-Backbone interact. energy: -0.148
local terms energy: -155.190930
where:
bonds (distance) C4'-P energy: -30.603
bonds (distance) P-C4' energy: -21.636
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -48.050
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: 7, replica: 2
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -541.385580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.385580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.652536 (E_RNA)
where:
Base-Base interactions energy: -400.947
where: short stacking energy: -155.600
Base-Backbone interact. energy: -0.086
local terms energy: -140.619184
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -17.500
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -18.750
tors. eta vs tors. theta energy: -46.268
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -544.249624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.249624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.729134 (E_RNA)
where:
Base-Base interactions energy: -396.717
where: short stacking energy: -152.595
Base-Backbone interact. energy: -0.012
local terms energy: -148.000077
where:
bonds (distance) C4'-P energy: -19.715
bonds (distance) P-C4' energy: -30.466
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -45.988
Dist. restrs. and SS energy: 0.480 (S_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: 387
Temperature: 1.300000
Total energy: -512.833952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.833952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.516165 (E_RNA)
where:
Base-Base interactions energy: -388.437
where: short stacking energy: -148.830
Base-Backbone interact. energy: -0.050
local terms energy: -125.029073
where:
bonds (distance) C4'-P energy: -20.397
bonds (distance) P-C4' energy: -25.721
flat angles C4'-P-C4' energy: -28.330
flat angles P-C4'-P energy: -7.939
tors. eta vs tors. theta energy: -42.642
Dist. restrs. and SS energy: 0.682 (S_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: 387
Temperature: 1.350000
Total energy: -508.817507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.817507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.120868 (E_RNA)
where:
Base-Base interactions energy: -384.378
where: short stacking energy: -146.129
Base-Backbone interact. energy: -0.108
local terms energy: -124.634590
where:
bonds (distance) C4'-P energy: -19.109
bonds (distance) P-C4' energy: -16.034
flat angles C4'-P-C4' energy: -27.004
flat angles P-C4'-P energy: -19.473
tors. eta vs tors. theta energy: -43.014
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -588.989749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.989749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.481673 (E_RNA)
where:
Base-Base interactions energy: -421.373
where: short stacking energy: -172.763
Base-Backbone interact. energy: -0.036
local terms energy: -168.072452
where:
bonds (distance) C4'-P energy: -26.325
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -34.012
flat angles P-C4'-P energy: -25.050
tors. eta vs tors. theta energy: -50.716
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -579.294631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.294631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.485325 (E_RNA)
where:
Base-Base interactions energy: -417.132
where: short stacking energy: -168.894
Base-Backbone interact. energy: -0.005
local terms energy: -162.348698
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -32.251
flat angles C4'-P-C4' energy: -33.301
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -48.665
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: 3, replica: 8
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -575.728319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.728319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.916726 (E_RNA)
where:
Base-Base interactions energy: -421.288
where: short stacking energy: -161.485
Base-Backbone interact. energy: -0.002
local terms energy: -154.626003
where:
bonds (distance) C4'-P energy: -24.028
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -30.975
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -48.070
Dist. restrs. and SS energy: 0.188 (S_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: 388
Temperature: 1.050000
Total energy: -562.996420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.996420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.322035 (E_RNA)
where:
Base-Base interactions energy: -419.266
where: short stacking energy: -155.705
Base-Backbone interact. energy: -0.052
local terms energy: -144.779067
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -43.928
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -552.950953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.950953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.780205 (E_RNA)
where:
Base-Base interactions energy: -398.977
where: short stacking energy: -154.422
Base-Backbone interact. energy: -0.001
local terms energy: -155.196117
where:
bonds (distance) C4'-P energy: -25.814
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -32.502
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -44.997
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -559.183126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.183126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.312304 (E_RNA)
where:
Base-Base interactions energy: -407.700
where: short stacking energy: -160.438
Base-Backbone interact. energy: -0.000
local terms energy: -152.203158
where:
bonds (distance) C4'-P energy: -24.606
bonds (distance) P-C4' energy: -30.760
flat angles C4'-P-C4' energy: -28.188
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -44.953
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -550.252487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.252487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.417110 (E_RNA)
where:
Base-Base interactions energy: -400.247
where: short stacking energy: -159.788
Base-Backbone interact. energy: -0.004
local terms energy: -150.165771
where:
bonds (distance) C4'-P energy: -24.873
bonds (distance) P-C4' energy: -22.487
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -25.544
tors. eta vs tors. theta energy: -44.539
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -525.403280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.403280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.811148 (E_RNA)
where:
Base-Base interactions energy: -400.952
where: short stacking energy: -150.397
Base-Backbone interact. energy: -0.524
local terms energy: -124.335200
where:
bonds (distance) C4'-P energy: -16.132
bonds (distance) P-C4' energy: -17.151
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -19.719
tors. eta vs tors. theta energy: -40.311
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -534.365758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.365758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.583446 (E_RNA)
where:
Base-Base interactions energy: -399.223
where: short stacking energy: -158.868
Base-Backbone interact. energy: -0.018
local terms energy: -135.342634
where:
bonds (distance) C4'-P energy: -22.732
bonds (distance) P-C4' energy: -15.346
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -23.044
tors. eta vs tors. theta energy: -45.605
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: 10, replica: 7
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -497.172858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.172858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.812752 (E_RNA)
where:
Base-Base interactions energy: -380.949
where: short stacking energy: -147.000
Base-Backbone interact. energy: 0.027
local terms energy: -116.890409
where:
bonds (distance) C4'-P energy: -11.305
bonds (distance) P-C4' energy: -16.382
flat angles C4'-P-C4' energy: -25.903
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -38.816
Dist. restrs. and SS energy: 0.640 (S_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: 389
Temperature: 0.900000
Total energy: -587.662959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.662959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.735557 (E_RNA)
where:
Base-Base interactions energy: -426.457
where: short stacking energy: -170.398
Base-Backbone interact. energy: -0.046
local terms energy: -161.233012
where:
bonds (distance) C4'-P energy: -23.830
bonds (distance) P-C4' energy: -28.841
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -26.808
tors. eta vs tors. theta energy: -49.436
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: 2, replica: 8
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -578.419057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.419057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.450948 (E_RNA)
where:
Base-Base interactions energy: -417.537
where: short stacking energy: -165.465
Base-Backbone interact. energy: -0.175
local terms energy: -160.739237
where:
bonds (distance) C4'-P energy: -25.558
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -33.783
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -50.594
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -569.441123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.441123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.939903 (E_RNA)
where:
Base-Base interactions energy: -412.911
where: short stacking energy: -162.572
Base-Backbone interact. energy: -0.066
local terms energy: -157.112666
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -35.381
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -49.541
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -566.590233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.590233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.822224 (E_RNA)
where:
Base-Base interactions energy: -418.085
where: short stacking energy: -169.908
Base-Backbone interact. energy: -0.002
local terms energy: -148.801205
where:
bonds (distance) C4'-P energy: -21.623
bonds (distance) P-C4' energy: -21.729
flat angles C4'-P-C4' energy: -32.261
flat angles P-C4'-P energy: -24.590
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -545.740597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.740597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.064135 (E_RNA)
where:
Base-Base interactions energy: -398.244
where: short stacking energy: -160.650
Base-Backbone interact. energy: -0.102
local terms energy: -149.430972
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -24.687
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -49.266
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -551.756063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.756063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.878986 (E_RNA)
where:
Base-Base interactions energy: -399.903
where: short stacking energy: -152.315
Base-Backbone interact. energy: -0.050
local terms energy: -151.925959
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -25.553
flat angles C4'-P-C4' energy: -33.262
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -43.272
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: 7, replica: 1
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -548.833311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.833311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.136737 (E_RNA)
where:
Base-Base interactions energy: -404.094
where: short stacking energy: -160.375
Base-Backbone interact. energy: -0.003
local terms energy: -145.352106
where:
bonds (distance) C4'-P energy: -17.802
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -26.282
flat angles P-C4'-P energy: -21.738
tors. eta vs tors. theta energy: -47.426
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -539.810339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.810339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.358739 (E_RNA)
where:
Base-Base interactions energy: -392.278
where: short stacking energy: -153.385
Base-Backbone interact. energy: -0.004
local terms energy: -148.155351
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -35.535
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -42.711
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -529.074570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.074570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.654089 (E_RNA)
where:
Base-Base interactions energy: -393.851
where: short stacking energy: -148.486
Base-Backbone interact. energy: -0.032
local terms energy: -135.770848
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -24.653
flat angles C4'-P-C4' energy: -28.843
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -44.736
Dist. restrs. and SS energy: 0.580 (S_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: 389
Temperature: 1.350000
Total energy: -474.272899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.272899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.219668 (E_RNA)
where:
Base-Base interactions energy: -358.832
where: short stacking energy: -135.983
Base-Backbone interact. energy: 0.625
local terms energy: -119.012286
where:
bonds (distance) C4'-P energy: -18.885
bonds (distance) P-C4' energy: -16.915
flat angles C4'-P-C4' energy: -25.864
flat angles P-C4'-P energy: -17.349
tors. eta vs tors. theta energy: -39.998
Dist. restrs. and SS energy: 2.947 (S_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: 390
Temperature: 0.900000
Total energy: -593.852016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.852016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.011438 (E_RNA)
where:
Base-Base interactions energy: -418.581
where: short stacking energy: -168.942
Base-Backbone interact. energy: -0.242
local terms energy: -175.188220
where:
bonds (distance) C4'-P energy: -32.060
bonds (distance) P-C4' energy: -32.096
flat angles C4'-P-C4' energy: -36.196
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -49.543
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -585.017745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.017745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.322423 (E_RNA)
where:
Base-Base interactions energy: -422.645
where: short stacking energy: -168.437
Base-Backbone interact. energy: -0.023
local terms energy: -162.654910
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -37.461
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -50.654
Dist. restrs. and SS energy: 0.305 (S_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: 390
Temperature: 1.000000
Total energy: -565.764036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.764036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.413879 (E_RNA)
where:
Base-Base interactions energy: -406.400
where: short stacking energy: -159.065
Base-Backbone interact. energy: -0.002
local terms energy: -160.012210
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -32.132
flat angles C4'-P-C4' energy: -32.662
flat angles P-C4'-P energy: -21.432
tors. eta vs tors. theta energy: -46.828
Dist. restrs. and SS energy: 0.650 (S_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: 390
Temperature: 1.050000
Total energy: -557.711371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.711371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.893551 (E_RNA)
where:
Base-Base interactions energy: -406.447
where: short stacking energy: -161.716
Base-Backbone interact. energy: -0.159
local terms energy: -151.480863
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -27.946
tors. eta vs tors. theta energy: -46.246
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -543.140686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.140686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.516638 (E_RNA)
where:
Base-Base interactions energy: -398.518
where: short stacking energy: -156.767
Base-Backbone interact. energy: -0.292
local terms energy: -144.706899
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -31.292
flat angles C4'-P-C4' energy: -28.336
flat angles P-C4'-P energy: -20.636
tors. eta vs tors. theta energy: -42.966
Dist. restrs. and SS energy: 0.376 (S_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: 390
Temperature: 1.150000
Total energy: -536.303928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.303928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.784623 (E_RNA)
where:
Base-Base interactions energy: -399.724
where: short stacking energy: -145.264
Base-Backbone interact. energy: -0.107
local terms energy: -138.542467
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -20.404
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -40.671
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -547.647066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.647066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.845195 (E_RNA)
where:
Base-Base interactions energy: -396.012
where: short stacking energy: -156.518
Base-Backbone interact. energy: -0.281
local terms energy: -152.032226
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -29.324
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -46.542
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -549.357918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.357918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.375340 (E_RNA)
where:
Base-Base interactions energy: -408.124
where: short stacking energy: -159.855
Base-Backbone interact. energy: -0.192
local terms energy: -141.059020
where:
bonds (distance) C4'-P energy: -19.590
bonds (distance) P-C4' energy: -26.215
flat angles C4'-P-C4' energy: -30.463
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -44.407
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: 4
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -528.030850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.030850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.216969 (E_RNA)
where:
Base-Base interactions energy: -394.755
where: short stacking energy: -157.622
Base-Backbone interact. energy: -0.046
local terms energy: -133.415976
where:
bonds (distance) C4'-P energy: -23.370
bonds (distance) P-C4' energy: -24.889
flat angles C4'-P-C4' energy: -23.789
flat angles P-C4'-P energy: -18.344
tors. eta vs tors. theta energy: -43.023
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -498.558677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.558677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.068293 (E_RNA)
where:
Base-Base interactions energy: -372.141
where: short stacking energy: -136.308
Base-Backbone interact. energy: -1.105
local terms energy: -125.822320
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -22.749
flat angles C4'-P-C4' energy: -24.101
flat angles P-C4'-P energy: -12.498
tors. eta vs tors. theta energy: -42.209
Dist. restrs. and SS energy: 0.510 (S_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: 391
Temperature: 0.900000
Total energy: -593.250769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.250769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.739910 (E_RNA)
where:
Base-Base interactions energy: -422.601
where: short stacking energy: -168.552
Base-Backbone interact. energy: -0.068
local terms energy: -171.071316
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -31.113
flat angles C4'-P-C4' energy: -35.082
flat angles P-C4'-P energy: -24.989
tors. eta vs tors. theta energy: -51.628
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -563.290882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.290882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.326221 (E_RNA)
where:
Base-Base interactions energy: -404.109
where: short stacking energy: -154.706
Base-Backbone interact. energy: -0.371
local terms energy: -158.846657
where:
bonds (distance) C4'-P energy: -29.990
bonds (distance) P-C4' energy: -31.304
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -24.162
tors. eta vs tors. theta energy: -41.772
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: 391
Temperature: 1.000000
Total energy: -566.586581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.586581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.900020 (E_RNA)
where:
Base-Base interactions energy: -410.228
where: short stacking energy: -159.164
Base-Backbone interact. energy: -0.175
local terms energy: -156.496752
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -24.208
flat angles C4'-P-C4' energy: -29.478
flat angles P-C4'-P energy: -26.251
tors. eta vs tors. theta energy: -48.530
Dist. restrs. and SS energy: 0.313 (S_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: 391
Temperature: 1.050000
Total energy: -578.545734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.545734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.670597 (E_RNA)
where:
Base-Base interactions energy: -423.511
where: short stacking energy: -165.650
Base-Backbone interact. energy: -0.001
local terms energy: -155.157857
where:
bonds (distance) C4'-P energy: -21.953
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -33.955
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -47.828
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: 2
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -573.401528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.401528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.826566 (E_RNA)
where:
Base-Base interactions energy: -416.501
where: short stacking energy: -175.203
Base-Backbone interact. energy: -0.435
local terms energy: -156.890674
where:
bonds (distance) C4'-P energy: -26.999
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -33.891
flat angles P-C4'-P energy: -21.897
tors. eta vs tors. theta energy: -45.733
Dist. restrs. and SS energy: 0.425 (S_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: 391
Temperature: 1.150000
Total energy: -546.921527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.921527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.492391 (E_RNA)
where:
Base-Base interactions energy: -402.765
where: short stacking energy: -160.306
Base-Backbone interact. energy: -0.002
local terms energy: -144.725656
where:
bonds (distance) C4'-P energy: -21.096
bonds (distance) P-C4' energy: -30.098
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -47.558
Dist. restrs. and SS energy: 0.571 (S_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: 391
Temperature: 1.200000
Total energy: -550.423894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.423894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.824510 (E_RNA)
where:
Base-Base interactions energy: -401.461
where: short stacking energy: -151.367
Base-Backbone interact. energy: -0.000
local terms energy: -150.296623
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -30.978
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -23.203
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -535.029466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.029466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.671899 (E_RNA)
where:
Base-Base interactions energy: -393.398
where: short stacking energy: -156.064
Base-Backbone interact. energy: -0.178
local terms energy: -142.095602
where:
bonds (distance) C4'-P energy: -19.731
bonds (distance) P-C4' energy: -32.528
flat angles C4'-P-C4' energy: -25.088
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -42.755
Dist. restrs. and SS energy: 0.642 (S_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: 391
Temperature: 1.300000
Total energy: -523.391043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.391043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.273503 (E_RNA)
where:
Base-Base interactions energy: -387.395
where: short stacking energy: -147.421
Base-Backbone interact. energy: -0.002
local terms energy: -136.875980
where:
bonds (distance) C4'-P energy: -24.023
bonds (distance) P-C4' energy: -21.206
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -40.889
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -516.308594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.308594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.073946 (E_RNA)
where:
Base-Base interactions energy: -391.672
where: short stacking energy: -148.649
Base-Backbone interact. energy: -0.125
local terms energy: -125.276885
where:
bonds (distance) C4'-P energy: -23.408
bonds (distance) P-C4' energy: -20.760
flat angles C4'-P-C4' energy: -25.718
flat angles P-C4'-P energy: -14.294
tors. eta vs tors. theta energy: -41.097
Dist. restrs. and SS energy: 0.765 (S_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: 392
Temperature: 0.900000
Total energy: -592.754696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.754696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.919439 (E_RNA)
where:
Base-Base interactions energy: -432.874
where: short stacking energy: -176.485
Base-Backbone interact. energy: -0.001
local terms energy: -160.044761
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -30.682
flat angles C4'-P-C4' energy: -28.324
flat angles P-C4'-P energy: -24.881
tors. eta vs tors. theta energy: -48.168
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: 2, replica: 8
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -584.567696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.567696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.668020 (E_RNA)
where:
Base-Base interactions energy: -417.079
where: short stacking energy: -169.429
Base-Backbone interact. energy: -0.003
local terms energy: -167.586465
where:
bonds (distance) C4'-P energy: -31.031
bonds (distance) P-C4' energy: -31.403
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -49.864
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -575.585120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.585120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.857737 (E_RNA)
where:
Base-Base interactions energy: -428.107
where: short stacking energy: -167.863
Base-Backbone interact. energy: -0.099
local terms energy: -147.652002
where:
bonds (distance) C4'-P energy: -25.331
bonds (distance) P-C4' energy: -22.509
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -48.282
Dist. restrs. and SS energy: 0.273 (S_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: 392
Temperature: 1.050000
Total energy: -565.644241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.644241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.102240 (E_RNA)
where:
Base-Base interactions energy: -412.913
where: short stacking energy: -157.847
Base-Backbone interact. energy: 0.288
local terms energy: -153.477503
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -25.664
tors. eta vs tors. theta energy: -42.542
Dist. restrs. and SS energy: 0.458 (S_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: 392
Temperature: 1.100000
Total energy: -559.632204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.632204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.704126 (E_RNA)
where:
Base-Base interactions energy: -406.419
where: short stacking energy: -159.526
Base-Backbone interact. energy: -0.018
local terms energy: -153.267533
where:
bonds (distance) C4'-P energy: -21.592
bonds (distance) P-C4' energy: -30.381
flat angles C4'-P-C4' energy: -33.957
flat angles P-C4'-P energy: -22.302
tors. eta vs tors. theta energy: -45.037
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: 2
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -550.390940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.390940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.661178 (E_RNA)
where:
Base-Base interactions energy: -413.173
where: short stacking energy: -157.719
Base-Backbone interact. energy: -0.044
local terms energy: -137.444402
where:
bonds (distance) C4'-P energy: -20.323
bonds (distance) P-C4' energy: -25.805
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -18.982
tors. eta vs tors. theta energy: -44.302
Dist. restrs. and SS energy: 0.270 (S_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: 392
Temperature: 1.200000
Total energy: -555.241661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.241661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.564096 (E_RNA)
where:
Base-Base interactions energy: -406.013
where: short stacking energy: -158.093
Base-Backbone interact. energy: -0.306
local terms energy: -149.244956
where:
bonds (distance) C4'-P energy: -20.869
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -23.544
tors. eta vs tors. theta energy: -45.116
Dist. restrs. and SS energy: 0.322 (S_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: 392
Temperature: 1.250000
Total energy: -540.429985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.429985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.635402 (E_RNA)
where:
Base-Base interactions energy: -389.717
where: short stacking energy: -142.833
Base-Backbone interact. energy: -0.322
local terms energy: -151.011914
where:
bonds (distance) C4'-P energy: -26.502
bonds (distance) P-C4' energy: -30.350
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -40.687
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -530.979260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.979260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.472991 (E_RNA)
where:
Base-Base interactions energy: -387.561
where: short stacking energy: -159.103
Base-Backbone interact. energy: -0.073
local terms energy: -144.838725
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -26.649
flat angles C4'-P-C4' energy: -24.310
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -47.757
Dist. restrs. and SS energy: 1.494 (S_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: 392
Temperature: 1.350000
Total energy: -525.532578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.532578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.444284 (E_RNA)
where:
Base-Base interactions energy: -375.881
where: short stacking energy: -149.268
Base-Backbone interact. energy: -0.937
local terms energy: -149.625744
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -45.865
Dist. restrs. and SS energy: 0.912 (S_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: 393
Temperature: 0.900000
Total energy: -591.192492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.192492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.307552 (E_RNA)
where:
Base-Base interactions energy: -425.127
where: short stacking energy: -169.562
Base-Backbone interact. energy: -0.132
local terms energy: -166.049015
where:
bonds (distance) C4'-P energy: -31.160
bonds (distance) P-C4' energy: -28.802
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -24.021
tors. eta vs tors. theta energy: -48.426
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: 2, replica: 3
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -587.273443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.273443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.433888 (E_RNA)
where:
Base-Base interactions energy: -424.698
where: short stacking energy: -166.875
Base-Backbone interact. energy: -0.030
local terms energy: -162.705771
where:
bonds (distance) C4'-P energy: -29.582
bonds (distance) P-C4' energy: -28.688
flat angles C4'-P-C4' energy: -33.480
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -46.484
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -575.485299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.485299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.765394 (E_RNA)
where:
Base-Base interactions energy: -421.613
where: short stacking energy: -169.204
Base-Backbone interact. energy: -0.174
local terms energy: -153.978182
where:
bonds (distance) C4'-P energy: -27.658
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -17.488
tors. eta vs tors. theta energy: -51.335
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -559.510302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.510302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.931521 (E_RNA)
where:
Base-Base interactions energy: -402.477
where: short stacking energy: -156.838
Base-Backbone interact. energy: 0.400
local terms energy: -157.854656
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -29.093
flat angles C4'-P-C4' energy: -32.326
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -43.338
Dist. restrs. and SS energy: 0.421 (S_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: 393
Temperature: 1.100000
Total energy: -548.232066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.232066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.406600 (E_RNA)
where:
Base-Base interactions energy: -405.162
where: short stacking energy: -156.335
Base-Backbone interact. energy: -0.003
local terms energy: -144.846428
where:
bonds (distance) C4'-P energy: -18.392
bonds (distance) P-C4' energy: -30.697
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -19.580
tors. eta vs tors. theta energy: -43.759
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -545.403018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.403018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.755404 (E_RNA)
where:
Base-Base interactions energy: -414.983
where: short stacking energy: -163.704
Base-Backbone interact. energy: 0.121
local terms energy: -130.893792
where:
bonds (distance) C4'-P energy: -20.828
bonds (distance) P-C4' energy: -13.734
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -18.082
tors. eta vs tors. theta energy: -49.822
Dist. restrs. and SS energy: 0.352 (S_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: 393
Temperature: 1.200000
Total energy: -542.138286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.138286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.639131 (E_RNA)
where:
Base-Base interactions energy: -391.362
where: short stacking energy: -150.185
Base-Backbone interact. energy: -0.099
local terms energy: -151.178446
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -22.714
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -48.083
Dist. restrs. and SS energy: 0.501 (S_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: 393
Temperature: 1.250000
Total energy: -543.799783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.799783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.111720 (E_RNA)
where:
Base-Base interactions energy: -405.318
where: short stacking energy: -161.491
Base-Backbone interact. energy: 0.303
local terms energy: -139.096849
where:
bonds (distance) C4'-P energy: -21.920
bonds (distance) P-C4' energy: -21.283
flat angles C4'-P-C4' energy: -25.767
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -45.211
Dist. restrs. and SS energy: 0.312 (S_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: 393
Temperature: 1.300000
Total energy: -517.189866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.189866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.607429 (E_RNA)
where:
Base-Base interactions energy: -389.423
where: short stacking energy: -145.781
Base-Backbone interact. energy: -0.004
local terms energy: -128.320416
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -25.418
flat angles P-C4'-P energy: -18.515
tors. eta vs tors. theta energy: -41.257
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -509.174821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.174821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.428507 (E_RNA)
where:
Base-Base interactions energy: -370.683
where: short stacking energy: -147.906
Base-Backbone interact. energy: -0.061
local terms energy: -138.684592
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -20.359
flat angles C4'-P-C4' energy: -29.861
flat angles P-C4'-P energy: -18.571
tors. eta vs tors. theta energy: -43.654
Dist. restrs. and SS energy: 0.254 (S_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: 394
Temperature: 0.900000
Total energy: -589.484825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.484825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.758326 (E_RNA)
where:
Base-Base interactions energy: -422.117
where: short stacking energy: -163.865
Base-Backbone interact. energy: -0.000
local terms energy: -167.640422
where:
bonds (distance) C4'-P energy: -29.949
bonds (distance) P-C4' energy: -27.471
flat angles C4'-P-C4' energy: -34.349
flat angles P-C4'-P energy: -27.947
tors. eta vs tors. theta energy: -47.923
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -582.989051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.989051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.160940 (E_RNA)
where:
Base-Base interactions energy: -416.583
where: short stacking energy: -165.055
Base-Backbone interact. energy: -0.002
local terms energy: -166.576319
where:
bonds (distance) C4'-P energy: -31.935
bonds (distance) P-C4' energy: -33.419
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -47.836
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -578.331473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.331473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.451881 (E_RNA)
where:
Base-Base interactions energy: -416.765
where: short stacking energy: -165.414
Base-Backbone interact. energy: -0.001
local terms energy: -161.686149
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -24.992
flat angles C4'-P-C4' energy: -36.654
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -48.144
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -562.971986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.971986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.006214 (E_RNA)
where:
Base-Base interactions energy: -403.130
where: short stacking energy: -160.184
Base-Backbone interact. energy: 0.288
local terms energy: -160.163822
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -25.871
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -559.396414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.396414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.750865 (E_RNA)
where:
Base-Base interactions energy: -403.042
where: short stacking energy: -158.188
Base-Backbone interact. energy: -0.323
local terms energy: -156.385977
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -25.021
tors. eta vs tors. theta energy: -46.662
Dist. restrs. and SS energy: 0.354 (S_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: 394
Temperature: 1.150000
Total energy: -541.034517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.034517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.292226 (E_RNA)
where:
Base-Base interactions energy: -395.147
where: short stacking energy: -153.279
Base-Backbone interact. energy: -0.109
local terms energy: -146.035660
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -24.545
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -43.490
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -551.918460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.918460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.176361 (E_RNA)
where:
Base-Base interactions energy: -400.549
where: short stacking energy: -158.665
Base-Backbone interact. energy: -0.010
local terms energy: -151.617709
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -30.508
flat angles C4'-P-C4' energy: -30.660
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -47.379
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -546.249952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.249952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.734476 (E_RNA)
where:
Base-Base interactions energy: -392.337
where: short stacking energy: -158.035
Base-Backbone interact. energy: -0.008
local terms energy: -154.389009
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -24.111
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -48.081
Dist. restrs. and SS energy: 0.485 (S_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: 394
Temperature: 1.300000
Total energy: -523.258323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.258323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.496247 (E_RNA)
where:
Base-Base interactions energy: -391.297
where: short stacking energy: -151.207
Base-Backbone interact. energy: 1.777
local terms energy: -134.495607
where:
bonds (distance) C4'-P energy: -19.466
bonds (distance) P-C4' energy: -22.562
flat angles C4'-P-C4' energy: -26.937
flat angles P-C4'-P energy: -21.427
tors. eta vs tors. theta energy: -44.103
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -500.957202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.957202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.050466 (E_RNA)
where:
Base-Base interactions energy: -364.917
where: short stacking energy: -136.378
Base-Backbone interact. energy: -0.008
local terms energy: -136.398534
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -24.664
flat angles C4'-P-C4' energy: -24.230
flat angles P-C4'-P energy: -18.553
tors. eta vs tors. theta energy: -42.858
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -590.143861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.143861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.143861 (E_RNA)
where:
Base-Base interactions energy: -420.224
where: short stacking energy: -165.835
Base-Backbone interact. energy: -0.002
local terms energy: -169.917887
where:
bonds (distance) C4'-P energy: -32.309
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -33.518
flat angles P-C4'-P energy: -26.865
tors. eta vs tors. theta energy: -47.903
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -573.312771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.312771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.476906 (E_RNA)
where:
Base-Base interactions energy: -414.319
where: short stacking energy: -160.837
Base-Backbone interact. energy: -0.000
local terms energy: -159.157381
where:
bonds (distance) C4'-P energy: -26.250
bonds (distance) P-C4' energy: -25.534
flat angles C4'-P-C4' energy: -33.996
flat angles P-C4'-P energy: -23.378
tors. eta vs tors. theta energy: -49.999
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -575.638144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.638144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.831243 (E_RNA)
where:
Base-Base interactions energy: -418.065
where: short stacking energy: -164.465
Base-Backbone interact. energy: -0.027
local terms energy: -157.739352
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -33.364
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -47.813
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: 4, replica: 8
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -568.451816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.451816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.622582 (E_RNA)
where:
Base-Base interactions energy: -416.664
where: short stacking energy: -160.225
Base-Backbone interact. energy: -0.239
local terms energy: -151.719820
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -20.295
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -46.522
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -558.202864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.202864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.561334 (E_RNA)
where:
Base-Base interactions energy: -410.673
where: short stacking energy: -156.264
Base-Backbone interact. energy: -0.005
local terms energy: -147.883487
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -25.781
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -44.376
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: 6, replica: 5
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -574.998206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.998206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.389548 (E_RNA)
where:
Base-Base interactions energy: -417.114
where: short stacking energy: -164.574
Base-Backbone interact. energy: -0.002
local terms energy: -158.273381
where:
bonds (distance) C4'-P energy: -25.383
bonds (distance) P-C4' energy: -29.028
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -50.189
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -542.074007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.074007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.383274 (E_RNA)
where:
Base-Base interactions energy: -406.391
where: short stacking energy: -161.912
Base-Backbone interact. energy: -0.282
local terms energy: -135.710057
where:
bonds (distance) C4'-P energy: -19.560
bonds (distance) P-C4' energy: -19.958
flat angles C4'-P-C4' energy: -30.613
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -47.403
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: 8, replica: 2
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -538.811094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.811094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.198275 (E_RNA)
where:
Base-Base interactions energy: -393.962
where: short stacking energy: -158.254
Base-Backbone interact. energy: -0.045
local terms energy: -145.804646
where:
bonds (distance) C4'-P energy: -18.567
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -21.877
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -525.240572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.240572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.541369 (E_RNA)
where:
Base-Base interactions energy: -394.367
where: short stacking energy: -153.596
Base-Backbone interact. energy: -0.017
local terms energy: -133.634268
where:
bonds (distance) C4'-P energy: -20.063
bonds (distance) P-C4' energy: -22.205
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -16.777
tors. eta vs tors. theta energy: -43.385
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -513.666935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.666935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.860348 (E_RNA)
where:
Base-Base interactions energy: -387.068
where: short stacking energy: -144.375
Base-Backbone interact. energy: 0.633
local terms energy: -127.425607
where:
bonds (distance) C4'-P energy: -15.318
bonds (distance) P-C4' energy: -27.236
flat angles C4'-P-C4' energy: -26.196
flat angles P-C4'-P energy: -14.410
tors. eta vs tors. theta energy: -44.265
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -602.133669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.133669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.273493 (E_RNA)
where:
Base-Base interactions energy: -425.266
where: short stacking energy: -171.401
Base-Backbone interact. energy: -0.052
local terms energy: -176.955268
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -34.111
flat angles P-C4'-P energy: -29.046
tors. eta vs tors. theta energy: -52.497
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: 10
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -577.325378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.325378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.444777 (E_RNA)
where:
Base-Base interactions energy: -416.237
where: short stacking energy: -164.599
Base-Backbone interact. energy: -0.000
local terms energy: -161.207620
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -31.667
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -48.631
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -581.403475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.403475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.645737 (E_RNA)
where:
Base-Base interactions energy: -425.436
where: short stacking energy: -167.018
Base-Backbone interact. energy: -0.005
local terms energy: -156.204588
where:
bonds (distance) C4'-P energy: -23.766
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -29.966
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -47.824
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: 4, replica: 6
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -576.378313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.378313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.516213 (E_RNA)
where:
Base-Base interactions energy: -421.383
where: short stacking energy: -162.196
Base-Backbone interact. energy: -0.042
local terms energy: -155.091661
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -48.913
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -553.426963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.426963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.735979 (E_RNA)
where:
Base-Base interactions energy: -397.113
where: short stacking energy: -154.687
Base-Backbone interact. energy: -0.002
local terms energy: -158.472251
where:
bonds (distance) C4'-P energy: -28.046
bonds (distance) P-C4' energy: -28.110
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -47.077
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -546.430815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.430815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.732421 (E_RNA)
where:
Base-Base interactions energy: -405.524
where: short stacking energy: -158.204
Base-Backbone interact. energy: -0.018
local terms energy: -141.190653
where:
bonds (distance) C4'-P energy: -17.662
bonds (distance) P-C4' energy: -24.404
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -24.555
tors. eta vs tors. theta energy: -43.949
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -541.549216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.549216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.129539 (E_RNA)
where:
Base-Base interactions energy: -403.938
where: short stacking energy: -158.265
Base-Backbone interact. energy: -0.007
local terms energy: -138.184102
where:
bonds (distance) C4'-P energy: -24.261
bonds (distance) P-C4' energy: -22.726
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -14.700
tors. eta vs tors. theta energy: -44.644
Dist. restrs. and SS energy: 0.580 (S_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: 396
Temperature: 1.250000
Total energy: -529.771891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.771891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.376429 (E_RNA)
where:
Base-Base interactions energy: -391.837
where: short stacking energy: -151.608
Base-Backbone interact. energy: -0.257
local terms energy: -138.282103
where:
bonds (distance) C4'-P energy: -21.823
bonds (distance) P-C4' energy: -19.857
flat angles C4'-P-C4' energy: -27.964
flat angles P-C4'-P energy: -25.094
tors. eta vs tors. theta energy: -43.544
Dist. restrs. and SS energy: 0.605 (S_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: 396
Temperature: 1.300000
Total energy: -518.539699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.539699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.892017 (E_RNA)
where:
Base-Base interactions energy: -391.243
where: short stacking energy: -148.989
Base-Backbone interact. energy: -0.074
local terms energy: -127.575460
where:
bonds (distance) C4'-P energy: -22.321
bonds (distance) P-C4' energy: -21.308
flat angles C4'-P-C4' energy: -26.598
flat angles P-C4'-P energy: -13.178
tors. eta vs tors. theta energy: -44.170
Dist. restrs. and SS energy: 0.352 (S_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: 396
Temperature: 1.350000
Total energy: -528.415477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.415477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.976530 (E_RNA)
where:
Base-Base interactions energy: -391.971
where: short stacking energy: -145.903
Base-Backbone interact. energy: -0.008
local terms energy: -139.190122
where:
bonds (distance) C4'-P energy: -24.151
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -31.502
flat angles P-C4'-P energy: -11.771
tors. eta vs tors. theta energy: -47.234
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -596.466883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.466883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.574475 (E_RNA)
where:
Base-Base interactions energy: -437.425
where: short stacking energy: -172.757
Base-Backbone interact. energy: -0.019
local terms energy: -159.130121
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -34.643
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -49.229
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -580.645096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.645096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.726990 (E_RNA)
where:
Base-Base interactions energy: -420.900
where: short stacking energy: -166.368
Base-Backbone interact. energy: -0.279
local terms energy: -159.547795
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -23.221
flat angles C4'-P-C4' energy: -34.083
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -49.140
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -580.237805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.237805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.447913 (E_RNA)
where:
Base-Base interactions energy: -427.089
where: short stacking energy: -172.252
Base-Backbone interact. energy: -0.215
local terms energy: -153.143247
where:
bonds (distance) C4'-P energy: -19.918
bonds (distance) P-C4' energy: -26.145
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -26.104
tors. eta vs tors. theta energy: -49.069
Dist. restrs. and SS energy: 0.210 (S_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: 397
Temperature: 1.050000
Total energy: -570.869710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.869710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.035104 (E_RNA)
where:
Base-Base interactions energy: -408.768
where: short stacking energy: -158.344
Base-Backbone interact. energy: -0.137
local terms energy: -162.130182
where:
bonds (distance) C4'-P energy: -27.311
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -35.018
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -48.426
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: 5, replica: 5
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -561.366128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.366128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.524277 (E_RNA)
where:
Base-Base interactions energy: -417.186
where: short stacking energy: -162.491
Base-Backbone interact. energy: -0.291
local terms energy: -144.211208
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -22.743
flat angles C4'-P-C4' energy: -25.350
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -46.309
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -550.189031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.189031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.008318 (E_RNA)
where:
Base-Base interactions energy: -396.345
where: short stacking energy: -158.835
Base-Backbone interact. energy: -0.097
local terms energy: -154.566106
where:
bonds (distance) C4'-P energy: -23.105
bonds (distance) P-C4' energy: -28.608
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -48.501
Dist. restrs. and SS energy: 0.819 (S_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: 397
Temperature: 1.200000
Total energy: -543.703717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.703717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.903735 (E_RNA)
where:
Base-Base interactions energy: -407.156
where: short stacking energy: -158.202
Base-Backbone interact. energy: -0.152
local terms energy: -136.595286
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -26.327
flat angles C4'-P-C4' energy: -31.266
flat angles P-C4'-P energy: -10.053
tors. eta vs tors. theta energy: -45.049
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -543.444549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.444549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.570876 (E_RNA)
where:
Base-Base interactions energy: -394.988
where: short stacking energy: -147.863
Base-Backbone interact. energy: -0.007
local terms energy: -148.575555
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -34.986
flat angles P-C4'-P energy: -18.619
tors. eta vs tors. theta energy: -41.783
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: 4
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -510.273975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.273975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.536555 (E_RNA)
where:
Base-Base interactions energy: -377.712
where: short stacking energy: -140.967
Base-Backbone interact. energy: -0.038
local terms energy: -133.507632
where:
bonds (distance) C4'-P energy: -21.067
bonds (distance) P-C4' energy: -21.412
flat angles C4'-P-C4' energy: -28.786
flat angles P-C4'-P energy: -20.509
tors. eta vs tors. theta energy: -41.733
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -517.330970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.330970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.730142 (E_RNA)
where:
Base-Base interactions energy: -396.660
where: short stacking energy: -158.446
Base-Backbone interact. energy: -0.018
local terms energy: -121.051940
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -12.566
flat angles C4'-P-C4' energy: -23.427
flat angles P-C4'-P energy: -18.062
tors. eta vs tors. theta energy: -44.447
Dist. restrs. and SS energy: 0.399 (S_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: 398
Temperature: 0.900000
Total energy: -588.485095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.485095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.528983 (E_RNA)
where:
Base-Base interactions energy: -427.007
where: short stacking energy: -165.455
Base-Backbone interact. energy: -0.001
local terms energy: -161.521472
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -48.157
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -587.452080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.452080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.475306 (E_RNA)
where:
Base-Base interactions energy: -421.893
where: short stacking energy: -167.815
Base-Backbone interact. energy: -0.058
local terms energy: -165.523738
where:
bonds (distance) C4'-P energy: -31.244
bonds (distance) P-C4' energy: -26.158
flat angles C4'-P-C4' energy: -32.482
flat angles P-C4'-P energy: -26.254
tors. eta vs tors. theta energy: -49.387
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: 6
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -573.357683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.357683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.683056 (E_RNA)
where:
Base-Base interactions energy: -412.006
where: short stacking energy: -161.139
Base-Backbone interact. energy: -0.094
local terms energy: -161.583516
where:
bonds (distance) C4'-P energy: -28.967
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -23.921
tors. eta vs tors. theta energy: -46.807
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -575.439680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.439680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.879509 (E_RNA)
where:
Base-Base interactions energy: -417.456
where: short stacking energy: -162.333
Base-Backbone interact. energy: -0.001
local terms energy: -158.422992
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -29.832
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -45.733
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -557.340311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.340311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.609561 (E_RNA)
where:
Base-Base interactions energy: -405.570
where: short stacking energy: -158.464
Base-Backbone interact. energy: -0.006
local terms energy: -152.034320
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -20.500
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -24.337
tors. eta vs tors. theta energy: -46.977
Dist. restrs. and SS energy: 0.269 (S_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: 398
Temperature: 1.150000
Total energy: -553.882673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.882673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.387289 (E_RNA)
where:
Base-Base interactions energy: -407.145
where: short stacking energy: -161.421
Base-Backbone interact. energy: -0.154
local terms energy: -149.436890
where:
bonds (distance) C4'-P energy: -24.618
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -20.239
tors. eta vs tors. theta energy: -45.908
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -541.050723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.050723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.197419 (E_RNA)
where:
Base-Base interactions energy: -392.654
where: short stacking energy: -145.154
Base-Backbone interact. energy: -0.042
local terms energy: -148.987743
where:
bonds (distance) C4'-P energy: -24.195
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -19.335
tors. eta vs tors. theta energy: -42.557
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -539.383406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.383406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.706827 (E_RNA)
where:
Base-Base interactions energy: -399.244
where: short stacking energy: -150.738
Base-Backbone interact. energy: -0.262
local terms energy: -140.200853
where:
bonds (distance) C4'-P energy: -30.318
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -43.445
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -523.509977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.509977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.813319 (E_RNA)
where:
Base-Base interactions energy: -374.836
where: short stacking energy: -143.915
Base-Backbone interact. energy: -0.023
local terms energy: -149.411318
where:
bonds (distance) C4'-P energy: -29.774
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -28.820
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -42.406
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -500.694658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.694658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.272974 (E_RNA)
where:
Base-Base interactions energy: -375.250
where: short stacking energy: -145.341
Base-Backbone interact. energy: -0.118
local terms energy: -125.904588
where:
bonds (distance) C4'-P energy: -27.396
bonds (distance) P-C4' energy: -21.758
flat angles C4'-P-C4' energy: -24.386
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -35.026
Dist. restrs. and SS energy: 0.578 (S_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: 399
Temperature: 0.900000
Total energy: -593.474472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.474472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.722862 (E_RNA)
where:
Base-Base interactions energy: -431.499
where: short stacking energy: -173.865
Base-Backbone interact. energy: -0.061
local terms energy: -162.162803
where:
bonds (distance) C4'-P energy: -21.164
bonds (distance) P-C4' energy: -29.297
flat angles C4'-P-C4' energy: -34.314
flat angles P-C4'-P energy: -26.492
tors. eta vs tors. theta energy: -50.895
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -588.546754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.546754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.812645 (E_RNA)
where:
Base-Base interactions energy: -422.642
where: short stacking energy: -163.249
Base-Backbone interact. energy: -0.081
local terms energy: -166.089164
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -25.027
tors. eta vs tors. theta energy: -49.327
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: 3, replica: 6
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -573.069007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.069007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.164446 (E_RNA)
where:
Base-Base interactions energy: -418.036
where: short stacking energy: -168.224
Base-Backbone interact. energy: -0.082
local terms energy: -155.046288
where:
bonds (distance) C4'-P energy: -22.161
bonds (distance) P-C4' energy: -26.388
flat angles C4'-P-C4' energy: -33.513
flat angles P-C4'-P energy: -24.848
tors. eta vs tors. theta energy: -48.137
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: 4, replica: 8
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -580.095748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.095748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.376936 (E_RNA)
where:
Base-Base interactions energy: -411.778
where: short stacking energy: -162.800
Base-Backbone interact. energy: -0.003
local terms energy: -168.595361
where:
bonds (distance) C4'-P energy: -29.509
bonds (distance) P-C4' energy: -30.635
flat angles C4'-P-C4' energy: -35.326
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -49.859
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: 5, replica: 2
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -562.170991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.170991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.762248 (E_RNA)
where:
Base-Base interactions energy: -409.426
where: short stacking energy: -163.083
Base-Backbone interact. energy: -0.045
local terms energy: -153.291872
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -29.781
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -48.843
Dist. restrs. and SS energy: 0.591 (S_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: 399
Temperature: 1.150000
Total energy: -554.394507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.394507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.988015 (E_RNA)
where:
Base-Base interactions energy: -401.627
where: short stacking energy: -157.596
Base-Backbone interact. energy: -0.362
local terms energy: -154.471934
where:
bonds (distance) C4'-P energy: -25.720
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -30.575
flat angles P-C4'-P energy: -25.295
tors. eta vs tors. theta energy: -45.079
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -542.329692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.329692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.737690 (E_RNA)
where:
Base-Base interactions energy: -396.462
where: short stacking energy: -153.754
Base-Backbone interact. energy: -0.021
local terms energy: -146.254409
where:
bonds (distance) C4'-P energy: -25.538
bonds (distance) P-C4' energy: -25.603
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -42.608
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -529.810767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.810767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.027358 (E_RNA)
where:
Base-Base interactions energy: -395.243
where: short stacking energy: -155.102
Base-Backbone interact. energy: -0.239
local terms energy: -134.929069
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -17.796
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -43.211
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -525.141949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.141949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.451488 (E_RNA)
where:
Base-Base interactions energy: -390.657
where: short stacking energy: -149.736
Base-Backbone interact. energy: -0.028
local terms energy: -135.766413
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -24.952
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -42.808
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -517.859919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.859919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.313264 (E_RNA)
where:
Base-Base interactions energy: -377.958
where: short stacking energy: -138.360
Base-Backbone interact. energy: -0.002
local terms energy: -141.011513
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -15.831
tors. eta vs tors. theta energy: -43.227
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -585.763820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.763820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.844878 (E_RNA)
where:
Base-Base interactions energy: -424.770
where: short stacking energy: -162.538
Base-Backbone interact. energy: -0.575
local terms energy: -160.500022
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -51.568
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: 2, replica: 10
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -589.094307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.094307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.130714 (E_RNA)
where:
Base-Base interactions energy: -423.344
where: short stacking energy: -167.829
Base-Backbone interact. energy: -0.002
local terms energy: -165.785596
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -33.340
flat angles C4'-P-C4' energy: -33.440
flat angles P-C4'-P energy: -26.782
tors. eta vs tors. theta energy: -47.519
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: 6
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -573.189074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.189074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.273980 (E_RNA)
where:
Base-Base interactions energy: -416.817
where: short stacking energy: -162.900
Base-Backbone interact. energy: -0.001
local terms energy: -156.456308
where:
bonds (distance) C4'-P energy: -25.484
bonds (distance) P-C4' energy: -24.948
flat angles C4'-P-C4' energy: -28.315
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -51.726
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: 4, replica: 8
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -567.616632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.616632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.971331 (E_RNA)
where:
Base-Base interactions energy: -414.179
where: short stacking energy: -159.849
Base-Backbone interact. energy: -0.133
local terms energy: -153.659474
where:
bonds (distance) C4'-P energy: -27.128
bonds (distance) P-C4' energy: -25.450
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -48.095
Dist. restrs. and SS energy: 0.355 (S_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: 400
Temperature: 1.100000
Total energy: -566.597346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.597346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.917260 (E_RNA)
where:
Base-Base interactions energy: -411.363
where: short stacking energy: -159.081
Base-Backbone interact. energy: -0.000
local terms energy: -155.820628
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -45.235
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -541.756135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.756135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.166670 (E_RNA)
where:
Base-Base interactions energy: -391.284
where: short stacking energy: -145.509
Base-Backbone interact. energy: -0.320
local terms energy: -150.562834
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -27.388
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -40.933
Dist. restrs. and SS energy: 0.411 (S_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: 400
Temperature: 1.200000
Total energy: -541.904434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.904434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.022975 (E_RNA)
where:
Base-Base interactions energy: -394.070
where: short stacking energy: -150.308
Base-Backbone interact. energy: -0.049
local terms energy: -147.903860
where:
bonds (distance) C4'-P energy: -22.777
bonds (distance) P-C4' energy: -22.576
flat angles C4'-P-C4' energy: -34.344
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -45.864
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -538.577465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.577465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.070318 (E_RNA)
where:
Base-Base interactions energy: -394.319
where: short stacking energy: -163.146
Base-Backbone interact. energy: -0.090
local terms energy: -144.662166
where:
bonds (distance) C4'-P energy: -23.674
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -47.345
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -515.971073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.971073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.332754 (E_RNA)
where:
Base-Base interactions energy: -376.154
where: short stacking energy: -143.873
Base-Backbone interact. energy: -0.007
local terms energy: -140.397738
where:
bonds (distance) C4'-P energy: -23.911
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -26.244
flat angles P-C4'-P energy: -16.695
tors. eta vs tors. theta energy: -46.426
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -497.407816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.407816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.158801 (E_RNA)
where:
Base-Base interactions energy: -366.658
where: short stacking energy: -144.227
Base-Backbone interact. energy: -0.141
local terms energy: -136.329578
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -21.316
flat angles C4'-P-C4' energy: -29.798
flat angles P-C4'-P energy: -14.366
tors. eta vs tors. theta energy: -46.247
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.970 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -586.305847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.305847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.521232 (E_RNA)
where:
Base-Base interactions energy: -415.588
where: short stacking energy: -168.666
Base-Backbone interact. energy: -0.031
local terms energy: -170.901447
where:
bonds (distance) C4'-P energy: -30.842
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -34.041
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -48.435
Dist. restrs. and SS energy: 0.215 (S_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: 401
Temperature: 0.950000
Total energy: -582.151308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.151308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.391772 (E_RNA)
where:
Base-Base interactions energy: -421.690
where: short stacking energy: -165.954
Base-Backbone interact. energy: -0.001
local terms energy: -160.701254
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -36.421
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -47.369
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -570.613208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.613208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.753948 (E_RNA)
where:
Base-Base interactions energy: -406.420
where: short stacking energy: -158.362
Base-Backbone interact. energy: -0.004
local terms energy: -164.330734
where:
bonds (distance) C4'-P energy: -30.590
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -50.156
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -574.622444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.622444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.479548 (E_RNA)
where:
Base-Base interactions energy: -417.787
where: short stacking energy: -166.903
Base-Backbone interact. energy: -0.161
local terms energy: -158.176175
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -23.993
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -24.457
tors. eta vs tors. theta energy: -49.140
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -568.289738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.289738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.522700 (E_RNA)
where:
Base-Base interactions energy: -407.247
where: short stacking energy: -155.577
Base-Backbone interact. energy: -0.004
local terms energy: -161.271931
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -27.573
flat angles C4'-P-C4' energy: -33.590
flat angles P-C4'-P energy: -25.838
tors. eta vs tors. theta energy: -49.502
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -556.400232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.400232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.682990 (E_RNA)
where:
Base-Base interactions energy: -408.027
where: short stacking energy: -161.280
Base-Backbone interact. energy: -0.041
local terms energy: -148.615038
where:
bonds (distance) C4'-P energy: -19.980
bonds (distance) P-C4' energy: -27.527
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -25.789
tors. eta vs tors. theta energy: -45.921
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: 7, replica: 2
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -542.590815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.590815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.118625 (E_RNA)
where:
Base-Base interactions energy: -403.956
where: short stacking energy: -162.899
Base-Backbone interact. energy: -0.065
local terms energy: -139.097561
where:
bonds (distance) C4'-P energy: -13.719
bonds (distance) P-C4' energy: -27.262
flat angles C4'-P-C4' energy: -30.246
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -46.448
Dist. restrs. and SS energy: 0.528 (S_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: 401
Temperature: 1.250000
Total energy: -514.687343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.687343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.422556 (E_RNA)
where:
Base-Base interactions energy: -390.173
where: short stacking energy: -146.761
Base-Backbone interact. energy: -0.109
local terms energy: -125.140720
where:
bonds (distance) C4'-P energy: -14.082
bonds (distance) P-C4' energy: -19.557
flat angles C4'-P-C4' energy: -26.850
flat angles P-C4'-P energy: -19.588
tors. eta vs tors. theta energy: -45.064
Dist. restrs. and SS energy: 0.735 (S_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: 401
Temperature: 1.300000
Total energy: -489.552396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.552396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.158505 (E_RNA)
where:
Base-Base interactions energy: -371.811
where: short stacking energy: -131.218
Base-Backbone interact. energy: -0.237
local terms energy: -118.110792
where:
bonds (distance) C4'-P energy: -18.459
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -24.522
flat angles P-C4'-P energy: -14.385
tors. eta vs tors. theta energy: -38.458
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -489.748060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.748060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.295178 (E_RNA)
where:
Base-Base interactions energy: -362.879
where: short stacking energy: -132.388
Base-Backbone interact. energy: -0.197
local terms energy: -127.219517
where:
bonds (distance) C4'-P energy: -23.019
bonds (distance) P-C4' energy: -23.978
flat angles C4'-P-C4' energy: -26.880
flat angles P-C4'-P energy: -13.374
tors. eta vs tors. theta energy: -39.969
Dist. restrs. and SS energy: 0.547 (S_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: 402
Temperature: 0.900000
Total energy: -583.480473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.480473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.804442 (E_RNA)
where:
Base-Base interactions energy: -420.011
where: short stacking energy: -166.290
Base-Backbone interact. energy: -0.022
local terms energy: -163.771230
where:
bonds (distance) C4'-P energy: -30.156
bonds (distance) P-C4' energy: -27.671
flat angles C4'-P-C4' energy: -34.114
flat angles P-C4'-P energy: -25.610
tors. eta vs tors. theta energy: -46.220
Dist. restrs. and SS energy: 0.324 (S_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: 402
Temperature: 0.950000
Total energy: -586.344690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.344690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.789081 (E_RNA)
where:
Base-Base interactions energy: -419.525
where: short stacking energy: -166.898
Base-Backbone interact. energy: -0.000
local terms energy: -167.264106
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -36.335
flat angles P-C4'-P energy: -25.257
tors. eta vs tors. theta energy: -49.964
Dist. restrs. and SS energy: 0.444 (S_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: 402
Temperature: 1.000000
Total energy: -577.278353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.278353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.390701 (E_RNA)
where:
Base-Base interactions energy: -420.790
where: short stacking energy: -164.001
Base-Backbone interact. energy: -0.002
local terms energy: -156.598365
where:
bonds (distance) C4'-P energy: -25.014
bonds (distance) P-C4' energy: -23.981
flat angles C4'-P-C4' energy: -32.014
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -51.592
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -560.044092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.044092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.268427 (E_RNA)
where:
Base-Base interactions energy: -413.663
where: short stacking energy: -160.137
Base-Backbone interact. energy: -0.002
local terms energy: -146.603570
where:
bonds (distance) C4'-P energy: -25.641
bonds (distance) P-C4' energy: -22.443
flat angles C4'-P-C4' energy: -29.206
flat angles P-C4'-P energy: -24.096
tors. eta vs tors. theta energy: -45.217
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -551.520898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.520898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.002643 (E_RNA)
where:
Base-Base interactions energy: -394.285
where: short stacking energy: -152.103
Base-Backbone interact. energy: -0.005
local terms energy: -157.712743
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -31.428
flat angles C4'-P-C4' energy: -27.840
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -46.612
Dist. restrs. and SS energy: 0.482 (S_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: 402
Temperature: 1.150000
Total energy: -545.864185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.864185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.642227 (E_RNA)
where:
Base-Base interactions energy: -401.859
where: short stacking energy: -152.993
Base-Backbone interact. energy: -0.002
local terms energy: -145.804238
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -24.280
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -42.530
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -548.936748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.936748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.485861 (E_RNA)
where:
Base-Base interactions energy: -393.631
where: short stacking energy: -155.154
Base-Backbone interact. energy: -0.600
local terms energy: -155.255079
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -31.321
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -47.375
Dist. restrs. and SS energy: 0.549 (S_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: 402
Temperature: 1.250000
Total energy: -536.993838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.993838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.538439 (E_RNA)
where:
Base-Base interactions energy: -401.175
where: short stacking energy: -158.395
Base-Backbone interact. energy: -0.173
local terms energy: -136.190354
where:
bonds (distance) C4'-P energy: -19.955
bonds (distance) P-C4' energy: -23.481
flat angles C4'-P-C4' energy: -26.520
flat angles P-C4'-P energy: -18.947
tors. eta vs tors. theta energy: -47.288
Dist. restrs. and SS energy: 0.545 (S_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: 402
Temperature: 1.300000
Total energy: -497.652942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.652942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.273557 (E_RNA)
where:
Base-Base interactions energy: -372.390
where: short stacking energy: -144.524
Base-Backbone interact. energy: -0.103
local terms energy: -126.006463
where:
bonds (distance) C4'-P energy: -22.201
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -24.131
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -40.166
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -504.889758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.889758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.190969 (E_RNA)
where:
Base-Base interactions energy: -379.790
where: short stacking energy: -140.866
Base-Backbone interact. energy: 0.121
local terms energy: -125.521909
where:
bonds (distance) C4'-P energy: -23.814
bonds (distance) P-C4' energy: -29.372
flat angles C4'-P-C4' energy: -22.444
flat angles P-C4'-P energy: -10.093
tors. eta vs tors. theta energy: -39.798
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -589.622202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.622202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.719653 (E_RNA)
where:
Base-Base interactions energy: -430.505
where: short stacking energy: -170.287
Base-Backbone interact. energy: -0.001
local terms energy: -159.213102
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -30.387
flat angles P-C4'-P energy: -24.246
tors. eta vs tors. theta energy: -49.945
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -580.150852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.150852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.154143 (E_RNA)
where:
Base-Base interactions energy: -419.050
where: short stacking energy: -164.131
Base-Backbone interact. energy: -0.097
local terms energy: -161.006784
where:
bonds (distance) C4'-P energy: -25.972
bonds (distance) P-C4' energy: -32.644
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -45.462
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: 10
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -562.928959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.928959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.253292 (E_RNA)
where:
Base-Base interactions energy: -406.239
where: short stacking energy: -154.869
Base-Backbone interact. energy: -0.646
local terms energy: -156.368349
where:
bonds (distance) C4'-P energy: -23.649
bonds (distance) P-C4' energy: -31.910
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -44.737
Dist. restrs. and SS energy: 0.324 (S_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: 403
Temperature: 1.050000
Total energy: -571.305938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.305938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.479306 (E_RNA)
where:
Base-Base interactions energy: -415.193
where: short stacking energy: -162.028
Base-Backbone interact. energy: -0.076
local terms energy: -156.558774
where:
bonds (distance) C4'-P energy: -24.401
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -47.536
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -554.459287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.459287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.515730 (E_RNA)
where:
Base-Base interactions energy: -412.186
where: short stacking energy: -161.073
Base-Backbone interact. energy: -0.130
local terms energy: -142.199795
where:
bonds (distance) C4'-P energy: -21.072
bonds (distance) P-C4' energy: -22.458
flat angles C4'-P-C4' energy: -30.725
flat angles P-C4'-P energy: -20.878
tors. eta vs tors. theta energy: -47.068
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -556.567388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.567388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.706477 (E_RNA)
where:
Base-Base interactions energy: -406.727
where: short stacking energy: -157.634
Base-Backbone interact. energy: -0.048
local terms energy: -149.931245
where:
bonds (distance) C4'-P energy: -22.708
bonds (distance) P-C4' energy: -25.248
flat angles C4'-P-C4' energy: -34.070
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -46.000
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -545.905984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.905984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.053392 (E_RNA)
where:
Base-Base interactions energy: -398.732
where: short stacking energy: -154.600
Base-Backbone interact. energy: -0.260
local terms energy: -149.313406
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -29.875
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -44.338
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -514.932418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.932418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.595437 (E_RNA)
where:
Base-Base interactions energy: -375.284
where: short stacking energy: -145.904
Base-Backbone interact. energy: -0.043
local terms energy: -140.555975
where:
bonds (distance) C4'-P energy: -24.174
bonds (distance) P-C4' energy: -23.554
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -18.233
tors. eta vs tors. theta energy: -41.946
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -513.956273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.956273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.454434 (E_RNA)
where:
Base-Base interactions energy: -386.874
where: short stacking energy: -144.729
Base-Backbone interact. energy: -0.222
local terms energy: -127.359099
where:
bonds (distance) C4'-P energy: -14.246
bonds (distance) P-C4' energy: -20.811
flat angles C4'-P-C4' energy: -28.301
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -42.725
Dist. restrs. and SS energy: 0.498 (S_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: 403
Temperature: 1.350000
Total energy: -507.992503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.992503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.411980 (E_RNA)
where:
Base-Base interactions energy: -388.990
where: short stacking energy: -147.937
Base-Backbone interact. energy: -0.488
local terms energy: -119.385341
where:
bonds (distance) C4'-P energy: -16.547
bonds (distance) P-C4' energy: -18.862
flat angles C4'-P-C4' energy: -27.444
flat angles P-C4'-P energy: -15.264
tors. eta vs tors. theta energy: -41.269
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -592.458724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.458724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.626576 (E_RNA)
where:
Base-Base interactions energy: -423.459
where: short stacking energy: -170.230
Base-Backbone interact. energy: -0.001
local terms energy: -169.167303
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -33.201
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -51.909
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -585.157349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.157349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.303759 (E_RNA)
where:
Base-Base interactions energy: -417.651
where: short stacking energy: -163.644
Base-Backbone interact. energy: -0.003
local terms energy: -167.649659
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -34.316
flat angles P-C4'-P energy: -28.130
tors. eta vs tors. theta energy: -48.935
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -586.865382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.865382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.022277 (E_RNA)
where:
Base-Base interactions energy: -428.153
where: short stacking energy: -165.776
Base-Backbone interact. energy: -0.048
local terms energy: -158.821600
where:
bonds (distance) C4'-P energy: -26.076
bonds (distance) P-C4' energy: -30.413
flat angles C4'-P-C4' energy: -35.087
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -45.888
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -557.852074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.852074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.128697 (E_RNA)
where:
Base-Base interactions energy: -413.786
where: short stacking energy: -165.527
Base-Backbone interact. energy: -0.033
local terms energy: -144.309872
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -23.655
flat angles C4'-P-C4' energy: -28.084
flat angles P-C4'-P energy: -18.980
tors. eta vs tors. theta energy: -46.340
Dist. restrs. and SS energy: 0.277 (S_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: 404
Temperature: 1.100000
Total energy: -561.474466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.474466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.738939 (E_RNA)
where:
Base-Base interactions energy: -408.351
where: short stacking energy: -161.782
Base-Backbone interact. energy: -0.002
local terms energy: -154.779929
where:
bonds (distance) C4'-P energy: -30.080
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -44.252
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -546.075711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.075711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.295718 (E_RNA)
where:
Base-Base interactions energy: -400.824
where: short stacking energy: -148.488
Base-Backbone interact. energy: -0.046
local terms energy: -145.424896
where:
bonds (distance) C4'-P energy: -22.555
bonds (distance) P-C4' energy: -23.738
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -45.621
Dist. restrs. and SS energy: 0.220 (S_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: 404
Temperature: 1.200000
Total energy: -532.578800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.578800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.808284 (E_RNA)
where:
Base-Base interactions energy: -402.158
where: short stacking energy: -154.754
Base-Backbone interact. energy: -0.107
local terms energy: -130.543082
where:
bonds (distance) C4'-P energy: -22.058
bonds (distance) P-C4' energy: -15.392
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -44.465
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -540.801713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.801713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.275265 (E_RNA)
where:
Base-Base interactions energy: -389.838
where: short stacking energy: -144.752
Base-Backbone interact. energy: -0.240
local terms energy: -151.197577
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -27.691
flat angles C4'-P-C4' energy: -26.836
flat angles P-C4'-P energy: -25.503
tors. eta vs tors. theta energy: -43.451
Dist. restrs. and SS energy: 0.474 (S_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: 404
Temperature: 1.300000
Total energy: -534.696251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.696251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.086622 (E_RNA)
where:
Base-Base interactions energy: -390.896
where: short stacking energy: -149.862
Base-Backbone interact. energy: -0.003
local terms energy: -144.187153
where:
bonds (distance) C4'-P energy: -27.910
bonds (distance) P-C4' energy: -22.425
flat angles C4'-P-C4' energy: -25.723
flat angles P-C4'-P energy: -21.372
tors. eta vs tors. theta energy: -46.757
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -515.542685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.542685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.013843 (E_RNA)
where:
Base-Base interactions energy: -379.353
where: short stacking energy: -142.650
Base-Backbone interact. energy: -0.189
local terms energy: -136.864729
where:
bonds (distance) C4'-P energy: -24.627
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -29.880
flat angles P-C4'-P energy: -14.445
tors. eta vs tors. theta energy: -42.743
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -589.926966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.926966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.104984 (E_RNA)
where:
Base-Base interactions energy: -430.775
where: short stacking energy: -174.127
Base-Backbone interact. energy: -0.003
local terms energy: -159.326529
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -25.789
flat angles C4'-P-C4' energy: -34.740
flat angles P-C4'-P energy: -23.485
tors. eta vs tors. theta energy: -51.176
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -578.871178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.871178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.911655 (E_RNA)
where:
Base-Base interactions energy: -420.066
where: short stacking energy: -169.272
Base-Backbone interact. energy: -0.692
local terms energy: -158.154038
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -24.436
flat angles C4'-P-C4' energy: -34.398
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -47.076
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -574.078787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.078787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.186540 (E_RNA)
where:
Base-Base interactions energy: -413.705
where: short stacking energy: -160.049
Base-Backbone interact. energy: -0.012
local terms energy: -160.469632
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -35.328
flat angles P-C4'-P energy: -24.071
tors. eta vs tors. theta energy: -45.320
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -558.156925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.156925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.629604 (E_RNA)
where:
Base-Base interactions energy: -407.387
where: short stacking energy: -161.568
Base-Backbone interact. energy: -0.007
local terms energy: -151.236027
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -26.075
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -48.468
Dist. restrs. and SS energy: 0.473 (S_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: 405
Temperature: 1.100000
Total energy: -549.626670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.626670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.812150 (E_RNA)
where:
Base-Base interactions energy: -401.751
where: short stacking energy: -156.973
Base-Backbone interact. energy: -0.870
local terms energy: -147.190711
where:
bonds (distance) C4'-P energy: -21.247
bonds (distance) P-C4' energy: -26.055
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -48.218
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -541.779009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.779009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.109791 (E_RNA)
where:
Base-Base interactions energy: -402.003
where: short stacking energy: -156.571
Base-Backbone interact. energy: -0.001
local terms energy: -140.105297
where:
bonds (distance) C4'-P energy: -27.608
bonds (distance) P-C4' energy: -19.757
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -46.190
Dist. restrs. and SS energy: 0.331 (S_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: 405
Temperature: 1.200000
Total energy: -539.263361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.263361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.367376 (E_RNA)
where:
Base-Base interactions energy: -399.479
where: short stacking energy: -157.435
Base-Backbone interact. energy: -0.158
local terms energy: -139.729811
where:
bonds (distance) C4'-P energy: -21.490
bonds (distance) P-C4' energy: -25.973
flat angles C4'-P-C4' energy: -26.620
flat angles P-C4'-P energy: -20.615
tors. eta vs tors. theta energy: -45.033
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -536.824054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.824054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.270770 (E_RNA)
where:
Base-Base interactions energy: -395.825
where: short stacking energy: -150.445
Base-Backbone interact. energy: -0.030
local terms energy: -141.416243
where:
bonds (distance) C4'-P energy: -24.383
bonds (distance) P-C4' energy: -32.668
flat angles C4'-P-C4' energy: -24.733
flat angles P-C4'-P energy: -15.489
tors. eta vs tors. theta energy: -44.144
Dist. restrs. and SS energy: 0.447 (S_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: 405
Temperature: 1.300000
Total energy: -540.638962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.638962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.858747 (E_RNA)
where:
Base-Base interactions energy: -394.169
where: short stacking energy: -152.574
Base-Backbone interact. energy: -0.223
local terms energy: -146.466140
where:
bonds (distance) C4'-P energy: -25.211
bonds (distance) P-C4' energy: -31.316
flat angles C4'-P-C4' energy: -23.627
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -46.013
Dist. restrs. and SS energy: 0.220 (S_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: 405
Temperature: 1.350000
Total energy: -522.455436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.455436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.650895 (E_RNA)
where:
Base-Base interactions energy: -396.173
where: short stacking energy: -154.229
Base-Backbone interact. energy: 0.152
local terms energy: -126.630146
where:
bonds (distance) C4'-P energy: -17.868
bonds (distance) P-C4' energy: -21.190
flat angles C4'-P-C4' energy: -24.866
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -46.764
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -581.173497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.173497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.405260 (E_RNA)
where:
Base-Base interactions energy: -416.350
where: short stacking energy: -163.568
Base-Backbone interact. energy: -0.013
local terms energy: -165.041878
where:
bonds (distance) C4'-P energy: -32.195
bonds (distance) P-C4' energy: -29.098
flat angles C4'-P-C4' energy: -32.570
flat angles P-C4'-P energy: -25.370
tors. eta vs tors. theta energy: -45.809
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -578.739373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.739373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.045749 (E_RNA)
where:
Base-Base interactions energy: -419.604
where: short stacking energy: -163.893
Base-Backbone interact. energy: -0.209
local terms energy: -159.738248
where:
bonds (distance) C4'-P energy: -33.052
bonds (distance) P-C4' energy: -25.778
flat angles C4'-P-C4' energy: -32.410
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -47.880
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -572.122896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.122896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.560426 (E_RNA)
where:
Base-Base interactions energy: -416.475
where: short stacking energy: -161.731
Base-Backbone interact. energy: -0.013
local terms energy: -156.072593
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -34.216
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -47.499
Dist. restrs. and SS energy: 0.438 (S_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: 406
Temperature: 1.050000
Total energy: -565.112578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.112578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.250661 (E_RNA)
where:
Base-Base interactions energy: -411.844
where: short stacking energy: -154.849
Base-Backbone interact. energy: -0.001
local terms energy: -154.623526
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -28.212
flat angles C4'-P-C4' energy: -34.111
flat angles P-C4'-P energy: -18.347
tors. eta vs tors. theta energy: -48.627
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -556.597568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.597568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.720507 (E_RNA)
where:
Base-Base interactions energy: -406.650
where: short stacking energy: -160.457
Base-Backbone interact. energy: -0.014
local terms energy: -150.057432
where:
bonds (distance) C4'-P energy: -28.314
bonds (distance) P-C4' energy: -22.792
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -20.015
tors. eta vs tors. theta energy: -48.119
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: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -547.711140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.711140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.880776 (E_RNA)
where:
Base-Base interactions energy: -406.529
where: short stacking energy: -157.093
Base-Backbone interact. energy: -0.001
local terms energy: -141.351220
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -23.573
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -45.225
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: 7, replica: 6
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -531.791760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.791760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.161565 (E_RNA)
where:
Base-Base interactions energy: -395.949
where: short stacking energy: -156.340
Base-Backbone interact. energy: -0.050
local terms energy: -138.274068
where:
bonds (distance) C4'-P energy: -23.422
bonds (distance) P-C4' energy: -21.231
flat angles C4'-P-C4' energy: -28.741
flat angles P-C4'-P energy: -21.067
tors. eta vs tors. theta energy: -43.813
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -537.252956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.252956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.252956 (E_RNA)
where:
Base-Base interactions energy: -403.433
where: short stacking energy: -155.650
Base-Backbone interact. energy: -0.002
local terms energy: -133.817315
where:
bonds (distance) C4'-P energy: -29.676
bonds (distance) P-C4' energy: -12.379
flat angles C4'-P-C4' energy: -28.563
flat angles P-C4'-P energy: -19.449
tors. eta vs tors. theta energy: -43.751
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -535.833133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.833133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.119753 (E_RNA)
where:
Base-Base interactions energy: -391.854
where: short stacking energy: -146.519
Base-Backbone interact. energy: -0.043
local terms energy: -144.222669
where:
bonds (distance) C4'-P energy: -24.185
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -26.757
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -45.051
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -515.185936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.185936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.633601 (E_RNA)
where:
Base-Base interactions energy: -382.053
where: short stacking energy: -146.816
Base-Backbone interact. energy: -0.009
local terms energy: -133.628463
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -22.109
flat angles C4'-P-C4' energy: -27.428
flat angles P-C4'-P energy: -16.900
tors. eta vs tors. theta energy: -42.602
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -586.943303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.943303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.114268 (E_RNA)
where:
Base-Base interactions energy: -419.739
where: short stacking energy: -169.583
Base-Backbone interact. energy: -0.748
local terms energy: -166.627285
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -31.680
flat angles C4'-P-C4' energy: -33.728
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -51.642
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -578.145592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.145592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.485514 (E_RNA)
where:
Base-Base interactions energy: -414.040
where: short stacking energy: -162.914
Base-Backbone interact. energy: -0.001
local terms energy: -164.443950
where:
bonds (distance) C4'-P energy: -26.559
bonds (distance) P-C4' energy: -27.685
flat angles C4'-P-C4' energy: -33.359
flat angles P-C4'-P energy: -26.573
tors. eta vs tors. theta energy: -50.268
Dist. restrs. and SS energy: 0.340 (S_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: 407
Temperature: 1.000000
Total energy: -576.081149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.081149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.194339 (E_RNA)
where:
Base-Base interactions energy: -423.061
where: short stacking energy: -166.759
Base-Backbone interact. energy: -0.002
local terms energy: -153.131156
where:
bonds (distance) C4'-P energy: -29.483
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -47.346
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: 7
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -568.014686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.014686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.113744 (E_RNA)
where:
Base-Base interactions energy: -411.199
where: short stacking energy: -158.592
Base-Backbone interact. energy: -0.004
local terms energy: -156.910814
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -26.368
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -26.995
tors. eta vs tors. theta energy: -47.002
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: 5, replica: 3
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -561.331247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.331247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.435098 (E_RNA)
where:
Base-Base interactions energy: -408.843
where: short stacking energy: -157.263
Base-Backbone interact. energy: 1.332
local terms energy: -154.138174
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -30.206
flat angles P-C4'-P energy: -27.154
tors. eta vs tors. theta energy: -47.561
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -561.971558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.971558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.368875 (E_RNA)
where:
Base-Base interactions energy: -405.103
where: short stacking energy: -160.023
Base-Backbone interact. energy: -0.008
local terms energy: -157.257854
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -46.873
Dist. restrs. and SS energy: 0.397 (S_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: 407
Temperature: 1.200000
Total energy: -532.385326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.385326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.009930 (E_RNA)
where:
Base-Base interactions energy: -388.838
where: short stacking energy: -152.629
Base-Backbone interact. energy: -0.041
local terms energy: -144.130370
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -18.951
tors. eta vs tors. theta energy: -45.873
Dist. restrs. and SS energy: 0.625 (S_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: 407
Temperature: 1.250000
Total energy: -542.219412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.219412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.722618 (E_RNA)
where:
Base-Base interactions energy: -404.069
where: short stacking energy: -158.916
Base-Backbone interact. energy: -0.003
local terms energy: -138.650924
where:
bonds (distance) C4'-P energy: -24.329
bonds (distance) P-C4' energy: -22.145
flat angles C4'-P-C4' energy: -27.810
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -44.668
Dist. restrs. and SS energy: 0.503 (S_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: 407
Temperature: 1.300000
Total energy: -512.989901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.989901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.872824 (E_RNA)
where:
Base-Base interactions energy: -379.715
where: short stacking energy: -144.362
Base-Backbone interact. energy: -0.096
local terms energy: -134.061495
where:
bonds (distance) C4'-P energy: -13.768
bonds (distance) P-C4' energy: -25.940
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -43.736
Dist. restrs. and SS energy: 0.883 (S_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: 407
Temperature: 1.350000
Total energy: -516.112704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.112704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.976473 (E_RNA)
where:
Base-Base interactions energy: -375.733
where: short stacking energy: -138.502
Base-Backbone interact. energy: -0.496
local terms energy: -140.747963
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -29.155
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -42.985
Dist. restrs. and SS energy: 0.864 (S_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: 408
Temperature: 0.900000
Total energy: -592.467956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.467956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.688407 (E_RNA)
where:
Base-Base interactions energy: -427.509
where: short stacking energy: -167.939
Base-Backbone interact. energy: -0.004
local terms energy: -165.922170
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -24.781
tors. eta vs tors. theta energy: -49.698
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -588.325762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.325762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.574941 (E_RNA)
where:
Base-Base interactions energy: -418.614
where: short stacking energy: -166.750
Base-Backbone interact. energy: -0.241
local terms energy: -169.719633
where:
bonds (distance) C4'-P energy: -27.654
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -27.338
tors. eta vs tors. theta energy: -49.749
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -578.058319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.058319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.406115 (E_RNA)
where:
Base-Base interactions energy: -419.724
where: short stacking energy: -167.215
Base-Backbone interact. energy: -0.313
local terms energy: -159.283982
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -48.564
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -563.443939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.443939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.529490 (E_RNA)
where:
Base-Base interactions energy: -414.858
where: short stacking energy: -161.035
Base-Backbone interact. energy: -0.002
local terms energy: -148.669780
where:
bonds (distance) C4'-P energy: -17.956
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -33.106
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -47.491
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -555.455460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.455460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.711354 (E_RNA)
where:
Base-Base interactions energy: -412.258
where: short stacking energy: -161.281
Base-Backbone interact. energy: -0.214
local terms energy: -143.238977
where:
bonds (distance) C4'-P energy: -18.877
bonds (distance) P-C4' energy: -20.791
flat angles C4'-P-C4' energy: -33.747
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -45.992
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -555.219531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.219531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.605568 (E_RNA)
where:
Base-Base interactions energy: -400.643
where: short stacking energy: -157.389
Base-Backbone interact. energy: -0.104
local terms energy: -154.975125
where:
bonds (distance) C4'-P energy: -28.177
bonds (distance) P-C4' energy: -26.706
flat angles C4'-P-C4' energy: -28.784
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -49.744
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -542.701179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.701179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.254607 (E_RNA)
where:
Base-Base interactions energy: -391.229
where: short stacking energy: -146.589
Base-Backbone interact. energy: -0.001
local terms energy: -152.025029
where:
bonds (distance) C4'-P energy: -30.027
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -29.601
flat angles P-C4'-P energy: -18.775
tors. eta vs tors. theta energy: -43.483
Dist. restrs. and SS energy: 0.553 (S_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: 408
Temperature: 1.250000
Total energy: -545.142713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.142713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.343804 (E_RNA)
where:
Base-Base interactions energy: -401.228
where: short stacking energy: -162.129
Base-Backbone interact. energy: -0.109
local terms energy: -144.673742
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -22.921
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -47.243
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -527.057223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.057223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.434068 (E_RNA)
where:
Base-Base interactions energy: -389.402
where: short stacking energy: -154.979
Base-Backbone interact. energy: -0.794
local terms energy: -137.237873
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -24.314
flat angles C4'-P-C4' energy: -26.734
flat angles P-C4'-P energy: -15.970
tors. eta vs tors. theta energy: -44.942
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -508.242688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.242688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.153879 (E_RNA)
where:
Base-Base interactions energy: -374.727
where: short stacking energy: -149.457
Base-Backbone interact. energy: -0.061
local terms energy: -134.365881
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -23.846
flat angles C4'-P-C4' energy: -28.177
flat angles P-C4'-P energy: -13.685
tors. eta vs tors. theta energy: -41.239
Dist. restrs. and SS energy: 0.911 (S_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: 409
Temperature: 0.900000
Total energy: -590.690949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.690949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.766133 (E_RNA)
where:
Base-Base interactions energy: -425.950
where: short stacking energy: -169.375
Base-Backbone interact. energy: -0.000
local terms energy: -164.815785
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -34.189
flat angles P-C4'-P energy: -27.343
tors. eta vs tors. theta energy: -49.854
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: 2, replica: 5
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -585.392131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.392131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.630645 (E_RNA)
where:
Base-Base interactions energy: -421.374
where: short stacking energy: -159.434
Base-Backbone interact. energy: -0.043
local terms energy: -165.272420
where:
bonds (distance) C4'-P energy: -32.161
bonds (distance) P-C4' energy: -33.744
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -45.387
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -568.115397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.115397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.638024 (E_RNA)
where:
Base-Base interactions energy: -410.403
where: short stacking energy: -163.062
Base-Backbone interact. energy: -0.051
local terms energy: -158.184100
where:
bonds (distance) C4'-P energy: -25.468
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -32.543
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -46.138
Dist. restrs. and SS energy: 0.523 (S_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: 409
Temperature: 1.050000
Total energy: -566.172022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.172022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.274446 (E_RNA)
where:
Base-Base interactions energy: -419.965
where: short stacking energy: -164.353
Base-Backbone interact. energy: -0.001
local terms energy: -146.382124
where:
bonds (distance) C4'-P energy: -20.137
bonds (distance) P-C4' energy: -24.260
flat angles C4'-P-C4' energy: -33.250
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -45.503
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -561.842307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.842307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.205147 (E_RNA)
where:
Base-Base interactions energy: -402.853
where: short stacking energy: -158.653
Base-Backbone interact. energy: -0.158
local terms energy: -160.489403
where:
bonds (distance) C4'-P energy: -30.960
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -43.962
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -560.302874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.302874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.654192 (E_RNA)
where:
Base-Base interactions energy: -409.341
where: short stacking energy: -160.532
Base-Backbone interact. energy: -0.001
local terms energy: -151.312081
where:
bonds (distance) C4'-P energy: -20.578
bonds (distance) P-C4' energy: -31.447
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -24.940
tors. eta vs tors. theta energy: -45.293
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: 7, replica: 6
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -544.931399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.931399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.141498 (E_RNA)
where:
Base-Base interactions energy: -398.198
where: short stacking energy: -154.030
Base-Backbone interact. energy: -0.006
local terms energy: -148.077504
where:
bonds (distance) C4'-P energy: -25.014
bonds (distance) P-C4' energy: -24.565
flat angles C4'-P-C4' energy: -31.197
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -47.859
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -540.300842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.300842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.011983 (E_RNA)
where:
Base-Base interactions energy: -393.629
where: short stacking energy: -155.996
Base-Backbone interact. energy: -0.009
local terms energy: -147.373695
where:
bonds (distance) C4'-P energy: -23.024
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -45.744
Dist. restrs. and SS energy: 0.711 (S_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: 409
Temperature: 1.300000
Total energy: -537.049770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.049770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.441499 (E_RNA)
where:
Base-Base interactions energy: -395.119
where: short stacking energy: -156.048
Base-Backbone interact. energy: -0.001
local terms energy: -142.322234
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: -44.805
Dist. restrs. and SS energy: 0.392 (S_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: 409
Temperature: 1.350000
Total energy: -497.678984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.678984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.983719 (E_RNA)
where:
Base-Base interactions energy: -373.200
where: short stacking energy: -139.563
Base-Backbone interact. energy: -0.001
local terms energy: -124.781983
where:
bonds (distance) C4'-P energy: -15.665
bonds (distance) P-C4' energy: -16.773
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -40.096
Dist. restrs. and SS energy: 0.305 (S_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: 410
Temperature: 0.900000
Total energy: -591.769275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.769275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.228065 (E_RNA)
where:
Base-Base interactions energy: -418.918
where: short stacking energy: -166.561
Base-Backbone interact. energy: -0.000
local terms energy: -173.309591
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -34.540
flat angles C4'-P-C4' energy: -35.486
flat angles P-C4'-P energy: -26.816
tors. eta vs tors. theta energy: -49.446
Dist. restrs. and SS energy: 0.459 (S_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: 410
Temperature: 0.950000
Total energy: -578.810423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.810423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.253720 (E_RNA)
where:
Base-Base interactions energy: -417.157
where: short stacking energy: -159.953
Base-Backbone interact. energy: -0.002
local terms energy: -162.504672
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -33.119
flat angles C4'-P-C4' energy: -31.043
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -47.298
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -574.140413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.140413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.341547 (E_RNA)
where:
Base-Base interactions energy: -414.467
where: short stacking energy: -162.573
Base-Backbone interact. energy: -0.004
local terms energy: -160.085481
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -31.305
flat angles C4'-P-C4' energy: -34.442
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -48.551
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -556.464842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.464842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.671759 (E_RNA)
where:
Base-Base interactions energy: -408.130
where: short stacking energy: -161.113
Base-Backbone interact. energy: -0.027
local terms energy: -148.514829
where:
bonds (distance) C4'-P energy: -25.153
bonds (distance) P-C4' energy: -25.207
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -22.558
tors. eta vs tors. theta energy: -44.065
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: 5, replica: 8
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -566.891673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.891673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.301724 (E_RNA)
where:
Base-Base interactions energy: -415.570
where: short stacking energy: -162.392
Base-Backbone interact. energy: -0.043
local terms energy: -151.689520
where:
bonds (distance) C4'-P energy: -24.380
bonds (distance) P-C4' energy: -22.901
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -26.031
tors. eta vs tors. theta energy: -46.365
Dist. restrs. and SS energy: 0.410 (S_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: 410
Temperature: 1.150000
Total energy: -564.178033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.178033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.500324 (E_RNA)
where:
Base-Base interactions energy: -405.299
where: short stacking energy: -161.483
Base-Backbone interact. energy: -0.004
local terms energy: -159.197334
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -34.848
flat angles P-C4'-P energy: -19.987
tors. eta vs tors. theta energy: -47.930
Dist. restrs. and SS energy: 0.322 (S_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: 410
Temperature: 1.200000
Total energy: -556.259552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.259552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.150441 (E_RNA)
where:
Base-Base interactions energy: -401.572
where: short stacking energy: -160.426
Base-Backbone interact. energy: -0.002
local terms energy: -155.576447
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -25.999
flat angles C4'-P-C4' energy: -35.139
flat angles P-C4'-P energy: -20.207
tors. eta vs tors. theta energy: -49.683
Dist. restrs. and SS energy: 0.891 (S_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: 410
Temperature: 1.250000
Total energy: -544.187248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.187248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.688255 (E_RNA)
where:
Base-Base interactions energy: -392.349
where: short stacking energy: -150.692
Base-Backbone interact. energy: -0.005
local terms energy: -152.658972
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -27.741
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -48.190
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -523.785864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.785864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.938250 (E_RNA)
where:
Base-Base interactions energy: -392.859
where: short stacking energy: -155.639
Base-Backbone interact. energy: -0.010
local terms energy: -131.069405
where:
bonds (distance) C4'-P energy: -20.003
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -26.931
flat angles P-C4'-P energy: -16.726
tors. eta vs tors. theta energy: -41.111
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -526.666871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.666871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.085418 (E_RNA)
where:
Base-Base interactions energy: -388.875
where: short stacking energy: -149.359
Base-Backbone interact. energy: -0.004
local terms energy: -138.206750
where:
bonds (distance) C4'-P energy: -18.509
bonds (distance) P-C4' energy: -24.753
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -15.259
tors. eta vs tors. theta energy: -47.639
Dist. restrs. and SS energy: 0.419 (S_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: 411
Temperature: 0.900000
Total energy: -591.818941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.818941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.050746 (E_RNA)
where:
Base-Base interactions energy: -427.134
where: short stacking energy: -168.029
Base-Backbone interact. energy: -0.000
local terms energy: -164.916151
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -32.907
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -48.946
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -577.940093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.940093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.071078 (E_RNA)
where:
Base-Base interactions energy: -423.361
where: short stacking energy: -168.935
Base-Backbone interact. energy: -0.012
local terms energy: -154.973148
where:
bonds (distance) C4'-P energy: -26.710
bonds (distance) P-C4' energy: -24.149
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -50.824
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -584.967947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.967947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.168421 (E_RNA)
where:
Base-Base interactions energy: -429.930
where: short stacking energy: -170.295
Base-Backbone interact. energy: -0.290
local terms energy: -155.906775
where:
bonds (distance) C4'-P energy: -23.558
bonds (distance) P-C4' energy: -24.264
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -25.407
tors. eta vs tors. theta energy: -50.144
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -576.743425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.743425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.840934 (E_RNA)
where:
Base-Base interactions energy: -419.928
where: short stacking energy: -164.309
Base-Backbone interact. energy: -0.239
local terms energy: -156.760247
where:
bonds (distance) C4'-P energy: -32.644
bonds (distance) P-C4' energy: -27.447
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -17.123
tors. eta vs tors. theta energy: -48.200
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -562.327988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.327988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.472719 (E_RNA)
where:
Base-Base interactions energy: -413.625
where: short stacking energy: -158.540
Base-Backbone interact. energy: -0.021
local terms energy: -150.192970
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -27.383
flat angles P-C4'-P energy: -16.496
tors. eta vs tors. theta energy: -47.929
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -546.984679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.984679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.282610 (E_RNA)
where:
Base-Base interactions energy: -401.972
where: short stacking energy: -157.444
Base-Backbone interact. energy: -0.042
local terms energy: -145.268178
where:
bonds (distance) C4'-P energy: -24.824
bonds (distance) P-C4' energy: -25.863
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -16.314
tors. eta vs tors. theta energy: -46.655
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -546.708483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.708483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.959204 (E_RNA)
where:
Base-Base interactions energy: -399.975
where: short stacking energy: -154.735
Base-Backbone interact. energy: -0.009
local terms energy: -146.974763
where:
bonds (distance) C4'-P energy: -22.012
bonds (distance) P-C4' energy: -31.601
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -44.092
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -534.583495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.583495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.483863 (E_RNA)
where:
Base-Base interactions energy: -396.212
where: short stacking energy: -152.622
Base-Backbone interact. energy: -0.169
local terms energy: -139.123933
where:
bonds (distance) C4'-P energy: -25.930
bonds (distance) P-C4' energy: -12.791
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -21.883
tors. eta vs tors. theta energy: -48.367
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -531.654457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.654457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.165994 (E_RNA)
where:
Base-Base interactions energy: -388.912
where: short stacking energy: -151.476
Base-Backbone interact. energy: -0.003
local terms energy: -144.953184
where:
bonds (distance) C4'-P energy: -25.154
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -42.362
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -521.593033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.593033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.971166 (E_RNA)
where:
Base-Base interactions energy: -384.338
where: short stacking energy: -148.880
Base-Backbone interact. energy: -0.006
local terms energy: -137.627088
where:
bonds (distance) C4'-P energy: -19.209
bonds (distance) P-C4' energy: -25.603
flat angles C4'-P-C4' energy: -29.940
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -43.243
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -588.129407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.129407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.254610 (E_RNA)
where:
Base-Base interactions energy: -431.795
where: short stacking energy: -170.716
Base-Backbone interact. energy: -0.001
local terms energy: -156.458392
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -28.787
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -47.295
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -583.914219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.914219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.079124 (E_RNA)
where:
Base-Base interactions energy: -422.397
where: short stacking energy: -174.894
Base-Backbone interact. energy: -0.001
local terms energy: -161.681828
where:
bonds (distance) C4'-P energy: -24.267
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -34.858
flat angles P-C4'-P energy: -25.635
tors. eta vs tors. theta energy: -48.560
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: 3, replica: 3
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -570.808529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.808529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.878834 (E_RNA)
where:
Base-Base interactions energy: -411.829
where: short stacking energy: -153.149
Base-Backbone interact. energy: -0.165
local terms energy: -158.885496
where:
bonds (distance) C4'-P energy: -30.191
bonds (distance) P-C4' energy: -31.498
flat angles C4'-P-C4' energy: -23.589
flat angles P-C4'-P energy: -25.338
tors. eta vs tors. theta energy: -48.269
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -569.997245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.997245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.283037 (E_RNA)
where:
Base-Base interactions energy: -419.749
where: short stacking energy: -165.984
Base-Backbone interact. energy: -0.001
local terms energy: -150.533370
where:
bonds (distance) C4'-P energy: -21.135
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -35.026
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -47.145
Dist. restrs. and SS energy: 0.286 (S_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: 412
Temperature: 1.100000
Total energy: -564.418293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.418293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.589226 (E_RNA)
where:
Base-Base interactions energy: -413.687
where: short stacking energy: -159.630
Base-Backbone interact. energy: -0.009
local terms energy: -150.893486
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -30.652
flat angles C4'-P-C4' energy: -31.459
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -44.618
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -556.186923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.186923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.298970 (E_RNA)
where:
Base-Base interactions energy: -407.215
where: short stacking energy: -158.737
Base-Backbone interact. energy: -0.002
local terms energy: -149.082379
where:
bonds (distance) C4'-P energy: -25.278
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -19.907
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -538.594160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.594160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.858659 (E_RNA)
where:
Base-Base interactions energy: -404.966
where: short stacking energy: -152.797
Base-Backbone interact. energy: -0.334
local terms energy: -133.558346
where:
bonds (distance) C4'-P energy: -15.991
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -18.537
tors. eta vs tors. theta energy: -43.761
Dist. restrs. and SS energy: 0.264 (S_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: 412
Temperature: 1.250000
Total energy: -535.686127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.686127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.320841 (E_RNA)
where:
Base-Base interactions energy: -404.539
where: short stacking energy: -162.893
Base-Backbone interact. energy: -0.009
local terms energy: -135.390892
where:
bonds (distance) C4'-P energy: -18.690
bonds (distance) P-C4' energy: -13.093
flat angles C4'-P-C4' energy: -33.595
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -48.366
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.618 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -534.317547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.317547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.448861 (E_RNA)
where:
Base-Base interactions energy: -396.408
where: short stacking energy: -145.050
Base-Backbone interact. energy: -0.102
local terms energy: -137.938599
where:
bonds (distance) C4'-P energy: -30.114
bonds (distance) P-C4' energy: -23.837
flat angles C4'-P-C4' energy: -25.434
flat angles P-C4'-P energy: -19.764
tors. eta vs tors. theta energy: -38.790
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -514.195371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.195371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.664451 (E_RNA)
where:
Base-Base interactions energy: -376.749
where: short stacking energy: -144.390
Base-Backbone interact. energy: -0.028
local terms energy: -137.887085
where:
bonds (distance) C4'-P energy: -25.823
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -26.712
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -44.829
Dist. restrs. and SS energy: 0.469 (S_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: 413
Temperature: 0.900000
Total energy: -583.259083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.259083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.517202 (E_RNA)
where:
Base-Base interactions energy: -419.749
where: short stacking energy: -166.722
Base-Backbone interact. energy: -0.001
local terms energy: -163.767541
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -36.284
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -46.177
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -579.086786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.086786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.214416 (E_RNA)
where:
Base-Base interactions energy: -421.510
where: short stacking energy: -164.583
Base-Backbone interact. energy: -0.005
local terms energy: -157.699847
where:
bonds (distance) C4'-P energy: -31.302
bonds (distance) P-C4' energy: -24.190
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -43.797
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: 3, replica: 5
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -570.985410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.985410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.635315 (E_RNA)
where:
Base-Base interactions energy: -418.395
where: short stacking energy: -165.888
Base-Backbone interact. energy: -0.000
local terms energy: -153.239680
where:
bonds (distance) C4'-P energy: -20.513
bonds (distance) P-C4' energy: -21.219
flat angles C4'-P-C4' energy: -32.710
flat angles P-C4'-P energy: -28.663
tors. eta vs tors. theta energy: -50.135
Dist. restrs. and SS energy: 0.650 (S_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: 413
Temperature: 1.050000
Total energy: -562.823766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.823766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.329619 (E_RNA)
where:
Base-Base interactions energy: -414.807
where: short stacking energy: -160.830
Base-Backbone interact. energy: -0.053
local terms energy: -148.469530
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -29.310
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -45.181
Dist. restrs. and SS energy: 0.506 (S_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: 413
Temperature: 1.100000
Total energy: -551.281430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.281430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.500450 (E_RNA)
where:
Base-Base interactions energy: -396.789
where: short stacking energy: -154.564
Base-Backbone interact. energy: -0.004
local terms energy: -154.706790
where:
bonds (distance) C4'-P energy: -28.406
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -15.513
tors. eta vs tors. theta energy: -46.768
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -548.780931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.780931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.020938 (E_RNA)
where:
Base-Base interactions energy: -400.475
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.126
local terms energy: -148.419367
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -44.048
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -540.017899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.017899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.324811 (E_RNA)
where:
Base-Base interactions energy: -401.896
where: short stacking energy: -159.360
Base-Backbone interact. energy: -0.069
local terms energy: -138.359738
where:
bonds (distance) C4'-P energy: -21.689
bonds (distance) P-C4' energy: -27.520
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -16.449
tors. eta vs tors. theta energy: -44.317
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -527.691688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.691688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.477850 (E_RNA)
where:
Base-Base interactions energy: -395.588
where: short stacking energy: -155.098
Base-Backbone interact. energy: -0.502
local terms energy: -135.906445
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -17.294
flat angles C4'-P-C4' energy: -28.907
flat angles P-C4'-P energy: -18.522
tors. eta vs tors. theta energy: -43.865
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.518 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -521.206064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.206064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.421033 (E_RNA)
where:
Base-Base interactions energy: -379.958
where: short stacking energy: -144.643
Base-Backbone interact. energy: -0.297
local terms energy: -141.165792
where:
bonds (distance) C4'-P energy: -24.572
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -23.223
flat angles P-C4'-P energy: -24.862
tors. eta vs tors. theta energy: -43.196
Dist. restrs. and SS energy: 0.215 (S_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: 413
Temperature: 1.350000
Total energy: -521.796887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.796887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.356126 (E_RNA)
where:
Base-Base interactions energy: -388.863
where: short stacking energy: -145.565
Base-Backbone interact. energy: -0.093
local terms energy: -133.399372
where:
bonds (distance) C4'-P energy: -23.231
bonds (distance) P-C4' energy: -19.578
flat angles C4'-P-C4' energy: -31.383
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -39.528
Dist. restrs. and SS energy: 0.559 (S_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: 414
Temperature: 0.900000
Total energy: -588.352241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.352241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.477972 (E_RNA)
where:
Base-Base interactions energy: -419.023
where: short stacking energy: -165.614
Base-Backbone interact. energy: -0.006
local terms energy: -169.449125
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -31.222
flat angles C4'-P-C4' energy: -36.212
flat angles P-C4'-P energy: -28.938
tors. eta vs tors. theta energy: -46.705
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: 2, replica: 2
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -578.567704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.567704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.489060 (E_RNA)
where:
Base-Base interactions energy: -414.868
where: short stacking energy: -162.409
Base-Backbone interact. energy: -0.062
local terms energy: -164.558958
where:
bonds (distance) C4'-P energy: -31.529
bonds (distance) P-C4' energy: -28.996
flat angles C4'-P-C4' energy: -34.144
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 0.921 (S_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: 414
Temperature: 1.000000
Total energy: -580.412583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.412583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.097264 (E_RNA)
where:
Base-Base interactions energy: -424.619
where: short stacking energy: -166.377
Base-Backbone interact. energy: -0.127
local terms energy: -156.351943
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -33.096
flat angles P-C4'-P energy: -20.665
tors. eta vs tors. theta energy: -48.690
Dist. restrs. and SS energy: 0.685 (S_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: 414
Temperature: 1.050000
Total energy: -572.207934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.207934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.372893 (E_RNA)
where:
Base-Base interactions energy: -424.132
where: short stacking energy: -166.147
Base-Backbone interact. energy: -0.000
local terms energy: -148.240129
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -18.578
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -49.262
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: 5, replica: 8
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -566.960480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.960480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.320844 (E_RNA)
where:
Base-Base interactions energy: -407.913
where: short stacking energy: -160.759
Base-Backbone interact. energy: -0.290
local terms energy: -159.117685
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -34.177
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -46.888
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -543.352076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.352076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.664233 (E_RNA)
where:
Base-Base interactions energy: -393.907
where: short stacking energy: -148.352
Base-Backbone interact. energy: -0.141
local terms energy: -149.617099
where:
bonds (distance) C4'-P energy: -21.080
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -30.691
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -46.082
Dist. restrs. and SS energy: 0.312 (S_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: 414
Temperature: 1.200000
Total energy: -531.989023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.989023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.052976 (E_RNA)
where:
Base-Base interactions energy: -397.732
where: short stacking energy: -152.794
Base-Backbone interact. energy: 0.563
local terms energy: -135.460057
where:
bonds (distance) C4'-P energy: -19.581
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -15.367
tors. eta vs tors. theta energy: -43.522
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -541.091344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.091344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.607980 (E_RNA)
where:
Base-Base interactions energy: -409.253
where: short stacking energy: -157.918
Base-Backbone interact. energy: -0.001
local terms energy: -132.354280
where:
bonds (distance) C4'-P energy: -21.337
bonds (distance) P-C4' energy: -14.249
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -47.147
Dist. restrs. and SS energy: 0.517 (S_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: 414
Temperature: 1.300000
Total energy: -522.176874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.176874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.539678 (E_RNA)
where:
Base-Base interactions energy: -391.351
where: short stacking energy: -149.365
Base-Backbone interact. energy: -0.094
local terms energy: -131.094157
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -24.610
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -44.399
Dist. restrs. and SS energy: 0.363 (S_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: 414
Temperature: 1.350000
Total energy: -517.501922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.501922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.870497 (E_RNA)
where:
Base-Base interactions energy: -378.144
where: short stacking energy: -141.561
Base-Backbone interact. energy: 1.735
local terms energy: -141.461482
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -27.560
flat angles C4'-P-C4' energy: -28.921
flat angles P-C4'-P energy: -16.766
tors. eta vs tors. theta energy: -43.507
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -581.126744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.126744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.197780 (E_RNA)
where:
Base-Base interactions energy: -426.091
where: short stacking energy: -170.336
Base-Backbone interact. energy: -0.001
local terms energy: -155.105990
where:
bonds (distance) C4'-P energy: -22.787
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -46.311
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -575.007314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.007314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.274590 (E_RNA)
where:
Base-Base interactions energy: -417.830
where: short stacking energy: -162.355
Base-Backbone interact. energy: -0.002
local terms energy: -157.442536
where:
bonds (distance) C4'-P energy: -23.877
bonds (distance) P-C4' energy: -30.736
flat angles C4'-P-C4' energy: -32.918
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -47.839
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -577.944556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.944556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.434323 (E_RNA)
where:
Base-Base interactions energy: -413.787
where: short stacking energy: -166.570
Base-Backbone interact. energy: -0.003
local terms energy: -164.644518
where:
bonds (distance) C4'-P energy: -33.828
bonds (distance) P-C4' energy: -28.362
flat angles C4'-P-C4' energy: -29.247
flat angles P-C4'-P energy: -26.436
tors. eta vs tors. theta energy: -46.771
Dist. restrs. and SS energy: 0.490 (S_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: 415
Temperature: 1.050000
Total energy: -576.685019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.685019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.908693 (E_RNA)
where:
Base-Base interactions energy: -417.991
where: short stacking energy: -164.757
Base-Backbone interact. energy: -0.002
local terms energy: -158.916513
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -30.977
flat angles P-C4'-P energy: -22.453
tors. eta vs tors. theta energy: -46.963
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -559.497058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.497058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.757864 (E_RNA)
where:
Base-Base interactions energy: -408.970
where: short stacking energy: -162.415
Base-Backbone interact. energy: -0.032
local terms energy: -150.755969
where:
bonds (distance) C4'-P energy: -18.249
bonds (distance) P-C4' energy: -31.285
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -48.249
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -547.977316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.977316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.515983 (E_RNA)
where:
Base-Base interactions energy: -394.580
where: short stacking energy: -156.213
Base-Backbone interact. energy: -0.049
local terms energy: -153.887021
where:
bonds (distance) C4'-P energy: -27.052
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -45.098
Dist. restrs. and SS energy: 0.539 (S_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: 415
Temperature: 1.200000
Total energy: -522.532206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.532206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.728336 (E_RNA)
where:
Base-Base interactions energy: -385.518
where: short stacking energy: -145.364
Base-Backbone interact. energy: -0.341
local terms energy: -136.869494
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -17.060
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -42.026
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -534.879577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.879577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.164331 (E_RNA)
where:
Base-Base interactions energy: -394.324
where: short stacking energy: -150.301
Base-Backbone interact. energy: -0.003
local terms energy: -140.838131
where:
bonds (distance) C4'-P energy: -22.265
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -28.848
flat angles P-C4'-P energy: -18.775
tors. eta vs tors. theta energy: -45.503
Dist. restrs. and SS energy: 0.285 (S_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: 415
Temperature: 1.300000
Total energy: -527.997792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.997792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.384601 (E_RNA)
where:
Base-Base interactions energy: -389.158
where: short stacking energy: -152.823
Base-Backbone interact. energy: -0.001
local terms energy: -139.226189
where:
bonds (distance) C4'-P energy: -20.301
bonds (distance) P-C4' energy: -24.531
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -44.566
Dist. restrs. and SS energy: 0.387 (S_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: 415
Temperature: 1.350000
Total energy: -521.588802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.588802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.968410 (E_RNA)
where:
Base-Base interactions energy: -392.663
where: short stacking energy: -142.139
Base-Backbone interact. energy: -0.349
local terms energy: -128.957021
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -13.108
flat angles C4'-P-C4' energy: -28.674
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: -43.802
Dist. restrs. and SS energy: 0.380 (S_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: 416
Temperature: 0.900000
Total energy: -588.062681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.062681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.282774 (E_RNA)
where:
Base-Base interactions energy: -431.554
where: short stacking energy: -170.552
Base-Backbone interact. energy: -0.048
local terms energy: -156.680393
where:
bonds (distance) C4'-P energy: -25.969
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -25.395
tors. eta vs tors. theta energy: -48.312
Dist. restrs. and SS energy: 0.220 (S_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: 416
Temperature: 0.950000
Total energy: -578.087891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.087891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.421268 (E_RNA)
where:
Base-Base interactions energy: -418.224
where: short stacking energy: -159.921
Base-Backbone interact. energy: -0.651
local terms energy: -160.608435
where:
bonds (distance) C4'-P energy: -28.170
bonds (distance) P-C4' energy: -26.860
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -49.355
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -573.835042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.835042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.218820 (E_RNA)
where:
Base-Base interactions energy: -415.033
where: short stacking energy: -161.532
Base-Backbone interact. energy: -0.000
local terms energy: -159.185170
where:
bonds (distance) C4'-P energy: -21.522
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -34.557
flat angles P-C4'-P energy: -25.396
tors. eta vs tors. theta energy: -48.590
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -567.376161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.376161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.796527 (E_RNA)
where:
Base-Base interactions energy: -420.113
where: short stacking energy: -165.553
Base-Backbone interact. energy: -0.009
local terms energy: -149.246324
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -26.575
flat angles P-C4'-P energy: -20.593
tors. eta vs tors. theta energy: -48.302
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -555.504116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.504116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.813012 (E_RNA)
where:
Base-Base interactions energy: -405.397
where: short stacking energy: -147.470
Base-Backbone interact. energy: -0.749
local terms energy: -149.666514
where:
bonds (distance) C4'-P energy: -24.037
bonds (distance) P-C4' energy: -26.706
flat angles C4'-P-C4' energy: -30.589
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -44.716
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: 6, replica: 10
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -550.401026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.401026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.985549 (E_RNA)
where:
Base-Base interactions energy: -410.041
where: short stacking energy: -161.388
Base-Backbone interact. energy: -0.280
local terms energy: -140.665262
where:
bonds (distance) C4'-P energy: -19.056
bonds (distance) P-C4' energy: -23.639
flat angles C4'-P-C4' energy: -27.492
flat angles P-C4'-P energy: -22.781
tors. eta vs tors. theta energy: -47.698
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -548.127689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.127689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.398709 (E_RNA)
where:
Base-Base interactions energy: -404.476
where: short stacking energy: -158.497
Base-Backbone interact. energy: -0.002
local terms energy: -143.920765
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -32.293
flat angles P-C4'-P energy: -15.556
tors. eta vs tors. theta energy: -45.891
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: 8, replica: 6
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -518.023758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.023758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.338568 (E_RNA)
where:
Base-Base interactions energy: -390.544
where: short stacking energy: -146.907
Base-Backbone interact. energy: -0.080
local terms energy: -128.623492
where:
bonds (distance) C4'-P energy: -20.624
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -23.384
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -42.406
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -531.929087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.929087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.260835 (E_RNA)
where:
Base-Base interactions energy: -390.058
where: short stacking energy: -152.953
Base-Backbone interact. energy: -0.409
local terms energy: -141.793500
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -20.845
tors. eta vs tors. theta energy: -40.713
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: 10, replica: 9
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -505.949919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.949919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.225403 (E_RNA)
where:
Base-Base interactions energy: -378.296
where: short stacking energy: -141.264
Base-Backbone interact. energy: 1.332
local terms energy: -129.261517
where:
bonds (distance) C4'-P energy: -21.493
bonds (distance) P-C4' energy: -21.812
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -40.559
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: 1, replica: 3
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -582.471100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.471100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.736839 (E_RNA)
where:
Base-Base interactions energy: -416.865
where: short stacking energy: -164.434
Base-Backbone interact. energy: -0.400
local terms energy: -165.472436
where:
bonds (distance) C4'-P energy: -31.786
bonds (distance) P-C4' energy: -32.411
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -24.345
tors. eta vs tors. theta energy: -46.498
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: 8
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -577.740954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.740954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.890828 (E_RNA)
where:
Base-Base interactions energy: -419.647
where: short stacking energy: -168.439
Base-Backbone interact. energy: -0.002
local terms energy: -158.241994
where:
bonds (distance) C4'-P energy: -24.172
bonds (distance) P-C4' energy: -26.220
flat angles C4'-P-C4' energy: -34.087
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -48.161
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -571.878818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.878818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.201934 (E_RNA)
where:
Base-Base interactions energy: -414.925
where: short stacking energy: -157.142
Base-Backbone interact. energy: 0.218
local terms energy: -157.495386
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -27.184
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -26.466
tors. eta vs tors. theta energy: -45.192
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -571.197287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.197287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.427024 (E_RNA)
where:
Base-Base interactions energy: -414.401
where: short stacking energy: -166.264
Base-Backbone interact. energy: -0.001
local terms energy: -157.025824
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -49.197
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: 5, replica: 7
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -571.350768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.350768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.569782 (E_RNA)
where:
Base-Base interactions energy: -413.255
where: short stacking energy: -161.449
Base-Backbone interact. energy: -0.121
local terms energy: -158.395087
where:
bonds (distance) C4'-P energy: -28.064
bonds (distance) P-C4' energy: -29.246
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -21.919
tors. eta vs tors. theta energy: -48.959
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -544.071960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.071960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.282172 (E_RNA)
where:
Base-Base interactions energy: -403.198
where: short stacking energy: -159.251
Base-Backbone interact. energy: 0.748
local terms energy: -141.832259
where:
bonds (distance) C4'-P energy: -28.690
bonds (distance) P-C4' energy: -15.521
flat angles C4'-P-C4' energy: -35.311
flat angles P-C4'-P energy: -18.042
tors. eta vs tors. theta energy: -44.269
Dist. restrs. and SS energy: 0.210 (S_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: 417
Temperature: 1.200000
Total energy: -543.064965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.064965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.545444 (E_RNA)
where:
Base-Base interactions energy: -395.403
where: short stacking energy: -148.583
Base-Backbone interact. energy: -0.789
local terms energy: -147.354057
where:
bonds (distance) C4'-P energy: -22.069
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -30.702
flat angles P-C4'-P energy: -21.766
tors. eta vs tors. theta energy: -44.570
Dist. restrs. and SS energy: 0.480 (S_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: 417
Temperature: 1.250000
Total energy: -539.052565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.052565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.557339 (E_RNA)
where:
Base-Base interactions energy: -390.022
where: short stacking energy: -152.561
Base-Backbone interact. energy: 0.271
local terms energy: -149.806605
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -24.776
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -40.452
Dist. restrs. and SS energy: 0.505 (S_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: 417
Temperature: 1.300000
Total energy: -516.339761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.339761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.799391 (E_RNA)
where:
Base-Base interactions energy: -389.516
where: short stacking energy: -152.722
Base-Backbone interact. energy: -0.012
local terms energy: -128.099578
where:
bonds (distance) C4'-P energy: -11.136
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -27.234
flat angles P-C4'-P energy: -20.237
tors. eta vs tors. theta energy: -44.450
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -523.792097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.792097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.250503 (E_RNA)
where:
Base-Base interactions energy: -380.498
where: short stacking energy: -151.117
Base-Backbone interact. energy: -0.004
local terms energy: -143.749064
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -26.197
flat angles P-C4'-P energy: -20.915
tors. eta vs tors. theta energy: -42.124
Dist. restrs. and SS energy: 0.458 (S_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: 418
Temperature: 0.900000
Total energy: -582.463499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.463499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.610847 (E_RNA)
where:
Base-Base interactions energy: -415.508
where: short stacking energy: -160.223
Base-Backbone interact. energy: -0.003
local terms energy: -167.350575
where:
bonds (distance) C4'-P energy: -29.903
bonds (distance) P-C4' energy: -28.914
flat angles C4'-P-C4' energy: -34.529
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -48.923
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -575.493731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.493731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.744707 (E_RNA)
where:
Base-Base interactions energy: -415.541
where: short stacking energy: -162.442
Base-Backbone interact. energy: -0.010
local terms energy: -160.529801
where:
bonds (distance) C4'-P energy: -32.916
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -46.588
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -572.532865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.532865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.831120 (E_RNA)
where:
Base-Base interactions energy: -409.009
where: short stacking energy: -164.621
Base-Backbone interact. energy: -0.205
local terms energy: -163.617555
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -28.338
flat angles C4'-P-C4' energy: -36.205
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -48.557
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -568.621365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.621365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.083715 (E_RNA)
where:
Base-Base interactions energy: -409.801
where: short stacking energy: -160.775
Base-Backbone interact. energy: -0.007
local terms energy: -160.140415
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -25.628
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -564.141294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.141294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.655015 (E_RNA)
where:
Base-Base interactions energy: -405.555
where: short stacking energy: -165.401
Base-Backbone interact. energy: -0.604
local terms energy: -158.496418
where:
bonds (distance) C4'-P energy: -27.834
bonds (distance) P-C4' energy: -31.277
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -48.445
Dist. restrs. and SS energy: 0.514 (S_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: 418
Temperature: 1.150000
Total energy: -553.009149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.009149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.096913 (E_RNA)
where:
Base-Base interactions energy: -399.976
where: short stacking energy: -155.348
Base-Backbone interact. energy: -0.000
local terms energy: -153.954270
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -48.408
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -527.172610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.172610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.413158 (E_RNA)
where:
Base-Base interactions energy: -380.863
where: short stacking energy: -155.543
Base-Backbone interact. energy: -0.044
local terms energy: -146.505552
where:
bonds (distance) C4'-P energy: -23.726
bonds (distance) P-C4' energy: -28.624
flat angles C4'-P-C4' energy: -31.009
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -41.818
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: 1
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -535.120151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.120151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.616818 (E_RNA)
where:
Base-Base interactions energy: -400.414
where: short stacking energy: -156.330
Base-Backbone interact. energy: -0.001
local terms energy: -135.202025
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -24.632
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -43.413
Dist. restrs. and SS energy: 0.497 (S_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: 418
Temperature: 1.300000
Total energy: -521.744567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.744567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.048079 (E_RNA)
where:
Base-Base interactions energy: -388.346
where: short stacking energy: -146.747
Base-Backbone interact. energy: -0.019
local terms energy: -133.682476
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -24.293
flat angles C4'-P-C4' energy: -20.815
flat angles P-C4'-P energy: -17.008
tors. eta vs tors. theta energy: -43.725
Dist. restrs. and SS energy: 0.304 (S_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: 418
Temperature: 1.350000
Total energy: -522.536065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.536065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.940944 (E_RNA)
where:
Base-Base interactions energy: -390.021
where: short stacking energy: -153.763
Base-Backbone interact. energy: 1.435
local terms energy: -135.134094
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -25.740
flat angles P-C4'-P energy: -16.595
tors. eta vs tors. theta energy: -47.713
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -582.909177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.909177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.317307 (E_RNA)
where:
Base-Base interactions energy: -420.187
where: short stacking energy: -159.437
Base-Backbone interact. energy: -0.010
local terms energy: -163.119666
where:
bonds (distance) C4'-P energy: -24.906
bonds (distance) P-C4' energy: -31.684
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -27.322
tors. eta vs tors. theta energy: -48.020
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -571.536244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.536244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.833033 (E_RNA)
where:
Base-Base interactions energy: -418.312
where: short stacking energy: -164.435
Base-Backbone interact. energy: -0.093
local terms energy: -153.770779
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -26.175
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -587.689941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.689941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.810684 (E_RNA)
where:
Base-Base interactions energy: -421.072
where: short stacking energy: -162.297
Base-Backbone interact. energy: -0.158
local terms energy: -166.580702
where:
bonds (distance) C4'-P energy: -31.264
bonds (distance) P-C4' energy: -29.876
flat angles C4'-P-C4' energy: -29.801
flat angles P-C4'-P energy: -25.033
tors. eta vs tors. theta energy: -50.607
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -561.318905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.318905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.576841 (E_RNA)
where:
Base-Base interactions energy: -408.287
where: short stacking energy: -160.256
Base-Backbone interact. energy: -0.042
local terms energy: -153.247803
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -26.755
flat angles C4'-P-C4' energy: -32.173
flat angles P-C4'-P energy: -21.943
tors. eta vs tors. theta energy: -43.628
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -567.897807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.897807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.935190 (E_RNA)
where:
Base-Base interactions energy: -415.032
where: short stacking energy: -163.353
Base-Backbone interact. energy: -0.040
local terms energy: -152.874674
where:
bonds (distance) C4'-P energy: -24.722
bonds (distance) P-C4' energy: -22.767
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -50.506
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -551.894235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.894235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.917920 (E_RNA)
where:
Base-Base interactions energy: -408.007
where: short stacking energy: -161.617
Base-Backbone interact. energy: -0.003
local terms energy: -143.907476
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -26.918
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -15.223
tors. eta vs tors. theta energy: -44.751
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -540.745146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.745146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.905019 (E_RNA)
where:
Base-Base interactions energy: -394.962
where: short stacking energy: -154.514
Base-Backbone interact. energy: -0.378
local terms energy: -145.565195
where:
bonds (distance) C4'-P energy: -24.810
bonds (distance) P-C4' energy: -23.529
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -45.822
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: 8, replica: 9
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -520.840546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.840546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.489421 (E_RNA)
where:
Base-Base interactions energy: -398.554
where: short stacking energy: -152.815
Base-Backbone interact. energy: -0.021
local terms energy: -123.577807
where:
bonds (distance) C4'-P energy: -13.413
bonds (distance) P-C4' energy: -15.822
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -542.881708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.881708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.497342 (E_RNA)
where:
Base-Base interactions energy: -391.949
where: short stacking energy: -150.122
Base-Backbone interact. energy: -0.013
local terms energy: -151.536045
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -30.691
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -46.509
Dist. restrs. and SS energy: 0.616 (S_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: 419
Temperature: 1.350000
Total energy: -501.531942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.531942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.163192 (E_RNA)
where:
Base-Base interactions energy: -373.320
where: short stacking energy: -136.126
Base-Backbone interact. energy: -0.018
local terms energy: -128.825535
where:
bonds (distance) C4'-P energy: -23.437
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -26.871
flat angles P-C4'-P energy: -10.246
tors. eta vs tors. theta energy: -42.426
Dist. restrs. and SS energy: 0.631 (S_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: 420
Temperature: 0.900000
Total energy: -582.895093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.895093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.144128 (E_RNA)
where:
Base-Base interactions energy: -424.210
where: short stacking energy: -168.998
Base-Backbone interact. energy: -0.001
local terms energy: -158.933308
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -48.166
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -588.169188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.169188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.362068 (E_RNA)
where:
Base-Base interactions energy: -417.689
where: short stacking energy: -164.938
Base-Backbone interact. energy: -0.002
local terms energy: -170.671301
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -30.551
flat angles C4'-P-C4' energy: -38.113
flat angles P-C4'-P energy: -26.877
tors. eta vs tors. theta energy: -49.203
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: 3, replica: 10
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -571.785992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.785992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.034522 (E_RNA)
where:
Base-Base interactions energy: -410.564
where: short stacking energy: -163.563
Base-Backbone interact. energy: -0.042
local terms energy: -161.428409
where:
bonds (distance) C4'-P energy: -30.628
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -47.187
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -580.544710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.544710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.410132 (E_RNA)
where:
Base-Base interactions energy: -423.026
where: short stacking energy: -164.491
Base-Backbone interact. energy: -0.004
local terms energy: -158.380045
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -48.281
Dist. restrs. and SS energy: 0.865 (S_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: 420
Temperature: 1.100000
Total energy: -550.574461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.574461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.279040 (E_RNA)
where:
Base-Base interactions energy: -403.053
where: short stacking energy: -160.446
Base-Backbone interact. energy: 0.531
local terms energy: -149.979457
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -43.342
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -569.174680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.174680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.337958 (E_RNA)
where:
Base-Base interactions energy: -417.482
where: short stacking energy: -163.514
Base-Backbone interact. energy: -0.003
local terms energy: -151.852834
where:
bonds (distance) C4'-P energy: -24.888
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -20.459
tors. eta vs tors. theta energy: -46.584
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -536.339572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.339572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.565505 (E_RNA)
where:
Base-Base interactions energy: -396.099
where: short stacking energy: -155.563
Base-Backbone interact. energy: -0.001
local terms energy: -140.579443
where:
bonds (distance) C4'-P energy: -20.024
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -20.518
tors. eta vs tors. theta energy: -46.344
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -524.965797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.965797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.267789 (E_RNA)
where:
Base-Base interactions energy: -394.342
where: short stacking energy: -151.896
Base-Backbone interact. energy: -0.013
local terms energy: -130.912838
where:
bonds (distance) C4'-P energy: -19.692
bonds (distance) P-C4' energy: -22.519
flat angles C4'-P-C4' energy: -24.784
flat angles P-C4'-P energy: -17.189
tors. eta vs tors. theta energy: -46.729
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -523.160496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.160496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.383768 (E_RNA)
where:
Base-Base interactions energy: -387.311
where: short stacking energy: -147.784
Base-Backbone interact. energy: -0.021
local terms energy: -136.051978
where:
bonds (distance) C4'-P energy: -12.658
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -20.294
tors. eta vs tors. theta energy: -45.111
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: 10, replica: 1
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -525.499004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.499004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.736653 (E_RNA)
where:
Base-Base interactions energy: -382.081
where: short stacking energy: -144.397
Base-Backbone interact. energy: -0.004
local terms energy: -143.652126
where:
bonds (distance) C4'-P energy: -24.000
bonds (distance) P-C4' energy: -26.006
flat angles C4'-P-C4' energy: -29.176
flat angles P-C4'-P energy: -23.262
tors. eta vs tors. theta energy: -41.208
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -578.766300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.766300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.143569 (E_RNA)
where:
Base-Base interactions energy: -418.732
where: short stacking energy: -160.133
Base-Backbone interact. energy: -0.147
local terms energy: -160.515457
where:
bonds (distance) C4'-P energy: -25.418
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -47.440
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -585.720677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.720677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.803595 (E_RNA)
where:
Base-Base interactions energy: -426.200
where: short stacking energy: -165.680
Base-Backbone interact. energy: -0.447
local terms energy: -159.156197
where:
bonds (distance) C4'-P energy: -27.472
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -47.561
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: 3, replica: 3
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -562.740112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.740112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.133596 (E_RNA)
where:
Base-Base interactions energy: -410.410
where: short stacking energy: -156.396
Base-Backbone interact. energy: -0.213
local terms energy: -152.510045
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -25.030
flat angles C4'-P-C4' energy: -28.668
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -47.294
Dist. restrs. and SS energy: 0.393 (S_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: 421
Temperature: 1.050000
Total energy: -561.233880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.233880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.514851 (E_RNA)
where:
Base-Base interactions energy: -411.555
where: short stacking energy: -157.563
Base-Backbone interact. energy: -0.246
local terms energy: -149.714410
where:
bonds (distance) C4'-P energy: -29.734
bonds (distance) P-C4' energy: -21.347
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -22.042
tors. eta vs tors. theta energy: -45.887
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: 5, replica: 7
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -553.137216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.137216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.331312 (E_RNA)
where:
Base-Base interactions energy: -408.363
where: short stacking energy: -160.123
Base-Backbone interact. energy: -0.051
local terms energy: -145.374351
where:
bonds (distance) C4'-P energy: -23.710
bonds (distance) P-C4' energy: -21.351
flat angles C4'-P-C4' energy: -35.106
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -43.641
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -561.672277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.672277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.838037 (E_RNA)
where:
Base-Base interactions energy: -408.070
where: short stacking energy: -167.876
Base-Backbone interact. energy: -0.001
local terms energy: -153.767552
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -25.129
tors. eta vs tors. theta energy: -47.856
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: 7, replica: 4
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -534.170533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.170533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.414345 (E_RNA)
where:
Base-Base interactions energy: -391.242
where: short stacking energy: -150.978
Base-Backbone interact. energy: -0.014
local terms energy: -146.001579
where:
bonds (distance) C4'-P energy: -27.195
bonds (distance) P-C4' energy: -21.146
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -45.787
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.844 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -541.671165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.671165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.907164 (E_RNA)
where:
Base-Base interactions energy: -393.405
where: short stacking energy: -151.105
Base-Backbone interact. energy: -0.152
local terms energy: -148.350196
where:
bonds (distance) C4'-P energy: -18.443
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -24.280
tors. eta vs tors. theta energy: -46.648
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -517.928006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.928006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.378576 (E_RNA)
where:
Base-Base interactions energy: -379.717
where: short stacking energy: -132.434
Base-Backbone interact. energy: -0.019
local terms energy: -138.642787
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -29.042
flat angles C4'-P-C4' energy: -24.981
flat angles P-C4'-P energy: -17.106
tors. eta vs tors. theta energy: -41.472
Dist. restrs. and SS energy: 0.451 (S_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: 421
Temperature: 1.350000
Total energy: -502.629616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.629616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.325172 (E_RNA)
where:
Base-Base interactions energy: -386.318
where: short stacking energy: -147.953
Base-Backbone interact. energy: -0.060
local terms energy: -116.947343
where:
bonds (distance) C4'-P energy: -12.824
bonds (distance) P-C4' energy: -22.110
flat angles C4'-P-C4' energy: -24.452
flat angles P-C4'-P energy: -13.217
tors. eta vs tors. theta energy: -44.344
Dist. restrs. and SS energy: 0.696 (S_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: 422
Temperature: 0.900000
Total energy: -580.944945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.944945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.119545 (E_RNA)
where:
Base-Base interactions energy: -417.223
where: short stacking energy: -161.891
Base-Backbone interact. energy: -0.000
local terms energy: -163.895922
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -48.198
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -576.564270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.564270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.664034 (E_RNA)
where:
Base-Base interactions energy: -425.368
where: short stacking energy: -168.549
Base-Backbone interact. energy: -0.001
local terms energy: -152.206252
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -28.229
flat angles C4'-P-C4' energy: -27.089
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -571.532802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.532802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.626363 (E_RNA)
where:
Base-Base interactions energy: -410.597
where: short stacking energy: -156.995
Base-Backbone interact. energy: -0.007
local terms energy: -161.532667
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -33.377
flat angles C4'-P-C4' energy: -33.059
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -47.320
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -562.712319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.712319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.842076 (E_RNA)
where:
Base-Base interactions energy: -406.800
where: short stacking energy: -163.330
Base-Backbone interact. energy: 2.436
local terms energy: -158.634963
where:
bonds (distance) C4'-P energy: -31.399
bonds (distance) P-C4' energy: -25.024
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -43.851
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -563.341936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.341936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.760591 (E_RNA)
where:
Base-Base interactions energy: -416.202
where: short stacking energy: -164.830
Base-Backbone interact. energy: -0.242
local terms energy: -147.316800
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -24.289
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -19.575
tors. eta vs tors. theta energy: -45.467
Dist. restrs. and SS energy: 0.419 (S_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: 422
Temperature: 1.150000
Total energy: -551.597830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.597830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.849368 (E_RNA)
where:
Base-Base interactions energy: -412.081
where: short stacking energy: -164.016
Base-Backbone interact. energy: -0.004
local terms energy: -139.764579
where:
bonds (distance) C4'-P energy: -19.968
bonds (distance) P-C4' energy: -23.505
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -21.588
tors. eta vs tors. theta energy: -44.796
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -536.662995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.662995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.160962 (E_RNA)
where:
Base-Base interactions energy: -404.047
where: short stacking energy: -156.569
Base-Backbone interact. energy: -0.006
local terms energy: -133.807037
where:
bonds (distance) C4'-P energy: -19.953
bonds (distance) P-C4' energy: -25.877
flat angles C4'-P-C4' energy: -24.258
flat angles P-C4'-P energy: -17.669
tors. eta vs tors. theta energy: -46.050
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -546.440707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.440707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.826295 (E_RNA)
where:
Base-Base interactions energy: -401.108
where: short stacking energy: -155.709
Base-Backbone interact. energy: -0.144
local terms energy: -147.202293
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -22.619
flat angles C4'-P-C4' energy: -30.209
flat angles P-C4'-P energy: -19.883
tors. eta vs tors. theta energy: -47.726
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -523.244019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.244019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.487521 (E_RNA)
where:
Base-Base interactions energy: -376.800
where: short stacking energy: -140.232
Base-Backbone interact. energy: 0.032
local terms energy: -146.719622
where:
bonds (distance) C4'-P energy: -31.668
bonds (distance) P-C4' energy: -22.674
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -42.263
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -516.535804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.535804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.181726 (E_RNA)
where:
Base-Base interactions energy: -387.416
where: short stacking energy: -154.489
Base-Backbone interact. energy: -0.299
local terms energy: -129.467113
where:
bonds (distance) C4'-P energy: -17.666
bonds (distance) P-C4' energy: -17.631
flat angles C4'-P-C4' energy: -27.841
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -43.903
Dist. restrs. and SS energy: 0.646 (S_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: 423
Temperature: 0.900000
Total energy: -587.002278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.002278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.329983 (E_RNA)
where:
Base-Base interactions energy: -426.393
where: short stacking energy: -165.213
Base-Backbone interact. energy: -0.060
local terms energy: -160.876473
where:
bonds (distance) C4'-P energy: -27.764
bonds (distance) P-C4' energy: -23.517
flat angles C4'-P-C4' energy: -33.825
flat angles P-C4'-P energy: -29.417
tors. eta vs tors. theta energy: -46.354
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -582.649380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.649380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.100633 (E_RNA)
where:
Base-Base interactions energy: -420.349
where: short stacking energy: -165.473
Base-Backbone interact. energy: -0.455
local terms energy: -162.296016
where:
bonds (distance) C4'-P energy: -24.284
bonds (distance) P-C4' energy: -31.995
flat angles C4'-P-C4' energy: -33.375
flat angles P-C4'-P energy: -23.612
tors. eta vs tors. theta energy: -49.031
Dist. restrs. and SS energy: 0.451 (S_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: 423
Temperature: 1.000000
Total energy: -568.396058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.396058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.610708 (E_RNA)
where:
Base-Base interactions energy: -412.832
where: short stacking energy: -158.999
Base-Backbone interact. energy: -0.002
local terms energy: -155.776992
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -26.319
tors. eta vs tors. theta energy: -46.897
Dist. restrs. and SS energy: 0.215 (S_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: 423
Temperature: 1.050000
Total energy: -573.629242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.629242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.785402 (E_RNA)
where:
Base-Base interactions energy: -422.841
where: short stacking energy: -164.583
Base-Backbone interact. energy: -0.001
local terms energy: -151.175283
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -20.216
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -45.870
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -556.196369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.196369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.308001 (E_RNA)
where:
Base-Base interactions energy: -408.788
where: short stacking energy: -160.404
Base-Backbone interact. energy: 0.964
local terms energy: -148.483802
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -24.710
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -45.003
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -550.579584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.579584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.779213 (E_RNA)
where:
Base-Base interactions energy: -388.929
where: short stacking energy: -147.764
Base-Backbone interact. energy: -0.011
local terms energy: -161.839623
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -32.323
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -44.121
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: 7, replica: 4
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -538.916112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.916112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.100590 (E_RNA)
where:
Base-Base interactions energy: -395.437
where: short stacking energy: -154.827
Base-Backbone interact. energy: -0.017
local terms energy: -144.638095
where:
bonds (distance) C4'-P energy: -27.038
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -30.228
flat angles P-C4'-P energy: -21.002
tors. eta vs tors. theta energy: -45.810
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -536.225015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.225015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.637312 (E_RNA)
where:
Base-Base interactions energy: -392.555
where: short stacking energy: -152.679
Base-Backbone interact. energy: -0.007
local terms energy: -147.839521
where:
bonds (distance) C4'-P energy: -23.775
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -32.530
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -43.874
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.764 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -531.418986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.418986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.817285 (E_RNA)
where:
Base-Base interactions energy: -389.963
where: short stacking energy: -152.213
Base-Backbone interact. energy: -0.001
local terms energy: -141.853205
where:
bonds (distance) C4'-P energy: -25.283
bonds (distance) P-C4' energy: -23.551
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -44.555
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -515.966178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.966178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.151545 (E_RNA)
where:
Base-Base interactions energy: -388.928
where: short stacking energy: -151.944
Base-Backbone interact. energy: -0.171
local terms energy: -127.052828
where:
bonds (distance) C4'-P energy: -21.678
bonds (distance) P-C4' energy: -19.297
flat angles C4'-P-C4' energy: -24.687
flat angles P-C4'-P energy: -16.442
tors. eta vs tors. theta energy: -44.949
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -590.191121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.191121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.283892 (E_RNA)
where:
Base-Base interactions energy: -433.493
where: short stacking energy: -171.442
Base-Backbone interact. energy: -0.122
local terms energy: -156.669023
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -23.607
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -29.242
tors. eta vs tors. theta energy: -45.809
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: 2, replica: 8
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -584.211682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.211682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.371702 (E_RNA)
where:
Base-Base interactions energy: -417.639
where: short stacking energy: -167.095
Base-Backbone interact. energy: -0.076
local terms energy: -167.687720
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -30.128
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -25.755
tors. eta vs tors. theta energy: -50.772
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -587.772922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.772922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.852985 (E_RNA)
where:
Base-Base interactions energy: -419.465
where: short stacking energy: -166.052
Base-Backbone interact. energy: -0.043
local terms energy: -168.345260
where:
bonds (distance) C4'-P energy: -30.958
bonds (distance) P-C4' energy: -33.234
flat angles C4'-P-C4' energy: -34.646
flat angles P-C4'-P energy: -25.660
tors. eta vs tors. theta energy: -43.847
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: 4, replica: 2
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -567.215019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.215019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.328508 (E_RNA)
where:
Base-Base interactions energy: -412.442
where: short stacking energy: -154.104
Base-Backbone interact. energy: -0.004
local terms energy: -154.882247
where:
bonds (distance) C4'-P energy: -28.620
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -30.460
flat angles P-C4'-P energy: -20.127
tors. eta vs tors. theta energy: -46.369
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: 5, replica: 7
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -546.237562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.237562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.519770 (E_RNA)
where:
Base-Base interactions energy: -399.387
where: short stacking energy: -156.421
Base-Backbone interact. energy: -0.004
local terms energy: -147.127959
where:
bonds (distance) C4'-P energy: -20.044
bonds (distance) P-C4' energy: -27.054
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -44.739
Dist. restrs. and SS energy: 0.282 (S_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: 424
Temperature: 1.150000
Total energy: -546.925620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.925620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.005087 (E_RNA)
where:
Base-Base interactions energy: -405.057
where: short stacking energy: -155.837
Base-Backbone interact. energy: -0.175
local terms energy: -141.773874
where:
bonds (distance) C4'-P energy: -21.907
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -20.207
tors. eta vs tors. theta energy: -47.136
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -526.747147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.747147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.995471 (E_RNA)
where:
Base-Base interactions energy: -391.077
where: short stacking energy: -151.293
Base-Backbone interact. energy: 1.433
local terms energy: -137.351845
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -25.818
flat angles C4'-P-C4' energy: -24.624
flat angles P-C4'-P energy: -16.171
tors. eta vs tors. theta energy: -48.009
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -530.168371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.168371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.351002 (E_RNA)
where:
Base-Base interactions energy: -387.974
where: short stacking energy: -150.575
Base-Backbone interact. energy: -0.345
local terms energy: -143.402257
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -21.094
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -45.755
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -534.842019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.842019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.442090 (E_RNA)
where:
Base-Base interactions energy: -397.145
where: short stacking energy: -153.127
Base-Backbone interact. energy: -0.125
local terms energy: -138.438561
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -24.735
flat angles P-C4'-P energy: -13.898
tors. eta vs tors. theta energy: -43.738
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -511.601310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.601310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.544658 (E_RNA)
where:
Base-Base interactions energy: -379.846
where: short stacking energy: -146.534
Base-Backbone interact. energy: -0.773
local terms energy: -131.926023
where:
bonds (distance) C4'-P energy: -17.851
bonds (distance) P-C4' energy: -21.196
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -41.107
Dist. restrs. and SS energy: 0.943 (S_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: 425
Temperature: 0.900000
Total energy: -585.281827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.281827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.554867 (E_RNA)
where:
Base-Base interactions energy: -419.494
where: short stacking energy: -162.318
Base-Backbone interact. energy: -0.014
local terms energy: -166.046856
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -31.155
flat angles C4'-P-C4' energy: -34.451
flat angles P-C4'-P energy: -29.009
tors. eta vs tors. theta energy: -43.463
Dist. restrs. and SS energy: 0.273 (S_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: 425
Temperature: 0.950000
Total energy: -585.364267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.364267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.536793 (E_RNA)
where:
Base-Base interactions energy: -420.822
where: short stacking energy: -168.593
Base-Backbone interact. energy: -0.123
local terms energy: -164.591082
where:
bonds (distance) C4'-P energy: -30.016
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -25.928
tors. eta vs tors. theta energy: -45.552
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: 3, replica: 8
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -574.849411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.849411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.168368 (E_RNA)
where:
Base-Base interactions energy: -425.633
where: short stacking energy: -168.663
Base-Backbone interact. energy: -0.002
local terms energy: -149.533195
where:
bonds (distance) C4'-P energy: -24.517
bonds (distance) P-C4' energy: -23.924
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -48.893
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -574.646596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.646596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.926343 (E_RNA)
where:
Base-Base interactions energy: -426.785
where: short stacking energy: -172.281
Base-Backbone interact. energy: -0.001
local terms energy: -148.691711
where:
bonds (distance) C4'-P energy: -25.299
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -21.662
tors. eta vs tors. theta energy: -49.061
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -552.311155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.311155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.496120 (E_RNA)
where:
Base-Base interactions energy: -398.036
where: short stacking energy: -158.356
Base-Backbone interact. energy: -0.001
local terms energy: -154.458821
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -25.609
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -47.970
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -541.433059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.433059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.816547 (E_RNA)
where:
Base-Base interactions energy: -401.717
where: short stacking energy: -157.168
Base-Backbone interact. energy: -0.015
local terms energy: -140.091233
where:
bonds (distance) C4'-P energy: -20.368
bonds (distance) P-C4' energy: -24.964
flat angles C4'-P-C4' energy: -26.983
flat angles P-C4'-P energy: -23.949
tors. eta vs tors. theta energy: -43.827
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -531.197127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.197127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.573095 (E_RNA)
where:
Base-Base interactions energy: -385.532
where: short stacking energy: -147.067
Base-Backbone interact. energy: -0.194
local terms energy: -145.846569
where:
bonds (distance) C4'-P energy: -23.073
bonds (distance) P-C4' energy: -28.577
flat angles C4'-P-C4' energy: -30.539
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -43.419
Dist. restrs. and SS energy: 0.376 (S_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: 425
Temperature: 1.250000
Total energy: -519.386659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.386659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.509818 (E_RNA)
where:
Base-Base interactions energy: -383.207
where: short stacking energy: -144.156
Base-Backbone interact. energy: -0.212
local terms energy: -136.090413
where:
bonds (distance) C4'-P energy: -22.290
bonds (distance) P-C4' energy: -25.110
flat angles C4'-P-C4' energy: -24.527
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -40.269
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -520.519073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.519073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.899931 (E_RNA)
where:
Base-Base interactions energy: -377.034
where: short stacking energy: -150.015
Base-Backbone interact. energy: -0.631
local terms energy: -143.234865
where:
bonds (distance) C4'-P energy: -21.121
bonds (distance) P-C4' energy: -22.896
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -24.374
tors. eta vs tors. theta energy: -42.738
Dist. restrs. and SS energy: 0.381 (S_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: 425
Temperature: 1.350000
Total energy: -511.970107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.970107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.348865 (E_RNA)
where:
Base-Base interactions energy: -387.038
where: short stacking energy: -150.019
Base-Backbone interact. energy: -0.188
local terms energy: -126.562676
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -23.537
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -39.110
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -585.038643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.038643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.132265 (E_RNA)
where:
Base-Base interactions energy: -424.312
where: short stacking energy: -167.543
Base-Backbone interact. energy: -0.041
local terms energy: -160.926961
where:
bonds (distance) C4'-P energy: -23.809
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -32.307
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -49.762
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -580.517923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.517923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.687711 (E_RNA)
where:
Base-Base interactions energy: -423.993
where: short stacking energy: -170.076
Base-Backbone interact. energy: -0.281
local terms energy: -156.413970
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -31.426
flat angles C4'-P-C4' energy: -33.044
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -44.607
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: 3, replica: 2
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -565.969800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.969800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.420424 (E_RNA)
where:
Base-Base interactions energy: -405.008
where: short stacking energy: -158.126
Base-Backbone interact. energy: -0.427
local terms energy: -162.869204
where:
bonds (distance) C4'-P energy: -32.494
bonds (distance) P-C4' energy: -32.410
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -46.480
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -563.123922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.123922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.397650 (E_RNA)
where:
Base-Base interactions energy: -412.472
where: short stacking energy: -156.512
Base-Backbone interact. energy: -0.112
local terms energy: -151.442695
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -30.420
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -24.846
tors. eta vs tors. theta energy: -47.507
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -566.261722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.261722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.643231 (E_RNA)
where:
Base-Base interactions energy: -419.806
where: short stacking energy: -165.024
Base-Backbone interact. energy: -0.002
local terms energy: -146.835800
where:
bonds (distance) C4'-P energy: -26.614
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -29.934
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -48.836
Dist. restrs. and SS energy: 0.382 (S_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: 426
Temperature: 1.150000
Total energy: -561.224583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.224583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.374532 (E_RNA)
where:
Base-Base interactions energy: -404.412
where: short stacking energy: -163.717
Base-Backbone interact. energy: -0.217
local terms energy: -157.743726
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -23.403
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -26.559
tors. eta vs tors. theta energy: -46.775
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -555.995827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.995827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.186500 (E_RNA)
where:
Base-Base interactions energy: -398.694
where: short stacking energy: -153.832
Base-Backbone interact. energy: -0.284
local terms energy: -157.208438
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -29.565
flat angles C4'-P-C4' energy: -34.321
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -42.763
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: 8, replica: 4
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -533.140189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.140189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.009902 (E_RNA)
where:
Base-Base interactions energy: -390.302
where: short stacking energy: -154.640
Base-Backbone interact. energy: -0.012
local terms energy: -143.696392
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -47.717
Dist. restrs. and SS energy: 0.870 (S_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: 426
Temperature: 1.300000
Total energy: -536.072076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.072076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.423427 (E_RNA)
where:
Base-Base interactions energy: -396.496
where: short stacking energy: -153.978
Base-Backbone interact. energy: -0.036
local terms energy: -142.927966
where:
bonds (distance) C4'-P energy: -19.620
bonds (distance) P-C4' energy: -27.458
flat angles C4'-P-C4' energy: -32.335
flat angles P-C4'-P energy: -20.108
tors. eta vs tors. theta energy: -43.408
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.036 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -518.763523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.763523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.360634 (E_RNA)
where:
Base-Base interactions energy: -384.222
where: short stacking energy: -151.990
Base-Backbone interact. energy: -0.005
local terms energy: -135.134019
where:
bonds (distance) C4'-P energy: -12.406
bonds (distance) P-C4' energy: -23.504
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -21.158
tors. eta vs tors. theta energy: -46.317
Dist. restrs. and SS energy: 0.597 (S_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: 427
Temperature: 0.900000
Total energy: -591.130654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.130654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.174388 (E_RNA)
where:
Base-Base interactions energy: -427.570
where: short stacking energy: -168.995
Base-Backbone interact. energy: -0.001
local terms energy: -163.604145
where:
bonds (distance) C4'-P energy: -27.879
bonds (distance) P-C4' energy: -30.231
flat angles C4'-P-C4' energy: -35.030
flat angles P-C4'-P energy: -23.888
tors. eta vs tors. theta energy: -46.577
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -579.555126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.555126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.626782 (E_RNA)
where:
Base-Base interactions energy: -419.356
where: short stacking energy: -166.757
Base-Backbone interact. energy: -0.099
local terms energy: -163.451509
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -32.167
flat angles C4'-P-C4' energy: -34.345
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -47.627
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.281 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -570.554318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.554318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.768537 (E_RNA)
where:
Base-Base interactions energy: -414.547
where: short stacking energy: -159.936
Base-Backbone interact. energy: -0.364
local terms energy: -155.857605
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -29.834
flat angles C4'-P-C4' energy: -26.372
flat angles P-C4'-P energy: -24.996
tors. eta vs tors. theta energy: -45.681
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: 4, replica: 3
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -571.989718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.989718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.276168 (E_RNA)
where:
Base-Base interactions energy: -415.785
where: short stacking energy: -157.987
Base-Backbone interact. energy: -0.001
local terms energy: -156.489923
where:
bonds (distance) C4'-P energy: -29.567
bonds (distance) P-C4' energy: -24.705
flat angles C4'-P-C4' energy: -31.765
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -48.850
Dist. restrs. and SS energy: 0.286 (S_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: 427
Temperature: 1.100000
Total energy: -562.229764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.229764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.260105 (E_RNA)
where:
Base-Base interactions energy: -410.700
where: short stacking energy: -161.925
Base-Backbone interact. energy: -0.001
local terms energy: -151.933368
where:
bonds (distance) C4'-P energy: -24.910
bonds (distance) P-C4' energy: -30.920
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -48.098
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -554.377590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.377590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.618653 (E_RNA)
where:
Base-Base interactions energy: -413.446
where: short stacking energy: -158.125
Base-Backbone interact. energy: -0.001
local terms energy: -142.423856
where:
bonds (distance) C4'-P energy: -20.295
bonds (distance) P-C4' energy: -25.766
flat angles C4'-P-C4' energy: -29.479
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -45.377
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -547.495403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.495403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.715054 (E_RNA)
where:
Base-Base interactions energy: -401.509
where: short stacking energy: -162.275
Base-Backbone interact. energy: -0.000
local terms energy: -146.205335
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -19.115
flat angles C4'-P-C4' energy: -30.278
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -48.097
Dist. restrs. and SS energy: 0.220 (S_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: 427
Temperature: 1.250000
Total energy: -539.618042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.618042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.469548 (E_RNA)
where:
Base-Base interactions energy: -402.027
where: short stacking energy: -156.354
Base-Backbone interact. energy: -0.025
local terms energy: -138.417836
where:
bonds (distance) C4'-P energy: -15.867
bonds (distance) P-C4' energy: -24.581
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -19.633
tors. eta vs tors. theta energy: -45.819
Dist. restrs. and SS energy: 0.852 (S_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: 427
Temperature: 1.300000
Total energy: -513.840900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.840900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.106950 (E_RNA)
where:
Base-Base interactions energy: -375.156
where: short stacking energy: -139.369
Base-Backbone interact. energy: -0.000
local terms energy: -138.951148
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -22.577
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -44.817
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: 10, replica: 9
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -523.290091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.290091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.452796 (E_RNA)
where:
Base-Base interactions energy: -378.086
where: short stacking energy: -144.595
Base-Backbone interact. energy: -0.003
local terms energy: -145.363995
where:
bonds (distance) C4'-P energy: -30.669
bonds (distance) P-C4' energy: -23.487
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -18.116
tors. eta vs tors. theta energy: -41.193
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -583.720238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.720238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.901314 (E_RNA)
where:
Base-Base interactions energy: -421.394
where: short stacking energy: -164.290
Base-Backbone interact. energy: -0.007
local terms energy: -162.678616
where:
bonds (distance) C4'-P energy: -27.052
bonds (distance) P-C4' energy: -31.271
flat angles C4'-P-C4' energy: -33.044
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -49.278
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -589.967957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.967957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.099378 (E_RNA)
where:
Base-Base interactions energy: -418.881
where: short stacking energy: -168.623
Base-Backbone interact. energy: -0.042
local terms energy: -171.176240
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -35.775
flat angles P-C4'-P energy: -26.157
tors. eta vs tors. theta energy: -49.740
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -576.092970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.092970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.547840 (E_RNA)
where:
Base-Base interactions energy: -416.309
where: short stacking energy: -166.078
Base-Backbone interact. energy: -0.008
local terms energy: -160.231093
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -50.373
Dist. restrs. and SS energy: 0.455 (S_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: 428
Temperature: 1.050000
Total energy: -573.202440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.202440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.480272 (E_RNA)
where:
Base-Base interactions energy: -421.259
where: short stacking energy: -168.654
Base-Backbone interact. energy: -0.005
local terms energy: -152.215766
where:
bonds (distance) C4'-P energy: -18.443
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -26.610
tors. eta vs tors. theta energy: -49.993
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: 5, replica: 8
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -563.572919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.572919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.803617 (E_RNA)
where:
Base-Base interactions energy: -415.245
where: short stacking energy: -163.177
Base-Backbone interact. energy: -0.009
local terms energy: -148.847307
where:
bonds (distance) C4'-P energy: -25.729
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -26.909
flat angles P-C4'-P energy: -19.513
tors. eta vs tors. theta energy: -50.201
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -548.808802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.808802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.358048 (E_RNA)
where:
Base-Base interactions energy: -398.361
where: short stacking energy: -157.753
Base-Backbone interact. energy: -0.007
local terms energy: -151.148621
where:
bonds (distance) C4'-P energy: -26.838
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -30.641
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -45.345
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -541.237633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.237633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.540369 (E_RNA)
where:
Base-Base interactions energy: -399.281
where: short stacking energy: -154.961
Base-Backbone interact. energy: -0.003
local terms energy: -142.256551
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -24.584
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -18.888
tors. eta vs tors. theta energy: -45.730
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -551.493068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.493068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.901723 (E_RNA)
where:
Base-Base interactions energy: -402.309
where: short stacking energy: -155.930
Base-Backbone interact. energy: -0.001
local terms energy: -149.591880
where:
bonds (distance) C4'-P energy: -20.687
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -28.453
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -46.231
Dist. restrs. and SS energy: 0.409 (S_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: 428
Temperature: 1.300000
Total energy: -513.530702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.530702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.820957 (E_RNA)
where:
Base-Base interactions energy: -383.778
where: short stacking energy: -145.788
Base-Backbone interact. energy: -0.029
local terms energy: -130.014056
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -24.740
flat angles P-C4'-P energy: -18.010
tors. eta vs tors. theta energy: -43.040
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -496.386164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.386164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.401981 (E_RNA)
where:
Base-Base interactions energy: -368.381
where: short stacking energy: -140.563
Base-Backbone interact. energy: -0.035
local terms energy: -128.986033
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -16.493
flat angles C4'-P-C4' energy: -27.463
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -35.958
Dist. restrs. and SS energy: 1.016 (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: 2
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -582.964447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.964447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.211464 (E_RNA)
where:
Base-Base interactions energy: -419.496
where: short stacking energy: -168.976
Base-Backbone interact. energy: -0.041
local terms energy: -163.869636
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -25.498
flat angles C4'-P-C4' energy: -33.993
flat angles P-C4'-P energy: -26.700
tors. eta vs tors. theta energy: -48.665
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -582.621682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.621682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.037369 (E_RNA)
where:
Base-Base interactions energy: -425.150
where: short stacking energy: -166.748
Base-Backbone interact. energy: -0.015
local terms energy: -157.872023
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -33.194
flat angles P-C4'-P energy: -23.891
tors. eta vs tors. theta energy: -47.992
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: 3, replica: 5
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -571.062991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.062991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.197941 (E_RNA)
where:
Base-Base interactions energy: -413.232
where: short stacking energy: -165.442
Base-Backbone interact. energy: -0.001
local terms energy: -157.965462
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -33.832
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -48.716
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -575.458861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.458861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.944044 (E_RNA)
where:
Base-Base interactions energy: -418.377
where: short stacking energy: -166.591
Base-Backbone interact. energy: -0.034
local terms energy: -157.533284
where:
bonds (distance) C4'-P energy: -19.219
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -33.903
flat angles P-C4'-P energy: -27.449
tors. eta vs tors. theta energy: -50.278
Dist. restrs. and SS energy: 0.485 (S_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: 429
Temperature: 1.100000
Total energy: -545.925274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.925274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.669281 (E_RNA)
where:
Base-Base interactions energy: -397.490
where: short stacking energy: -161.317
Base-Backbone interact. energy: -0.001
local terms energy: -149.178118
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -24.902
flat angles C4'-P-C4' energy: -36.728
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -43.483
Dist. restrs. and SS energy: 0.744 (S_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: 429
Temperature: 1.150000
Total energy: -549.777619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.777619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.073552 (E_RNA)
where:
Base-Base interactions energy: -403.377
where: short stacking energy: -159.266
Base-Backbone interact. energy: -0.133
local terms energy: -146.563080
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -30.736
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -45.761
Dist. restrs. and SS energy: 0.296 (S_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: 429
Temperature: 1.200000
Total energy: -545.920970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.920970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.089196 (E_RNA)
where:
Base-Base interactions energy: -407.390
where: short stacking energy: -160.330
Base-Backbone interact. energy: -0.052
local terms energy: -138.647458
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -26.000
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -15.385
tors. eta vs tors. theta energy: -47.795
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -544.864561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.864561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.213166 (E_RNA)
where:
Base-Base interactions energy: -401.619
where: short stacking energy: -150.395
Base-Backbone interact. energy: -0.004
local terms energy: -143.974767
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -25.980
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -44.855
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -540.175345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.175345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.409499 (E_RNA)
where:
Base-Base interactions energy: -387.277
where: short stacking energy: -148.100
Base-Backbone interact. energy: -0.101
local terms energy: -153.031568
where:
bonds (distance) C4'-P energy: -28.544
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -44.602
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -509.070221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.070221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.284549 (E_RNA)
where:
Base-Base interactions energy: -387.609
where: short stacking energy: -149.084
Base-Backbone interact. energy: -0.430
local terms energy: -121.245930
where:
bonds (distance) C4'-P energy: -21.031
bonds (distance) P-C4' energy: -21.017
flat angles C4'-P-C4' energy: -22.478
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: -40.133
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -578.108735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.108735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.599109 (E_RNA)
where:
Base-Base interactions energy: -419.705
where: short stacking energy: -169.039
Base-Backbone interact. energy: -0.415
local terms energy: -158.478511
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -26.556
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -48.180
Dist. restrs. and SS energy: 0.490 (S_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: 430
Temperature: 0.950000
Total energy: -578.895452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.895452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.075167 (E_RNA)
where:
Base-Base interactions energy: -419.375
where: short stacking energy: -168.322
Base-Backbone interact. energy: -0.336
local terms energy: -159.363778
where:
bonds (distance) C4'-P energy: -32.142
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -47.338
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -575.468575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.468575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.817279 (E_RNA)
where:
Base-Base interactions energy: -413.737
where: short stacking energy: -164.299
Base-Backbone interact. energy: -0.007
local terms energy: -162.073283
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -32.162
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -50.492
Dist. restrs. and SS energy: 0.349 (S_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: 430
Temperature: 1.050000
Total energy: -573.372590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.372590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.636059 (E_RNA)
where:
Base-Base interactions energy: -416.487
where: short stacking energy: -163.495
Base-Backbone interact. energy: -0.028
local terms energy: -157.120694
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -30.847
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -45.999
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: 5, replica: 4
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -559.485686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.485686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.705819 (E_RNA)
where:
Base-Base interactions energy: -406.411
where: short stacking energy: -157.823
Base-Backbone interact. energy: -0.004
local terms energy: -153.290281
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -26.108
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -43.959
Dist. restrs. and SS energy: 0.220 (S_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: 430
Temperature: 1.150000
Total energy: -548.897146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.897146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.972084 (E_RNA)
where:
Base-Base interactions energy: -407.427
where: short stacking energy: -158.421
Base-Backbone interact. energy: -0.001
local terms energy: -141.543526
where:
bonds (distance) C4'-P energy: -21.134
bonds (distance) P-C4' energy: -22.702
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -45.203
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -554.732549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.732549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.834019 (E_RNA)
where:
Base-Base interactions energy: -399.764
where: short stacking energy: -154.448
Base-Backbone interact. energy: -0.002
local terms energy: -155.068222
where:
bonds (distance) C4'-P energy: -26.634
bonds (distance) P-C4' energy: -30.255
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -535.993997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.993997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.168637 (E_RNA)
where:
Base-Base interactions energy: -382.522
where: short stacking energy: -147.205
Base-Backbone interact. energy: -0.041
local terms energy: -154.640300
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -33.275
flat angles P-C4'-P energy: -19.034
tors. eta vs tors. theta energy: -50.658
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -535.325324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.325324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.823404 (E_RNA)
where:
Base-Base interactions energy: -391.324
where: short stacking energy: -150.107
Base-Backbone interact. energy: -0.012
local terms energy: -144.487838
where:
bonds (distance) C4'-P energy: -18.986
bonds (distance) P-C4' energy: -24.439
flat angles C4'-P-C4' energy: -28.973
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -50.534
Dist. restrs. and SS energy: 0.498 (S_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: 430
Temperature: 1.350000
Total energy: -511.099981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.099981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.677339 (E_RNA)
where:
Base-Base interactions energy: -387.820
where: short stacking energy: -153.980
Base-Backbone interact. energy: -0.012
local terms energy: -123.845840
where:
bonds (distance) C4'-P energy: -17.899
bonds (distance) P-C4' energy: -20.734
flat angles C4'-P-C4' energy: -25.552
flat angles P-C4'-P energy: -11.963
tors. eta vs tors. theta energy: -47.697
Dist. restrs. and SS energy: 0.577 (S_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: 431
Temperature: 0.900000
Total energy: -594.615349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.615349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.754607 (E_RNA)
where:
Base-Base interactions energy: -432.057
where: short stacking energy: -171.838
Base-Backbone interact. energy: -0.008
local terms energy: -162.689491
where:
bonds (distance) C4'-P energy: -29.163
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -33.907
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -50.962
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: 2, replica: 2
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -573.380941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.380941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.479716 (E_RNA)
where:
Base-Base interactions energy: -424.138
where: short stacking energy: -163.444
Base-Backbone interact. energy: -0.002
local terms energy: -151.553326
where:
bonds (distance) C4'-P energy: -21.994
bonds (distance) P-C4' energy: -19.838
flat angles C4'-P-C4' energy: -36.349
flat angles P-C4'-P energy: -25.635
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -577.694718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.694718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.819057 (E_RNA)
where:
Base-Base interactions energy: -417.330
where: short stacking energy: -161.124
Base-Backbone interact. energy: -0.001
local terms energy: -160.487421
where:
bonds (distance) C4'-P energy: -30.454
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -34.407
flat angles P-C4'-P energy: -19.068
tors. eta vs tors. theta energy: -51.430
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: 4, replica: 4
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -566.065016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.065016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.171480 (E_RNA)
where:
Base-Base interactions energy: -413.193
where: short stacking energy: -162.304
Base-Backbone interact. energy: -0.017
local terms energy: -152.960786
where:
bonds (distance) C4'-P energy: -21.449
bonds (distance) P-C4' energy: -32.190
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -47.325
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -570.811769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.811769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.348078 (E_RNA)
where:
Base-Base interactions energy: -415.947
where: short stacking energy: -164.393
Base-Backbone interact. energy: -0.006
local terms energy: -155.395318
where:
bonds (distance) C4'-P energy: -30.755
bonds (distance) P-C4' energy: -22.028
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -47.922
Dist. restrs. and SS energy: 0.536 (S_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: 431
Temperature: 1.150000
Total energy: -552.324407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.324407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.578220 (E_RNA)
where:
Base-Base interactions energy: -394.436
where: short stacking energy: -156.449
Base-Backbone interact. energy: -0.003
local terms energy: -158.448932
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -30.461
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -48.671
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -541.665872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.665872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.097551 (E_RNA)
where:
Base-Base interactions energy: -404.956
where: short stacking energy: -159.734
Base-Backbone interact. energy: -0.001
local terms energy: -137.866626
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -21.217
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -19.559
tors. eta vs tors. theta energy: -44.970
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -525.017247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.017247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.498341 (E_RNA)
where:
Base-Base interactions energy: -382.769
where: short stacking energy: -150.834
Base-Backbone interact. energy: -0.080
local terms energy: -142.649118
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -30.611
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: -42.745
Dist. restrs. and SS energy: 0.481 (S_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: 431
Temperature: 1.300000
Total energy: -542.423179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.423179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.673777 (E_RNA)
where:
Base-Base interactions energy: -395.489
where: short stacking energy: -151.188
Base-Backbone interact. energy: -0.585
local terms energy: -147.307276
where:
bonds (distance) C4'-P energy: -22.324
bonds (distance) P-C4' energy: -26.413
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -47.374
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -516.824036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.824036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.339896 (E_RNA)
where:
Base-Base interactions energy: -373.822
where: short stacking energy: -145.518
Base-Backbone interact. energy: -0.011
local terms energy: -143.749572
where:
bonds (distance) C4'-P energy: -26.323
bonds (distance) P-C4' energy: -24.877
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -20.752
tors. eta vs tors. theta energy: -41.753
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -587.096535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.096535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.638278 (E_RNA)
where:
Base-Base interactions energy: -423.472
where: short stacking energy: -167.875
Base-Backbone interact. energy: -0.001
local terms energy: -165.265415
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -26.431
flat angles C4'-P-C4' energy: -34.797
flat angles P-C4'-P energy: -26.821
tors. eta vs tors. theta energy: -47.951
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -575.427682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.427682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.693743 (E_RNA)
where:
Base-Base interactions energy: -419.660
where: short stacking energy: -170.249
Base-Backbone interact. energy: -0.014
local terms energy: -156.019758
where:
bonds (distance) C4'-P energy: -21.855
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -34.086
flat angles P-C4'-P energy: -25.587
tors. eta vs tors. theta energy: -49.300
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: 3, replica: 4
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -571.724074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.724074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.064843 (E_RNA)
where:
Base-Base interactions energy: -413.440
where: short stacking energy: -166.172
Base-Backbone interact. energy: -0.329
local terms energy: -158.296438
where:
bonds (distance) C4'-P energy: -27.772
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -19.750
tors. eta vs tors. theta energy: -47.950
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: 4, replica: 5
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -586.377943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.377943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.829785 (E_RNA)
where:
Base-Base interactions energy: -423.812
where: short stacking energy: -167.355
Base-Backbone interact. energy: -0.089
local terms energy: -167.160072
where:
bonds (distance) C4'-P energy: -28.233
bonds (distance) P-C4' energy: -34.812
flat angles C4'-P-C4' energy: -32.530
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -48.919
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.232 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -541.018607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.018607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.487243 (E_RNA)
where:
Base-Base interactions energy: -399.134
where: short stacking energy: -156.117
Base-Backbone interact. energy: -0.014
local terms energy: -142.665775
where:
bonds (distance) C4'-P energy: -23.456
bonds (distance) P-C4' energy: -25.182
flat angles C4'-P-C4' energy: -28.585
flat angles P-C4'-P energy: -22.320
tors. eta vs tors. theta energy: -43.123
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -553.106826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.106826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.397808 (E_RNA)
where:
Base-Base interactions energy: -413.525
where: short stacking energy: -160.299
Base-Backbone interact. energy: -0.004
local terms energy: -139.868805
where:
bonds (distance) C4'-P energy: -18.911
bonds (distance) P-C4' energy: -21.331
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -47.119
Dist. restrs. and SS energy: 0.291 (S_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: 432
Temperature: 1.200000
Total energy: -536.903518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.903518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.807935 (E_RNA)
where:
Base-Base interactions energy: -387.687
where: short stacking energy: -154.285
Base-Backbone interact. energy: -0.004
local terms energy: -150.117028
where:
bonds (distance) C4'-P energy: -22.209
bonds (distance) P-C4' energy: -23.701
flat angles C4'-P-C4' energy: -34.225
flat angles P-C4'-P energy: -21.687
tors. eta vs tors. theta energy: -48.295
Dist. restrs. and SS energy: 0.904 (S_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: 432
Temperature: 1.250000
Total energy: -533.404228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.404228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.548212 (E_RNA)
where:
Base-Base interactions energy: -384.867
where: short stacking energy: -149.410
Base-Backbone interact. energy: -0.582
local terms energy: -148.721692
where:
bonds (distance) C4'-P energy: -22.075
bonds (distance) P-C4' energy: -25.036
flat angles C4'-P-C4' energy: -29.415
flat angles P-C4'-P energy: -27.156
tors. eta vs tors. theta energy: -45.039
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -533.868810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.868810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.313379 (E_RNA)
where:
Base-Base interactions energy: -387.660
where: short stacking energy: -150.623
Base-Backbone interact. energy: -0.002
local terms energy: -146.651805
where:
bonds (distance) C4'-P energy: -28.298
bonds (distance) P-C4' energy: -30.876
flat angles C4'-P-C4' energy: -23.654
flat angles P-C4'-P energy: -18.129
tors. eta vs tors. theta energy: -45.696
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -510.537366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.537366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.900557 (E_RNA)
where:
Base-Base interactions energy: -387.026
where: short stacking energy: -148.086
Base-Backbone interact. energy: -0.014
local terms energy: -123.860299
where:
bonds (distance) C4'-P energy: -18.759
bonds (distance) P-C4' energy: -16.689
flat angles C4'-P-C4' energy: -25.812
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -47.382
Dist. restrs. and SS energy: 0.363 (S_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: 433
Temperature: 0.900000
Total energy: -586.049680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.049680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.354359 (E_RNA)
where:
Base-Base interactions energy: -416.086
where: short stacking energy: -165.054
Base-Backbone interact. energy: -0.002
local terms energy: -170.266930
where:
bonds (distance) C4'-P energy: -30.540
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -35.052
flat angles P-C4'-P energy: -29.711
tors. eta vs tors. theta energy: -48.383
Dist. restrs. and SS energy: 0.305 (S_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: 433
Temperature: 0.950000
Total energy: -583.832103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.832103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.074184 (E_RNA)
where:
Base-Base interactions energy: -416.679
where: short stacking energy: -159.501
Base-Backbone interact. energy: -0.574
local terms energy: -167.445252
where:
bonds (distance) C4'-P energy: -27.433
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -36.418
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -48.347
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -576.118321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.118321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.234164 (E_RNA)
where:
Base-Base interactions energy: -424.226
where: short stacking energy: -161.844
Base-Backbone interact. energy: -0.190
local terms energy: -151.818522
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -28.472
flat angles C4'-P-C4' energy: -25.187
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -46.349
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: 4, replica: 7
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -559.408717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.408717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.765998 (E_RNA)
where:
Base-Base interactions energy: -399.938
where: short stacking energy: -155.758
Base-Backbone interact. energy: -0.131
local terms energy: -159.696691
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -32.645
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -20.281
tors. eta vs tors. theta energy: -48.917
Dist. restrs. and SS energy: 0.357 (S_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: 433
Temperature: 1.100000
Total energy: -554.078925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.078925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.326305 (E_RNA)
where:
Base-Base interactions energy: -399.342
where: short stacking energy: -156.709
Base-Backbone interact. energy: -0.637
local terms energy: -154.347834
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -45.695
Dist. restrs. and SS energy: 0.247 (S_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: 433
Temperature: 1.150000
Total energy: -553.439147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.439147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.868679 (E_RNA)
where:
Base-Base interactions energy: -404.844
where: short stacking energy: -162.976
Base-Backbone interact. energy: -0.048
local terms energy: -148.976285
where:
bonds (distance) C4'-P energy: -17.787
bonds (distance) P-C4' energy: -24.978
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -51.929
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -543.024568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.024568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.467543 (E_RNA)
where:
Base-Base interactions energy: -397.011
where: short stacking energy: -155.708
Base-Backbone interact. energy: -0.193
local terms energy: -146.263020
where:
bonds (distance) C4'-P energy: -19.093
bonds (distance) P-C4' energy: -30.205
flat angles C4'-P-C4' energy: -30.661
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -43.651
Dist. restrs. and SS energy: 0.443 (S_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: 433
Temperature: 1.250000
Total energy: -532.321541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.321541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.475978 (E_RNA)
where:
Base-Base interactions energy: -387.395
where: short stacking energy: -147.107
Base-Backbone interact. energy: -0.495
local terms energy: -145.312631
where:
bonds (distance) C4'-P energy: -29.563
bonds (distance) P-C4' energy: -26.852
flat angles C4'-P-C4' energy: -26.481
flat angles P-C4'-P energy: -18.472
tors. eta vs tors. theta energy: -43.945
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -520.612639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.612639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.794265 (E_RNA)
where:
Base-Base interactions energy: -383.110
where: short stacking energy: -146.779
Base-Backbone interact. energy: -0.157
local terms energy: -138.287955
where:
bonds (distance) C4'-P energy: -24.172
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -24.961
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -42.822
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -517.084303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.084303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.974781 (E_RNA)
where:
Base-Base interactions energy: -378.332
where: short stacking energy: -149.137
Base-Backbone interact. energy: -0.221
local terms energy: -139.421370
where:
bonds (distance) C4'-P energy: -24.650
bonds (distance) P-C4' energy: -27.256
flat angles C4'-P-C4' energy: -23.123
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -41.584
Dist. restrs. and SS energy: 0.890 (S_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: 434
Temperature: 0.900000
Total energy: -588.761308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.761308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.011461 (E_RNA)
where:
Base-Base interactions energy: -429.039
where: short stacking energy: -169.388
Base-Backbone interact. energy: -0.000
local terms energy: -159.972112
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -29.075
flat angles C4'-P-C4' energy: -34.374
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -46.828
Dist. restrs. and SS energy: 0.250 (S_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: 434
Temperature: 0.950000
Total energy: -570.712637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.712637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.170473 (E_RNA)
where:
Base-Base interactions energy: -417.910
where: short stacking energy: -165.238
Base-Backbone interact. energy: -0.127
local terms energy: -153.275093
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -25.986
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -46.319
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -573.409962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.409962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.472649 (E_RNA)
where:
Base-Base interactions energy: -413.640
where: short stacking energy: -163.634
Base-Backbone interact. energy: 1.022
local terms energy: -160.853825
where:
bonds (distance) C4'-P energy: -27.421
bonds (distance) P-C4' energy: -32.161
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -23.887
tors. eta vs tors. theta energy: -47.009
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -567.913244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.913244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.112734 (E_RNA)
where:
Base-Base interactions energy: -409.584
where: short stacking energy: -162.002
Base-Backbone interact. energy: -0.005
local terms energy: -158.523500
where:
bonds (distance) C4'-P energy: -22.827
bonds (distance) P-C4' energy: -29.186
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -49.080
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: 5, replica: 5
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -552.905870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.905870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.108664 (E_RNA)
where:
Base-Base interactions energy: -407.628
where: short stacking energy: -159.053
Base-Backbone interact. energy: -0.097
local terms energy: -145.384193
where:
bonds (distance) C4'-P energy: -22.393
bonds (distance) P-C4' energy: -31.484
flat angles C4'-P-C4' energy: -26.687
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -44.713
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -559.035100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.035100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.137930 (E_RNA)
where:
Base-Base interactions energy: -413.455
where: short stacking energy: -162.491
Base-Backbone interact. energy: -0.038
local terms energy: -145.644838
where:
bonds (distance) C4'-P energy: -22.948
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -45.294
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: 7, replica: 9
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -538.926101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.926101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.587432 (E_RNA)
where:
Base-Base interactions energy: -391.811
where: short stacking energy: -149.756
Base-Backbone interact. energy: -0.013
local terms energy: -149.616852
where:
bonds (distance) C4'-P energy: -25.185
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -21.735
tors. eta vs tors. theta energy: -47.201
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -527.846462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.846462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.381792 (E_RNA)
where:
Base-Base interactions energy: -392.050
where: short stacking energy: -147.609
Base-Backbone interact. energy: -0.186
local terms energy: -138.615733
where:
bonds (distance) C4'-P energy: -24.611
bonds (distance) P-C4' energy: -20.844
flat angles C4'-P-C4' energy: -34.103
flat angles P-C4'-P energy: -17.112
tors. eta vs tors. theta energy: -41.947
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -520.699309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.699309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.885784 (E_RNA)
where:
Base-Base interactions energy: -382.688
where: short stacking energy: -150.728
Base-Backbone interact. energy: 0.131
local terms energy: -141.066383
where:
bonds (distance) C4'-P energy: -19.378
bonds (distance) P-C4' energy: -23.650
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -44.590
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -522.966021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.966021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.050130 (E_RNA)
where:
Base-Base interactions energy: -384.171
where: short stacking energy: -153.962
Base-Backbone interact. energy: -0.070
local terms energy: -139.809073
where:
bonds (distance) C4'-P energy: -22.310
bonds (distance) P-C4' energy: -25.560
flat angles C4'-P-C4' energy: -25.605
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -45.369
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -588.420730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.420730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.665473 (E_RNA)
where:
Base-Base interactions energy: -417.682
where: short stacking energy: -165.933
Base-Backbone interact. energy: -0.591
local terms energy: -170.631800
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -32.421
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -27.309
tors. eta vs tors. theta energy: -50.436
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -583.335846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.335846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.441201 (E_RNA)
where:
Base-Base interactions energy: -422.746
where: short stacking energy: -172.261
Base-Backbone interact. energy: -0.051
local terms energy: -160.644282
where:
bonds (distance) C4'-P energy: -25.290
bonds (distance) P-C4' energy: -27.943
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -50.478
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -567.518140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.518140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.745882 (E_RNA)
where:
Base-Base interactions energy: -413.964
where: short stacking energy: -160.519
Base-Backbone interact. energy: -0.008
local terms energy: -154.767836
where:
bonds (distance) C4'-P energy: -27.042
bonds (distance) P-C4' energy: -27.776
flat angles C4'-P-C4' energy: -26.187
flat angles P-C4'-P energy: -23.857
tors. eta vs tors. theta energy: -49.906
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -573.900818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.900818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.048037 (E_RNA)
where:
Base-Base interactions energy: -423.910
where: short stacking energy: -171.368
Base-Backbone interact. energy: -0.051
local terms energy: -150.087283
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -23.980
flat angles C4'-P-C4' energy: -23.785
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -49.582
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -554.161788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.161788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.268807 (E_RNA)
where:
Base-Base interactions energy: -403.020
where: short stacking energy: -158.392
Base-Backbone interact. energy: -0.163
local terms energy: -151.086238
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -28.585
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -44.202
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: 9
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -547.000291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.000291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.461508 (E_RNA)
where:
Base-Base interactions energy: -399.962
where: short stacking energy: -166.238
Base-Backbone interact. energy: 0.484
local terms energy: -147.983840
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -24.256
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -46.019
Dist. restrs. and SS energy: 0.461 (S_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: 435
Temperature: 1.200000
Total energy: -544.845684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.845684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.983711 (E_RNA)
where:
Base-Base interactions energy: -406.998
where: short stacking energy: -160.720
Base-Backbone interact. energy: -0.008
local terms energy: -137.977008
where:
bonds (distance) C4'-P energy: -15.866
bonds (distance) P-C4' energy: -17.419
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -25.251
tors. eta vs tors. theta energy: -44.852
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -540.915276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.915276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.634424 (E_RNA)
where:
Base-Base interactions energy: -398.535
where: short stacking energy: -156.472
Base-Backbone interact. energy: -0.045
local terms energy: -145.165183
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -26.372
flat angles C4'-P-C4' energy: -27.707
flat angles P-C4'-P energy: -26.170
tors. eta vs tors. theta energy: -41.453
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -537.034365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.034365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.730930 (E_RNA)
where:
Base-Base interactions energy: -393.686
where: short stacking energy: -158.015
Base-Backbone interact. energy: -0.001
local terms energy: -144.044251
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -18.021
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -48.927
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -526.580544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.580544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.352999 (E_RNA)
where:
Base-Base interactions energy: -389.169
where: short stacking energy: -153.127
Base-Backbone interact. energy: -0.005
local terms energy: -138.179523
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -23.247
flat angles C4'-P-C4' energy: -26.010
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -43.496
Dist. restrs. and SS energy: 0.772 (S_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: 436
Temperature: 0.900000
Total energy: -597.100692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.100692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.284608 (E_RNA)
where:
Base-Base interactions energy: -430.680
where: short stacking energy: -172.199
Base-Backbone interact. energy: -0.001
local terms energy: -166.603693
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -31.159
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -26.365
tors. eta vs tors. theta energy: -51.194
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: 2, replica: 7
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -592.820244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.820244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.144183 (E_RNA)
where:
Base-Base interactions energy: -431.895
where: short stacking energy: -169.885
Base-Backbone interact. energy: -0.000
local terms energy: -161.248697
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -30.384
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -50.379
Dist. restrs. and SS energy: 0.324 (S_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: 436
Temperature: 1.000000
Total energy: -571.464758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.464758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.816784 (E_RNA)
where:
Base-Base interactions energy: -419.973
where: short stacking energy: -168.093
Base-Backbone interact. energy: -0.008
local terms energy: -151.836649
where:
bonds (distance) C4'-P energy: -26.529
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -47.648
Dist. restrs. and SS energy: 0.352 (S_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: 436
Temperature: 1.050000
Total energy: -571.653636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.653636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.799344 (E_RNA)
where:
Base-Base interactions energy: -415.856
where: short stacking energy: -162.901
Base-Backbone interact. energy: -0.009
local terms energy: -155.934744
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -50.028
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: 5, replica: 5
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -559.516782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.516782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.900569 (E_RNA)
where:
Base-Base interactions energy: -413.746
where: short stacking energy: -163.295
Base-Backbone interact. energy: -0.000
local terms energy: -146.154430
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -18.495
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -46.812
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -545.033874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.033874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.298563 (E_RNA)
where:
Base-Base interactions energy: -399.127
where: short stacking energy: -153.570
Base-Backbone interact. energy: -0.006
local terms energy: -146.165423
where:
bonds (distance) C4'-P energy: -25.816
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -17.563
tors. eta vs tors. theta energy: -46.499
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -531.895267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.895267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.481588 (E_RNA)
where:
Base-Base interactions energy: -385.117
where: short stacking energy: -148.688
Base-Backbone interact. energy: -0.125
local terms energy: -147.239540
where:
bonds (distance) C4'-P energy: -25.654
bonds (distance) P-C4' energy: -25.074
flat angles C4'-P-C4' energy: -28.191
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -47.397
Dist. restrs. and SS energy: 0.586 (S_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: 436
Temperature: 1.250000
Total energy: -520.784528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.784528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.382050 (E_RNA)
where:
Base-Base interactions energy: -392.656
where: short stacking energy: -150.770
Base-Backbone interact. energy: -0.001
local terms energy: -131.219440
where:
bonds (distance) C4'-P energy: -16.744
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -27.264
flat angles P-C4'-P energy: -20.311
tors. eta vs tors. theta energy: -44.952
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -526.455413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.455413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.643134 (E_RNA)
where:
Base-Base interactions energy: -391.850
where: short stacking energy: -144.297
Base-Backbone interact. energy: -0.025
local terms energy: -134.768625
where:
bonds (distance) C4'-P energy: -18.183
bonds (distance) P-C4' energy: -28.741
flat angles C4'-P-C4' energy: -25.790
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -41.934
Dist. restrs. and SS energy: 0.188 (S_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: 436
Temperature: 1.350000
Total energy: -494.579211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.579211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.149785 (E_RNA)
where:
Base-Base interactions energy: -364.705
where: short stacking energy: -133.974
Base-Backbone interact. energy: -0.284
local terms energy: -130.160331
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -17.383
flat angles C4'-P-C4' energy: -28.173
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -39.222
Dist. restrs. and SS energy: 0.571 (S_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: 437
Temperature: 0.900000
Total energy: -585.672405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.672405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.947774 (E_RNA)
where:
Base-Base interactions energy: -422.484
where: short stacking energy: -174.476
Base-Backbone interact. energy: -0.000
local terms energy: -164.932779
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -33.635
flat angles C4'-P-C4' energy: -33.695
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -47.303
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -588.308178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.308178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.526173 (E_RNA)
where:
Base-Base interactions energy: -428.521
where: short stacking energy: -170.440
Base-Backbone interact. energy: -0.001
local terms energy: -160.005038
where:
bonds (distance) C4'-P energy: -18.868
bonds (distance) P-C4' energy: -31.407
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -28.936
tors. eta vs tors. theta energy: -48.356
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: 3, replica: 2
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -589.904063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.904063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.069878 (E_RNA)
where:
Base-Base interactions energy: -427.812
where: short stacking energy: -167.778
Base-Backbone interact. energy: -0.037
local terms energy: -162.221686
where:
bonds (distance) C4'-P energy: -29.096
bonds (distance) P-C4' energy: -21.145
flat angles C4'-P-C4' energy: -35.999
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -50.171
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: 5
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -562.163859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.163859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.640717 (E_RNA)
where:
Base-Base interactions energy: -414.596
where: short stacking energy: -167.304
Base-Backbone interact. energy: -0.002
local terms energy: -148.043532
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -21.611
tors. eta vs tors. theta energy: -46.177
Dist. restrs. and SS energy: 0.477 (S_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: 437
Temperature: 1.100000
Total energy: -559.255959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.255959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.451475 (E_RNA)
where:
Base-Base interactions energy: -408.464
where: short stacking energy: -166.413
Base-Backbone interact. energy: -0.095
local terms energy: -150.892889
where:
bonds (distance) C4'-P energy: -23.522
bonds (distance) P-C4' energy: -23.249
flat angles C4'-P-C4' energy: -34.111
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -48.854
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: 6, replica: 8
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -553.242779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.242779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.464483 (E_RNA)
where:
Base-Base interactions energy: -408.202
where: short stacking energy: -159.822
Base-Backbone interact. energy: -0.231
local terms energy: -145.032422
where:
bonds (distance) C4'-P energy: -22.742
bonds (distance) P-C4' energy: -26.632
flat angles C4'-P-C4' energy: -30.084
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -45.825
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: 7, replica: 9
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -539.044703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.044703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.258014 (E_RNA)
where:
Base-Base interactions energy: -396.014
where: short stacking energy: -151.762
Base-Backbone interact. energy: -0.043
local terms energy: -144.286210
where:
bonds (distance) C4'-P energy: -22.342
bonds (distance) P-C4' energy: -29.989
flat angles C4'-P-C4' energy: -28.622
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -50.810
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -521.635398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.635398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.136160 (E_RNA)
where:
Base-Base interactions energy: -379.269
where: short stacking energy: -150.447
Base-Backbone interact. energy: -0.009
local terms energy: -144.287023
where:
bonds (distance) C4'-P energy: -17.534
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -46.978
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -527.126061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.126061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.372063 (E_RNA)
where:
Base-Base interactions energy: -387.373
where: short stacking energy: -149.754
Base-Backbone interact. energy: -0.009
local terms energy: -139.989939
where:
bonds (distance) C4'-P energy: -24.497
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -23.999
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -43.985
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -523.516953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.516953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.056963 (E_RNA)
where:
Base-Base interactions energy: -389.118
where: short stacking energy: -149.728
Base-Backbone interact. energy: -0.033
local terms energy: -134.905252
where:
bonds (distance) C4'-P energy: -21.846
bonds (distance) P-C4' energy: -29.901
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -12.938
tors. eta vs tors. theta energy: -41.167
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -590.617248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.617248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.949448 (E_RNA)
where:
Base-Base interactions energy: -435.650
where: short stacking energy: -173.166
Base-Backbone interact. energy: -0.292
local terms energy: -155.007620
where:
bonds (distance) C4'-P energy: -21.676
bonds (distance) P-C4' energy: -26.428
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -51.813
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: 2, replica: 3
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -579.560749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.560749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.994957 (E_RNA)
where:
Base-Base interactions energy: -423.497
where: short stacking energy: -166.010
Base-Backbone interact. energy: -0.001
local terms energy: -156.496773
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -23.440
flat angles C4'-P-C4' energy: -35.437
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -48.798
Dist. restrs. and SS energy: 0.434 (S_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: 438
Temperature: 1.000000
Total energy: -572.042889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.042889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.274843 (E_RNA)
where:
Base-Base interactions energy: -411.042
where: short stacking energy: -163.314
Base-Backbone interact. energy: -0.002
local terms energy: -161.230482
where:
bonds (distance) C4'-P energy: -27.862
bonds (distance) P-C4' energy: -30.773
flat angles C4'-P-C4' energy: -33.811
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -47.044
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -559.003848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.003848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.712512 (E_RNA)
where:
Base-Base interactions energy: -409.668
where: short stacking energy: -164.204
Base-Backbone interact. energy: -0.014
local terms energy: -150.030638
where:
bonds (distance) C4'-P energy: -25.514
bonds (distance) P-C4' energy: -24.033
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -46.448
Dist. restrs. and SS energy: 0.709 (S_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: 438
Temperature: 1.100000
Total energy: -560.571871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.571871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.794914 (E_RNA)
where:
Base-Base interactions energy: -404.806
where: short stacking energy: -157.071
Base-Backbone interact. energy: -0.065
local terms energy: -155.924497
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -25.390
flat angles C4'-P-C4' energy: -29.269
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -48.475
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -557.222524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.222524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.650446 (E_RNA)
where:
Base-Base interactions energy: -411.049
where: short stacking energy: -160.014
Base-Backbone interact. energy: -0.002
local terms energy: -146.599201
where:
bonds (distance) C4'-P energy: -26.118
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -27.745
flat angles P-C4'-P energy: -17.824
tors. eta vs tors. theta energy: -44.833
Dist. restrs. and SS energy: 0.428 (S_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: 438
Temperature: 1.200000
Total energy: -546.242982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.242982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.403717 (E_RNA)
where:
Base-Base interactions energy: -402.388
where: short stacking energy: -158.878
Base-Backbone interact. energy: -0.007
local terms energy: -144.009018
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -23.581
flat angles C4'-P-C4' energy: -29.090
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -45.838
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: 8, replica: 9
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -539.394794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.394794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.568361 (E_RNA)
where:
Base-Base interactions energy: -403.239
where: short stacking energy: -153.835
Base-Backbone interact. energy: -0.230
local terms energy: -136.099341
where:
bonds (distance) C4'-P energy: -18.043
bonds (distance) P-C4' energy: -23.545
flat angles C4'-P-C4' energy: -28.549
flat angles P-C4'-P energy: -21.160
tors. eta vs tors. theta energy: -44.802
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -530.781869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.781869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.350641 (E_RNA)
where:
Base-Base interactions energy: -395.272
where: short stacking energy: -158.114
Base-Backbone interact. energy: -0.018
local terms energy: -136.060982
where:
bonds (distance) C4'-P energy: -18.384
bonds (distance) P-C4' energy: -20.558
flat angles C4'-P-C4' energy: -27.056
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -48.358
Dist. restrs. and SS energy: 0.569 (S_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: 438
Temperature: 1.350000
Total energy: -503.686391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.686391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.530335 (E_RNA)
where:
Base-Base interactions energy: -368.691
where: short stacking energy: -143.403
Base-Backbone interact. energy: -0.017
local terms energy: -135.822294
where:
bonds (distance) C4'-P energy: -21.156
bonds (distance) P-C4' energy: -20.623
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -44.149
Dist. restrs. and SS energy: 0.844 (S_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: 439
Temperature: 0.900000
Total energy: -592.017479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.017479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.238926 (E_RNA)
where:
Base-Base interactions energy: -427.453
where: short stacking energy: -165.355
Base-Backbone interact. energy: -0.012
local terms energy: -164.774389
where:
bonds (distance) C4'-P energy: -31.352
bonds (distance) P-C4' energy: -22.843
flat angles C4'-P-C4' energy: -33.240
flat angles P-C4'-P energy: -27.285
tors. eta vs tors. theta energy: -50.055
Dist. restrs. and SS energy: 0.221 (S_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: 439
Temperature: 0.950000
Total energy: -587.042563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.042563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.525543 (E_RNA)
where:
Base-Base interactions energy: -412.352
where: short stacking energy: -168.306
Base-Backbone interact. energy: -0.157
local terms energy: -175.016363
where:
bonds (distance) C4'-P energy: -32.160
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -37.648
flat angles P-C4'-P energy: -26.692
tors. eta vs tors. theta energy: -50.852
Dist. restrs. and SS energy: 0.483 (S_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: 439
Temperature: 1.000000
Total energy: -575.225700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.225700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.534205 (E_RNA)
where:
Base-Base interactions energy: -419.974
where: short stacking energy: -165.396
Base-Backbone interact. energy: -0.003
local terms energy: -155.557141
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -24.099
flat angles C4'-P-C4' energy: -34.080
flat angles P-C4'-P energy: -25.159
tors. eta vs tors. theta energy: -48.278
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: 4, replica: 5
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -556.529331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.529331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.699654 (E_RNA)
where:
Base-Base interactions energy: -414.350
where: short stacking energy: -154.441
Base-Backbone interact. energy: -0.093
local terms energy: -142.256185
where:
bonds (distance) C4'-P energy: -25.876
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -46.810
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: 5, replica: 4
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -568.756222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.756222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.788020 (E_RNA)
where:
Base-Base interactions energy: -414.536
where: short stacking energy: -162.739
Base-Backbone interact. energy: -0.063
local terms energy: -154.188158
where:
bonds (distance) C4'-P energy: -21.009
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -24.433
tors. eta vs tors. theta energy: -46.339
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -557.072380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.072380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.636342 (E_RNA)
where:
Base-Base interactions energy: -406.232
where: short stacking energy: -166.114
Base-Backbone interact. energy: -0.300
local terms energy: -151.104031
where:
bonds (distance) C4'-P energy: -25.309
bonds (distance) P-C4' energy: -24.096
flat angles C4'-P-C4' energy: -33.759
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -46.797
Dist. restrs. and SS energy: 0.564 (S_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: 439
Temperature: 1.200000
Total energy: -545.850704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.850704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.045056 (E_RNA)
where:
Base-Base interactions energy: -398.027
where: short stacking energy: -146.861
Base-Backbone interact. energy: -0.088
local terms energy: -147.929826
where:
bonds (distance) C4'-P energy: -20.697
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -44.738
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -542.757402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.757402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.106634 (E_RNA)
where:
Base-Base interactions energy: -396.703
where: short stacking energy: -160.621
Base-Backbone interact. energy: -0.374
local terms energy: -146.028951
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -23.760
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -19.864
tors. eta vs tors. theta energy: -45.726
Dist. restrs. and SS energy: 0.349 (S_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: 439
Temperature: 1.300000
Total energy: -532.110793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.110793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.468176 (E_RNA)
where:
Base-Base interactions energy: -397.414
where: short stacking energy: -151.787
Base-Backbone interact. energy: -0.084
local terms energy: -134.970596
where:
bonds (distance) C4'-P energy: -14.201
bonds (distance) P-C4' energy: -24.545
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -43.621
Dist. restrs. and SS energy: 0.357 (S_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: 439
Temperature: 1.350000
Total energy: -514.744174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.744174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.541302 (E_RNA)
where:
Base-Base interactions energy: -384.437
where: short stacking energy: -148.099
Base-Backbone interact. energy: -0.065
local terms energy: -131.486751
where:
bonds (distance) C4'-P energy: -21.675
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -31.309
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -42.646
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -589.312679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.312679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.694655 (E_RNA)
where:
Base-Base interactions energy: -417.093
where: short stacking energy: -164.930
Base-Backbone interact. energy: -0.031
local terms energy: -172.570189
where:
bonds (distance) C4'-P energy: -30.772
bonds (distance) P-C4' energy: -29.991
flat angles C4'-P-C4' energy: -35.550
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -50.499
Dist. restrs. and SS energy: 0.382 (S_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: 440
Temperature: 0.950000
Total energy: -581.516783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.516783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.759961 (E_RNA)
where:
Base-Base interactions energy: -413.360
where: short stacking energy: -158.919
Base-Backbone interact. energy: -0.001
local terms energy: -168.399526
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -28.459
tors. eta vs tors. theta energy: -46.184
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: 3, replica: 5
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -569.542773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.542773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.878743 (E_RNA)
where:
Base-Base interactions energy: -415.798
where: short stacking energy: -161.332
Base-Backbone interact. energy: -0.019
local terms energy: -154.691260
where:
bonds (distance) C4'-P energy: -25.559
bonds (distance) P-C4' energy: -24.981
flat angles C4'-P-C4' energy: -33.992
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -47.772
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -565.888185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.888185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.133289 (E_RNA)
where:
Base-Base interactions energy: -409.885
where: short stacking energy: -162.195
Base-Backbone interact. energy: -0.412
local terms energy: -155.836906
where:
bonds (distance) C4'-P energy: -25.275
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -35.131
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -46.724
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: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -549.107847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.107847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.398573 (E_RNA)
where:
Base-Base interactions energy: -410.352
where: short stacking energy: -157.834
Base-Backbone interact. energy: 1.222
local terms energy: -140.268624
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -23.265
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -43.888
Dist. restrs. and SS energy: 0.291 (S_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: 440
Temperature: 1.150000
Total energy: -546.099944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.099944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.429221 (E_RNA)
where:
Base-Base interactions energy: -392.192
where: short stacking energy: -147.761
Base-Backbone interact. energy: -0.001
local terms energy: -155.561853
where:
bonds (distance) C4'-P energy: -25.059
bonds (distance) P-C4' energy: -31.486
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -45.980
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -544.234963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.234963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.097337 (E_RNA)
where:
Base-Base interactions energy: -401.290
where: short stacking energy: -160.640
Base-Backbone interact. energy: -0.139
local terms energy: -143.668521
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -17.727
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -46.480
Dist. restrs. and SS energy: 0.862 (S_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: 440
Temperature: 1.250000
Total energy: -532.314019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.314019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.991678 (E_RNA)
where:
Base-Base interactions energy: -384.757
where: short stacking energy: -147.954
Base-Backbone interact. energy: -0.225
local terms energy: -148.010143
where:
bonds (distance) C4'-P energy: -29.003
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -28.237
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -42.519
Dist. restrs. and SS energy: 0.678 (S_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: 440
Temperature: 1.300000
Total energy: -529.244013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.244013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.704129 (E_RNA)
where:
Base-Base interactions energy: -394.096
where: short stacking energy: -153.611
Base-Backbone interact. energy: -0.043
local terms energy: -135.565433
where:
bonds (distance) C4'-P energy: -20.988
bonds (distance) P-C4' energy: -27.269
flat angles C4'-P-C4' energy: -28.094
flat angles P-C4'-P energy: -16.178
tors. eta vs tors. theta energy: -43.036
Dist. restrs. and SS energy: 0.460 (S_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: 440
Temperature: 1.350000
Total energy: -513.661995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.661995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.258256 (E_RNA)
where:
Base-Base interactions energy: -374.804
where: short stacking energy: -146.370
Base-Backbone interact. energy: -0.065
local terms energy: -139.389295
where:
bonds (distance) C4'-P energy: -24.311
bonds (distance) P-C4' energy: -30.148
flat angles C4'-P-C4' energy: -27.752
flat angles P-C4'-P energy: -15.768
tors. eta vs tors. theta energy: -41.410
Dist. restrs. and SS energy: 0.596 (S_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: 441
Temperature: 0.900000
Total energy: -582.501977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.501977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.843416 (E_RNA)
where:
Base-Base interactions energy: -418.899
where: short stacking energy: -160.395
Base-Backbone interact. energy: -0.007
local terms energy: -163.936681
where:
bonds (distance) C4'-P energy: -25.027
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -34.916
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -50.324
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: 2, replica: 5
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -579.102914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.102914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.565388 (E_RNA)
where:
Base-Base interactions energy: -416.276
where: short stacking energy: -162.440
Base-Backbone interact. energy: -0.011
local terms energy: -164.846684
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -31.236
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -49.284
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -579.170342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.170342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.453437 (E_RNA)
where:
Base-Base interactions energy: -412.929
where: short stacking energy: -166.556
Base-Backbone interact. energy: -0.006
local terms energy: -166.519328
where:
bonds (distance) C4'-P energy: -28.858
bonds (distance) P-C4' energy: -29.182
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -25.824
tors. eta vs tors. theta energy: -50.859
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: 4, replica: 6
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -564.813383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.813383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.990368 (E_RNA)
where:
Base-Base interactions energy: -419.233
where: short stacking energy: -162.482
Base-Backbone interact. energy: -0.010
local terms energy: -145.747478
where:
bonds (distance) C4'-P energy: -20.216
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -42.088
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -553.467884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.467884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.582341 (E_RNA)
where:
Base-Base interactions energy: -397.026
where: short stacking energy: -154.944
Base-Backbone interact. energy: -0.001
local terms energy: -156.555020
where:
bonds (distance) C4'-P energy: -23.922
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -46.131
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -562.872028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.872028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.168449 (E_RNA)
where:
Base-Base interactions energy: -410.439
where: short stacking energy: -160.121
Base-Backbone interact. energy: -0.290
local terms energy: -152.439223
where:
bonds (distance) C4'-P energy: -21.526
bonds (distance) P-C4' energy: -27.123
flat angles C4'-P-C4' energy: -33.824
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -49.554
Dist. restrs. and SS energy: 0.296 (S_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: 441
Temperature: 1.200000
Total energy: -525.643530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.643530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.946886 (E_RNA)
where:
Base-Base interactions energy: -384.470
where: short stacking energy: -147.828
Base-Backbone interact. energy: -0.012
local terms energy: -141.464885
where:
bonds (distance) C4'-P energy: -20.330
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -16.396
tors. eta vs tors. theta energy: -46.219
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -531.272750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.272750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.549641 (E_RNA)
where:
Base-Base interactions energy: -390.944
where: short stacking energy: -155.725
Base-Backbone interact. energy: -0.018
local terms energy: -146.591181
where:
bonds (distance) C4'-P energy: -24.300
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -45.437
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.003 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -519.131609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.131609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.502747 (E_RNA)
where:
Base-Base interactions energy: -381.190
where: short stacking energy: -150.409
Base-Backbone interact. energy: -0.078
local terms energy: -138.234281
where:
bonds (distance) C4'-P energy: -22.775
bonds (distance) P-C4' energy: -28.466
flat angles C4'-P-C4' energy: -29.171
flat angles P-C4'-P energy: -14.277
tors. eta vs tors. theta energy: -43.546
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: 10, replica: 10
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -516.979144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.979144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.113672 (E_RNA)
where:
Base-Base interactions energy: -375.912
where: short stacking energy: -142.341
Base-Backbone interact. energy: -0.019
local terms energy: -141.182411
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -46.730
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -584.212803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.212803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.331871 (E_RNA)
where:
Base-Base interactions energy: -423.894
where: short stacking energy: -164.853
Base-Backbone interact. energy: -0.157
local terms energy: -160.823927
where:
bonds (distance) C4'-P energy: -28.608
bonds (distance) P-C4' energy: -27.256
flat angles C4'-P-C4' energy: -32.349
flat angles P-C4'-P energy: -24.778
tors. eta vs tors. theta energy: -47.832
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -578.651514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.651514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.710513 (E_RNA)
where:
Base-Base interactions energy: -416.290
where: short stacking energy: -165.279
Base-Backbone interact. energy: -0.018
local terms energy: -162.401806
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -47.859
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: 3, replica: 6
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -576.102612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.102612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.288010 (E_RNA)
where:
Base-Base interactions energy: -413.710
where: short stacking energy: -162.252
Base-Backbone interact. energy: -0.003
local terms energy: -162.574958
where:
bonds (distance) C4'-P energy: -29.082
bonds (distance) P-C4' energy: -26.179
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -27.272
tors. eta vs tors. theta energy: -47.100
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -576.277289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.277289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.970165 (E_RNA)
where:
Base-Base interactions energy: -416.230
where: short stacking energy: -172.385
Base-Backbone interact. energy: -0.543
local terms energy: -161.310151
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -25.240
tors. eta vs tors. theta energy: -48.697
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -561.637711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.637711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.767348 (E_RNA)
where:
Base-Base interactions energy: -412.694
where: short stacking energy: -162.861
Base-Backbone interact. energy: -0.074
local terms energy: -148.999122
where:
bonds (distance) C4'-P energy: -19.478
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -22.773
tors. eta vs tors. theta energy: -48.198
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -558.034265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.034265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.494722 (E_RNA)
where:
Base-Base interactions energy: -402.769
where: short stacking energy: -156.231
Base-Backbone interact. energy: -0.054
local terms energy: -155.671646
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -26.163
flat angles C4'-P-C4' energy: -36.881
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -50.241
Dist. restrs. and SS energy: 0.460 (S_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: 442
Temperature: 1.200000
Total energy: -521.872975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.872975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.137251 (E_RNA)
where:
Base-Base interactions energy: -387.046
where: short stacking energy: -144.429
Base-Backbone interact. energy: -0.048
local terms energy: -135.042843
where:
bonds (distance) C4'-P energy: -24.993
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -24.178
flat angles P-C4'-P energy: -18.490
tors. eta vs tors. theta energy: -41.300
Dist. restrs. and SS energy: 0.264 (S_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: 442
Temperature: 1.250000
Total energy: -529.211113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.211113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.734647 (E_RNA)
where:
Base-Base interactions energy: -387.956
where: short stacking energy: -155.077
Base-Backbone interact. energy: -0.003
local terms energy: -141.776161
where:
bonds (distance) C4'-P energy: -23.278
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -20.061
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 0.524 (S_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: 442
Temperature: 1.300000
Total energy: -528.220218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.220218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.686250 (E_RNA)
where:
Base-Base interactions energy: -395.799
where: short stacking energy: -161.086
Base-Backbone interact. energy: -0.032
local terms energy: -135.015855
where:
bonds (distance) C4'-P energy: -25.421
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -24.179
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -45.085
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -525.830972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.830972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.304565 (E_RNA)
where:
Base-Base interactions energy: -389.012
where: short stacking energy: -146.785
Base-Backbone interact. energy: -0.004
local terms energy: -139.086495
where:
bonds (distance) C4'-P energy: -17.047
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -46.542
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -588.553590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.553590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.595869 (E_RNA)
where:
Base-Base interactions energy: -427.864
where: short stacking energy: -164.450
Base-Backbone interact. energy: -0.045
local terms energy: -163.442759
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -29.403
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -46.845
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -582.350833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.350833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.646338 (E_RNA)
where:
Base-Base interactions energy: -421.057
where: short stacking energy: -164.433
Base-Backbone interact. energy: -0.020
local terms energy: -161.569515
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -29.100
flat angles C4'-P-C4' energy: -34.363
flat angles P-C4'-P energy: -23.556
tors. eta vs tors. theta energy: -47.323
Dist. restrs. and SS energy: 0.296 (S_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: 443
Temperature: 1.000000
Total energy: -577.613117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.613117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.779650 (E_RNA)
where:
Base-Base interactions energy: -415.581
where: short stacking energy: -164.879
Base-Backbone interact. energy: -0.122
local terms energy: -162.804878
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -27.193
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -24.781
tors. eta vs tors. theta energy: -50.989
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -569.222880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.222880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.536084 (E_RNA)
where:
Base-Base interactions energy: -411.250
where: short stacking energy: -162.426
Base-Backbone interact. energy: -0.004
local terms energy: -158.694064
where:
bonds (distance) C4'-P energy: -26.406
bonds (distance) P-C4' energy: -31.066
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -47.428
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -567.383911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.383911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.804265 (E_RNA)
where:
Base-Base interactions energy: -417.113
where: short stacking energy: -169.050
Base-Backbone interact. energy: -0.003
local terms energy: -150.687819
where:
bonds (distance) C4'-P energy: -24.270
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -48.485
Dist. restrs. and SS energy: 0.420 (S_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: 443
Temperature: 1.150000
Total energy: -555.436518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.436518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.842588 (E_RNA)
where:
Base-Base interactions energy: -408.671
where: short stacking energy: -162.224
Base-Backbone interact. energy: 0.687
local terms energy: -147.858667
where:
bonds (distance) C4'-P energy: -18.318
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -32.148
flat angles P-C4'-P energy: -26.433
tors. eta vs tors. theta energy: -45.503
Dist. restrs. and SS energy: 0.406 (S_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: 443
Temperature: 1.200000
Total energy: -544.550508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.550508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.911973 (E_RNA)
where:
Base-Base interactions energy: -400.800
where: short stacking energy: -161.806
Base-Backbone interact. energy: -0.296
local terms energy: -143.816102
where:
bonds (distance) C4'-P energy: -18.960
bonds (distance) P-C4' energy: -29.443
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -47.285
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -541.079040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.079040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.280760 (E_RNA)
where:
Base-Base interactions energy: -399.336
where: short stacking energy: -153.384
Base-Backbone interact. energy: -0.127
local terms energy: -144.008272
where:
bonds (distance) C4'-P energy: -20.973
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -27.220
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -48.463
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -524.404734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.404734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.859168 (E_RNA)
where:
Base-Base interactions energy: -371.803
where: short stacking energy: -139.689
Base-Backbone interact. energy: -0.277
local terms energy: -152.779017
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -41.963
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: 10, replica: 1
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -519.176398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.176398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.766156 (E_RNA)
where:
Base-Base interactions energy: -386.017
where: short stacking energy: -151.101
Base-Backbone interact. energy: -0.131
local terms energy: -133.617911
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -27.170
flat angles P-C4'-P energy: -15.785
tors. eta vs tors. theta energy: -41.192
Dist. restrs. and SS energy: 0.590 (S_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: 444
Temperature: 0.900000
Total energy: -580.468837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.468837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.698608 (E_RNA)
where:
Base-Base interactions energy: -427.551
where: short stacking energy: -164.463
Base-Backbone interact. energy: -0.100
local terms energy: -153.047844
where:
bonds (distance) C4'-P energy: -22.727
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -47.642
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: 2, replica: 5
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -576.198586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.198586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.747088 (E_RNA)
where:
Base-Base interactions energy: -412.165
where: short stacking energy: -170.922
Base-Backbone interact. energy: -0.001
local terms energy: -164.658548
where:
bonds (distance) C4'-P energy: -31.421
bonds (distance) P-C4' energy: -31.872
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -46.701
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -583.159335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.159335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.336809 (E_RNA)
where:
Base-Base interactions energy: -418.779
where: short stacking energy: -160.291
Base-Backbone interact. energy: -0.002
local terms energy: -164.555152
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -32.998
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -48.666
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -571.851074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.851074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.249528 (E_RNA)
where:
Base-Base interactions energy: -406.031
where: short stacking energy: -159.808
Base-Backbone interact. energy: -0.005
local terms energy: -166.213350
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -31.463
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -26.636
tors. eta vs tors. theta energy: -49.735
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -564.141446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.141446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.795298 (E_RNA)
where:
Base-Base interactions energy: -411.160
where: short stacking energy: -164.430
Base-Backbone interact. energy: -0.258
local terms energy: -153.377470
where:
bonds (distance) C4'-P energy: -19.450
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -32.682
flat angles P-C4'-P energy: -23.925
tors. eta vs tors. theta energy: -49.881
Dist. restrs. and SS energy: 0.654 (S_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: 444
Temperature: 1.150000
Total energy: -547.202827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.202827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.489744 (E_RNA)
where:
Base-Base interactions energy: -404.993
where: short stacking energy: -156.474
Base-Backbone interact. energy: -0.164
local terms energy: -142.332163
where:
bonds (distance) C4'-P energy: -19.326
bonds (distance) P-C4' energy: -22.957
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -19.772
tors. eta vs tors. theta energy: -47.350
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -528.479774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.479774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.244501 (E_RNA)
where:
Base-Base interactions energy: -393.498
where: short stacking energy: -153.931
Base-Backbone interact. energy: -0.001
local terms energy: -135.745446
where:
bonds (distance) C4'-P energy: -17.463
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -25.179
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -44.191
Dist. restrs. and SS energy: 0.765 (S_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: 444
Temperature: 1.250000
Total energy: -520.814050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.814050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.226930 (E_RNA)
where:
Base-Base interactions energy: -382.627
where: short stacking energy: -141.891
Base-Backbone interact. energy: 0.341
local terms energy: -139.779570
where:
bonds (distance) C4'-P energy: -26.537
bonds (distance) P-C4' energy: -24.700
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -16.704
tors. eta vs tors. theta energy: -42.916
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -517.803829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.803829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.628081 (E_RNA)
where:
Base-Base interactions energy: -382.151
where: short stacking energy: -149.588
Base-Backbone interact. energy: 0.664
local terms energy: -137.141132
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -22.106
flat angles C4'-P-C4' energy: -24.770
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -44.172
Dist. restrs. and SS energy: 0.824 (S_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: 444
Temperature: 1.350000
Total energy: -502.211750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.211750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.740307 (E_RNA)
where:
Base-Base interactions energy: -383.644
where: short stacking energy: -146.872
Base-Backbone interact. energy: -0.015
local terms energy: -119.081106
where:
bonds (distance) C4'-P energy: -5.263
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -16.979
tors. eta vs tors. theta energy: -41.910
Dist. restrs. and SS energy: 0.529 (S_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: 445
Temperature: 0.900000
Total energy: -587.867052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.867052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.877552 (E_RNA)
where:
Base-Base interactions energy: -426.437
where: short stacking energy: -169.487
Base-Backbone interact. energy: -0.001
local terms energy: -161.439866
where:
bonds (distance) C4'-P energy: -29.237
bonds (distance) P-C4' energy: -23.276
flat angles C4'-P-C4' energy: -33.771
flat angles P-C4'-P energy: -26.235
tors. eta vs tors. theta energy: -48.920
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -589.477629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.477629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.561548 (E_RNA)
where:
Base-Base interactions energy: -425.905
where: short stacking energy: -170.219
Base-Backbone interact. energy: -0.006
local terms energy: -163.696056
where:
bonds (distance) C4'-P energy: -27.398
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -33.304
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -49.155
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -576.609891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.609891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.051954 (E_RNA)
where:
Base-Base interactions energy: -416.818
where: short stacking energy: -164.970
Base-Backbone interact. energy: -0.072
local terms energy: -160.162213
where:
bonds (distance) C4'-P energy: -31.298
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -26.866
tors. eta vs tors. theta energy: -46.980
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: 4, replica: 7
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -570.145757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.145757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.783684 (E_RNA)
where:
Base-Base interactions energy: -418.965
where: short stacking energy: -165.790
Base-Backbone interact. energy: -0.045
local terms energy: -151.774104
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -29.809
flat angles P-C4'-P energy: -20.907
tors. eta vs tors. theta energy: -52.060
Dist. restrs. and SS energy: 0.638 (S_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: 445
Temperature: 1.100000
Total energy: -568.363903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.363903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.906610 (E_RNA)
where:
Base-Base interactions energy: -408.296
where: short stacking energy: -156.122
Base-Backbone interact. energy: -0.617
local terms energy: -159.993635
where:
bonds (distance) C4'-P energy: -28.930
bonds (distance) P-C4' energy: -29.437
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -46.395
Dist. restrs. and SS energy: 0.543 (S_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: 445
Temperature: 1.150000
Total energy: -532.603172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.603172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.887622 (E_RNA)
where:
Base-Base interactions energy: -394.572
where: short stacking energy: -148.414
Base-Backbone interact. energy: -0.008
local terms energy: -138.442662
where:
bonds (distance) C4'-P energy: -19.646
bonds (distance) P-C4' energy: -20.000
flat angles C4'-P-C4' energy: -29.196
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -44.744
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -544.370708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.370708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.832804 (E_RNA)
where:
Base-Base interactions energy: -405.444
where: short stacking energy: -165.136
Base-Backbone interact. energy: -0.001
local terms energy: -139.387258
where:
bonds (distance) C4'-P energy: -13.914
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -30.474
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -46.972
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -529.378947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.378947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.891204 (E_RNA)
where:
Base-Base interactions energy: -391.318
where: short stacking energy: -151.370
Base-Backbone interact. energy: -0.042
local terms energy: -138.531188
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -26.090
flat angles C4'-P-C4' energy: -23.893
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -44.857
Dist. restrs. and SS energy: 0.512 (S_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: 445
Temperature: 1.300000
Total energy: -521.926197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.926197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.434442 (E_RNA)
where:
Base-Base interactions energy: -377.955
where: short stacking energy: -145.789
Base-Backbone interact. energy: 0.386
local terms energy: -145.726660
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -29.996
flat angles C4'-P-C4' energy: -30.817
flat angles P-C4'-P energy: -17.669
tors. eta vs tors. theta energy: -40.779
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -516.854826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.854826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.319629 (E_RNA)
where:
Base-Base interactions energy: -388.208
where: short stacking energy: -146.236
Base-Backbone interact. energy: -0.007
local terms energy: -129.105013
where:
bonds (distance) C4'-P energy: -22.994
bonds (distance) P-C4' energy: -14.596
flat angles C4'-P-C4' energy: -27.022
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -43.730
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -586.265517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.265517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.364134 (E_RNA)
where:
Base-Base interactions energy: -420.239
where: short stacking energy: -170.703
Base-Backbone interact. energy: -0.701
local terms energy: -165.526888
where:
bonds (distance) C4'-P energy: -29.681
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -26.555
tors. eta vs tors. theta energy: -50.247
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -579.996746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.996746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.365951 (E_RNA)
where:
Base-Base interactions energy: -430.856
where: short stacking energy: -176.867
Base-Backbone interact. energy: -0.000
local terms energy: -149.509925
where:
bonds (distance) C4'-P energy: -19.764
bonds (distance) P-C4' energy: -23.228
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -52.029
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -576.605348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.605348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.784089 (E_RNA)
where:
Base-Base interactions energy: -424.088
where: short stacking energy: -165.759
Base-Backbone interact. energy: -0.592
local terms energy: -152.104264
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -47.841
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -560.060733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.060733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.648172 (E_RNA)
where:
Base-Base interactions energy: -408.967
where: short stacking energy: -161.795
Base-Backbone interact. energy: -0.002
local terms energy: -151.679521
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -33.030
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -16.614
tors. eta vs tors. theta energy: -43.437
Dist. restrs. and SS energy: 0.587 (S_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: 446
Temperature: 1.100000
Total energy: -561.071362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.071362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.355458 (E_RNA)
where:
Base-Base interactions energy: -409.236
where: short stacking energy: -164.755
Base-Backbone interact. energy: -0.001
local terms energy: -152.118916
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -22.170
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -49.290
Dist. restrs. and SS energy: 0.284 (S_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: 446
Temperature: 1.150000
Total energy: -522.190328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.190328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.715808 (E_RNA)
where:
Base-Base interactions energy: -381.725
where: short stacking energy: -146.902
Base-Backbone interact. energy: -0.359
local terms energy: -144.184185
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -23.259
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -45.560
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.552 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -542.458246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.458246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.897068 (E_RNA)
where:
Base-Base interactions energy: -379.478
where: short stacking energy: -142.933
Base-Backbone interact. energy: -0.211
local terms energy: -163.208017
where:
bonds (distance) C4'-P energy: -30.186
bonds (distance) P-C4' energy: -33.760
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.439 (S_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: 446
Temperature: 1.250000
Total energy: -534.663131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.663131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.054937 (E_RNA)
where:
Base-Base interactions energy: -389.593
where: short stacking energy: -151.109
Base-Backbone interact. energy: -0.007
local terms energy: -145.454763
where:
bonds (distance) C4'-P energy: -23.091
bonds (distance) P-C4' energy: -28.324
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -44.036
Dist. restrs. and SS energy: 0.392 (S_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: 446
Temperature: 1.300000
Total energy: -539.949997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.949997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.271771 (E_RNA)
where:
Base-Base interactions energy: -397.807
where: short stacking energy: -157.520
Base-Backbone interact. energy: -0.006
local terms energy: -142.458583
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -24.997
flat angles P-C4'-P energy: -16.461
tors. eta vs tors. theta energy: -45.660
Dist. restrs. and SS energy: 0.322 (S_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: 446
Temperature: 1.350000
Total energy: -502.105055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.105055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.991817 (E_RNA)
where:
Base-Base interactions energy: -367.004
where: short stacking energy: -134.189
Base-Backbone interact. energy: -0.007
local terms energy: -138.299087
where:
bonds (distance) C4'-P energy: -16.654
bonds (distance) P-C4' energy: -25.254
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -42.610
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -587.380159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.380159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.672293 (E_RNA)
where:
Base-Base interactions energy: -429.646
where: short stacking energy: -172.090
Base-Backbone interact. energy: -0.122
local terms energy: -158.368483
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -27.221
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -49.823
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -587.019388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.019388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.257662 (E_RNA)
where:
Base-Base interactions energy: -418.453
where: short stacking energy: -161.319
Base-Backbone interact. energy: -0.002
local terms energy: -168.801859
where:
bonds (distance) C4'-P energy: -32.519
bonds (distance) P-C4' energy: -35.723
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -48.154
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -572.161083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.161083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.511202 (E_RNA)
where:
Base-Base interactions energy: -416.737
where: short stacking energy: -163.962
Base-Backbone interact. energy: -0.045
local terms energy: -155.729495
where:
bonds (distance) C4'-P energy: -27.398
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -24.252
tors. eta vs tors. theta energy: -45.796
Dist. restrs. and SS energy: 0.350 (S_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: 447
Temperature: 1.050000
Total energy: -556.830618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.830618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.638606 (E_RNA)
where:
Base-Base interactions energy: -404.403
where: short stacking energy: -162.600
Base-Backbone interact. energy: -0.004
local terms energy: -153.231406
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -30.886
flat angles C4'-P-C4' energy: -31.387
flat angles P-C4'-P energy: -24.604
tors. eta vs tors. theta energy: -45.107
Dist. restrs. and SS energy: 0.808 (S_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: 447
Temperature: 1.100000
Total energy: -549.152007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.152007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.538631 (E_RNA)
where:
Base-Base interactions energy: -401.743
where: short stacking energy: -159.135
Base-Backbone interact. energy: -0.002
local terms energy: -147.793692
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -24.259
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -44.055
Dist. restrs. and SS energy: 0.387 (S_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: 447
Temperature: 1.150000
Total energy: -537.440874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.440874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.911394 (E_RNA)
where:
Base-Base interactions energy: -391.475
where: short stacking energy: -148.735
Base-Backbone interact. energy: -0.025
local terms energy: -146.410839
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -29.103
flat angles C4'-P-C4' energy: -26.153
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -45.161
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -531.642734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.642734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.757946 (E_RNA)
where:
Base-Base interactions energy: -391.643
where: short stacking energy: -147.619
Base-Backbone interact. energy: -0.001
local terms energy: -142.776203
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -24.575
flat angles C4'-P-C4' energy: -28.159
flat angles P-C4'-P energy: -18.423
tors. eta vs tors. theta energy: -46.788
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -535.017319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.017319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.379960 (E_RNA)
where:
Base-Base interactions energy: -408.499
where: short stacking energy: -157.611
Base-Backbone interact. energy: -0.001
local terms energy: -126.879421
where:
bonds (distance) C4'-P energy: -17.639
bonds (distance) P-C4' energy: -20.347
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -16.286
tors. eta vs tors. theta energy: -44.004
Dist. restrs. and SS energy: 0.363 (S_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: 447
Temperature: 1.300000
Total energy: -527.146289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.146289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.230356 (E_RNA)
where:
Base-Base interactions energy: -391.114
where: short stacking energy: -148.764
Base-Backbone interact. energy: -0.163
local terms energy: -135.953194
where:
bonds (distance) C4'-P energy: -13.264
bonds (distance) P-C4' energy: -22.142
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -44.339
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -521.340798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.340798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.199106 (E_RNA)
where:
Base-Base interactions energy: -384.973
where: short stacking energy: -147.669
Base-Backbone interact. energy: -0.305
local terms energy: -136.920513
where:
bonds (distance) C4'-P energy: -26.156
bonds (distance) P-C4' energy: -21.842
flat angles C4'-P-C4' energy: -25.561
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -43.879
Dist. restrs. and SS energy: 0.858 (S_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: 448
Temperature: 0.900000
Total energy: -585.408577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.408577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.475079 (E_RNA)
where:
Base-Base interactions energy: -426.041
where: short stacking energy: -167.047
Base-Backbone interact. energy: -0.005
local terms energy: -159.428845
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -47.891
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: 448
Temperature: 0.950000
Total energy: -581.182991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.182991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.785616 (E_RNA)
where:
Base-Base interactions energy: -414.358
where: short stacking energy: -161.360
Base-Backbone interact. energy: -0.294
local terms energy: -167.133798
where:
bonds (distance) C4'-P energy: -30.709
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -32.317
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -49.335
Dist. restrs. and SS energy: 0.603 (S_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: 448
Temperature: 1.000000
Total energy: -564.073879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.073879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.771497 (E_RNA)
where:
Base-Base interactions energy: -407.525
where: short stacking energy: -159.796
Base-Backbone interact. energy: -0.588
local terms energy: -156.658302
where:
bonds (distance) C4'-P energy: -23.633
bonds (distance) P-C4' energy: -27.888
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -24.779
tors. eta vs tors. theta energy: -48.808
Dist. restrs. and SS energy: 0.698 (S_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: 448
Temperature: 1.050000
Total energy: -561.670858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.670858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.702879 (E_RNA)
where:
Base-Base interactions energy: -413.257
where: short stacking energy: -162.636
Base-Backbone interact. energy: -0.027
local terms energy: -148.418237
where:
bonds (distance) C4'-P energy: -21.226
bonds (distance) P-C4' energy: -27.281
flat angles C4'-P-C4' energy: -33.611
flat angles P-C4'-P energy: -21.401
tors. eta vs tors. theta energy: -44.900
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -553.434315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.434315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.579436 (E_RNA)
where:
Base-Base interactions energy: -396.627
where: short stacking energy: -154.523
Base-Backbone interact. energy: -0.019
local terms energy: -156.933260
where:
bonds (distance) C4'-P energy: -27.515
bonds (distance) P-C4' energy: -33.022
flat angles C4'-P-C4' energy: -32.245
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -44.194
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: 6, replica: 4
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -532.504097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.504097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.039092 (E_RNA)
where:
Base-Base interactions energy: -384.235
where: short stacking energy: -151.274
Base-Backbone interact. energy: -0.096
local terms energy: -149.708413
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -29.288
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -47.708
Dist. restrs. and SS energy: 1.535 (S_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: 448
Temperature: 1.200000
Total energy: -529.378780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.378780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.270886 (E_RNA)
where:
Base-Base interactions energy: -387.049
where: short stacking energy: -147.294
Base-Backbone interact. energy: -0.071
local terms energy: -143.150245
where:
bonds (distance) C4'-P energy: -28.935
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -23.490
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -38.654
Dist. restrs. and SS energy: 0.892 (S_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: 448
Temperature: 1.250000
Total energy: -523.542238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.542238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.079169 (E_RNA)
where:
Base-Base interactions energy: -392.112
where: short stacking energy: -151.289
Base-Backbone interact. energy: -0.584
local terms energy: -132.478218
where:
bonds (distance) C4'-P energy: -12.570
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -44.864
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -532.686821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.686821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.827113 (E_RNA)
where:
Base-Base interactions energy: -393.949
where: short stacking energy: -151.095
Base-Backbone interact. energy: -0.241
local terms energy: -138.637249
where:
bonds (distance) C4'-P energy: -19.520
bonds (distance) P-C4' energy: -26.150
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -15.972
tors. eta vs tors. theta energy: -44.658
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -497.586338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.586338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.046276 (E_RNA)
where:
Base-Base interactions energy: -370.578
where: short stacking energy: -138.314
Base-Backbone interact. energy: -0.134
local terms energy: -127.333957
where:
bonds (distance) C4'-P energy: -21.848
bonds (distance) P-C4' energy: -22.835
flat angles C4'-P-C4' energy: -24.221
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -39.658
Dist. restrs. and SS energy: 0.460 (S_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: 449
Temperature: 0.900000
Total energy: -590.686784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.686784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.736016 (E_RNA)
where:
Base-Base interactions energy: -423.721
where: short stacking energy: -171.284
Base-Backbone interact. energy: -0.001
local terms energy: -167.014374
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -35.043
flat angles P-C4'-P energy: -23.697
tors. eta vs tors. theta energy: -51.290
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -588.383005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.383005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.522636 (E_RNA)
where:
Base-Base interactions energy: -427.905
where: short stacking energy: -165.842
Base-Backbone interact. energy: -0.165
local terms energy: -160.825728
where:
bonds (distance) C4'-P energy: -29.119
bonds (distance) P-C4' energy: -29.202
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -48.948
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -582.367442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.367442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.686438 (E_RNA)
where:
Base-Base interactions energy: -412.580
where: short stacking energy: -163.420
Base-Backbone interact. energy: -0.158
local terms energy: -170.471018
where:
bonds (distance) C4'-P energy: -31.914
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -33.596
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -51.707
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -576.955242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.955242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.162771 (E_RNA)
where:
Base-Base interactions energy: -411.106
where: short stacking energy: -162.371
Base-Backbone interact. energy: -0.005
local terms energy: -166.051705
where:
bonds (distance) C4'-P energy: -30.515
bonds (distance) P-C4' energy: -28.689
flat angles C4'-P-C4' energy: -34.149
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -49.060
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -547.111849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.111849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.385432 (E_RNA)
where:
Base-Base interactions energy: -402.297
where: short stacking energy: -154.960
Base-Backbone interact. energy: -0.012
local terms energy: -145.076063
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -26.315
flat angles C4'-P-C4' energy: -28.112
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -43.241
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -549.209157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.209157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.610771 (E_RNA)
where:
Base-Base interactions energy: -391.907
where: short stacking energy: -150.860
Base-Backbone interact. energy: -0.004
local terms energy: -157.699917
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -33.952
flat angles P-C4'-P energy: -18.422
tors. eta vs tors. theta energy: -48.047
Dist. restrs. and SS energy: 0.402 (S_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: 449
Temperature: 1.200000
Total energy: -551.509440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.509440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.740794 (E_RNA)
where:
Base-Base interactions energy: -411.780
where: short stacking energy: -159.051
Base-Backbone interact. energy: -0.031
local terms energy: -139.929919
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -26.090
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -44.272
Dist. restrs. and SS energy: 0.231 (S_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: 449
Temperature: 1.250000
Total energy: -535.823899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.823899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.994023 (E_RNA)
where:
Base-Base interactions energy: -396.726
where: short stacking energy: -153.155
Base-Backbone interact. energy: -0.017
local terms energy: -139.250707
where:
bonds (distance) C4'-P energy: -23.800
bonds (distance) P-C4' energy: -20.236
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -18.095
tors. eta vs tors. theta energy: -46.224
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: 9, replica: 3
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -551.643904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.643904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.117666 (E_RNA)
where:
Base-Base interactions energy: -386.309
where: short stacking energy: -153.113
Base-Backbone interact. energy: -0.503
local terms energy: -165.306066
where:
bonds (distance) C4'-P energy: -34.982
bonds (distance) P-C4' energy: -28.671
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -45.890
Dist. restrs. and SS energy: 0.474 (S_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: 449
Temperature: 1.350000
Total energy: -505.763932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.763932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.074962 (E_RNA)
where:
Base-Base interactions energy: -381.286
where: short stacking energy: -144.700
Base-Backbone interact. energy: -0.293
local terms energy: -126.427787
where:
bonds (distance) C4'-P energy: -21.113
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -19.744
flat angles P-C4'-P energy: -17.843
tors. eta vs tors. theta energy: -40.777
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -583.866725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.866725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.082220 (E_RNA)
where:
Base-Base interactions energy: -425.499
where: short stacking energy: -171.792
Base-Backbone interact. energy: -0.001
local terms energy: -159.991222
where:
bonds (distance) C4'-P energy: -29.567
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -21.976
tors. eta vs tors. theta energy: -50.726
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -591.230396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.230396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.657180 (E_RNA)
where:
Base-Base interactions energy: -433.054
where: short stacking energy: -169.475
Base-Backbone interact. energy: -0.041
local terms energy: -158.710300
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -25.328
flat angles C4'-P-C4' energy: -32.874
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -49.673
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -575.134343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.134343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.629561 (E_RNA)
where:
Base-Base interactions energy: -419.137
where: short stacking energy: -169.664
Base-Backbone interact. energy: -0.240
local terms energy: -156.512807
where:
bonds (distance) C4'-P energy: -26.771
bonds (distance) P-C4' energy: -23.074
flat angles C4'-P-C4' energy: -34.343
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -49.721
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -561.517089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.517089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.679903 (E_RNA)
where:
Base-Base interactions energy: -418.089
where: short stacking energy: -167.787
Base-Backbone interact. energy: -0.001
local terms energy: -143.589787
where:
bonds (distance) C4'-P energy: -22.121
bonds (distance) P-C4' energy: -23.206
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -559.402651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.402651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.986721 (E_RNA)
where:
Base-Base interactions energy: -403.983
where: short stacking energy: -154.236
Base-Backbone interact. energy: 0.907
local terms energy: -156.910013
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -25.761
flat angles C4'-P-C4' energy: -35.761
flat angles P-C4'-P energy: -25.437
tors. eta vs tors. theta energy: -44.362
Dist. restrs. and SS energy: 0.584 (S_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: 450
Temperature: 1.150000
Total energy: -556.761998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.761998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.982808 (E_RNA)
where:
Base-Base interactions energy: -408.235
where: short stacking energy: -158.823
Base-Backbone interact. energy: -0.001
local terms energy: -149.388695
where:
bonds (distance) C4'-P energy: -21.055
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -31.884
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -47.321
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -533.304022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.304022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.112297 (E_RNA)
where:
Base-Base interactions energy: -390.956
where: short stacking energy: -148.474
Base-Backbone interact. energy: -0.001
local terms energy: -143.791047
where:
bonds (distance) C4'-P energy: -23.429
bonds (distance) P-C4' energy: -16.972
flat angles C4'-P-C4' energy: -34.940
flat angles P-C4'-P energy: -25.988
tors. eta vs tors. theta energy: -42.462
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -531.422175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.422175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.770172 (E_RNA)
where:
Base-Base interactions energy: -396.466
where: short stacking energy: -153.343
Base-Backbone interact. energy: -0.409
local terms energy: -134.894595
where:
bonds (distance) C4'-P energy: -22.570
bonds (distance) P-C4' energy: -21.764
flat angles C4'-P-C4' energy: -31.390
flat angles P-C4'-P energy: -15.668
tors. eta vs tors. theta energy: -43.503
Dist. restrs. and SS energy: 0.348 (S_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: 450
Temperature: 1.300000
Total energy: -521.872802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.872802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.263956 (E_RNA)
where:
Base-Base interactions energy: -391.342
where: short stacking energy: -152.291
Base-Backbone interact. energy: -0.001
local terms energy: -131.537678
where:
bonds (distance) C4'-P energy: -20.365
bonds (distance) P-C4' energy: -25.449
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -44.819
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -521.667881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.667881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.341944 (E_RNA)
where:
Base-Base interactions energy: -380.180
where: short stacking energy: -150.146
Base-Backbone interact. energy: -0.251
local terms energy: -141.910768
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -18.112
flat angles C4'-P-C4' energy: -30.155
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -44.807
Dist. restrs. and SS energy: 0.674 (S_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: 451
Temperature: 0.900000
Total energy: -584.524254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.524254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.569301 (E_RNA)
where:
Base-Base interactions energy: -426.328
where: short stacking energy: -165.046
Base-Backbone interact. energy: -0.000
local terms energy: -158.240511
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -26.801
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -48.772
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: 2, replica: 6
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -587.054709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.054709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.141319 (E_RNA)
where:
Base-Base interactions energy: -422.892
where: short stacking energy: -163.367
Base-Backbone interact. energy: -0.000
local terms energy: -164.249117
where:
bonds (distance) C4'-P energy: -27.962
bonds (distance) P-C4' energy: -32.423
flat angles C4'-P-C4' energy: -30.037
flat angles P-C4'-P energy: -25.056
tors. eta vs tors. theta energy: -48.770
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -568.347120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.347120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.514487 (E_RNA)
where:
Base-Base interactions energy: -409.638
where: short stacking energy: -157.432
Base-Backbone interact. energy: -0.002
local terms energy: -160.280202
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -25.478
tors. eta vs tors. theta energy: -48.681
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -562.293593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.293593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.968991 (E_RNA)
where:
Base-Base interactions energy: -410.816
where: short stacking energy: -165.226
Base-Backbone interact. energy: -0.043
local terms energy: -152.110386
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -27.553
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -45.595
Dist. restrs. and SS energy: 0.675 (S_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: 451
Temperature: 1.100000
Total energy: -548.322780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.322780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.610246 (E_RNA)
where:
Base-Base interactions energy: -408.064
where: short stacking energy: -162.049
Base-Backbone interact. energy: -0.241
local terms energy: -140.313431
where:
bonds (distance) C4'-P energy: -21.357
bonds (distance) P-C4' energy: -23.939
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -44.758
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -559.213239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.213239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.574284 (E_RNA)
where:
Base-Base interactions energy: -408.605
where: short stacking energy: -162.141
Base-Backbone interact. energy: -0.004
local terms energy: -150.965286
where:
bonds (distance) C4'-P energy: -22.426
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -49.117
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -561.307501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.307501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.406945 (E_RNA)
where:
Base-Base interactions energy: -414.975
where: short stacking energy: -164.516
Base-Backbone interact. energy: -0.001
local terms energy: -146.806114
where:
bonds (distance) C4'-P energy: -20.653
bonds (distance) P-C4' energy: -21.543
flat angles C4'-P-C4' energy: -35.298
flat angles P-C4'-P energy: -19.468
tors. eta vs tors. theta energy: -49.844
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -537.143975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.143975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.711860 (E_RNA)
where:
Base-Base interactions energy: -395.531
where: short stacking energy: -150.397
Base-Backbone interact. energy: -0.007
local terms energy: -144.185693
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -24.787
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -20.190
tors. eta vs tors. theta energy: -45.014
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -513.712425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.712425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.002861 (E_RNA)
where:
Base-Base interactions energy: -379.013
where: short stacking energy: -143.103
Base-Backbone interact. energy: -0.071
local terms energy: -135.089443
where:
bonds (distance) C4'-P energy: -30.557
bonds (distance) P-C4' energy: -23.244
flat angles C4'-P-C4' energy: -25.167
flat angles P-C4'-P energy: -18.000
tors. eta vs tors. theta energy: -38.121
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -530.000436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.000436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.174362 (E_RNA)
where:
Base-Base interactions energy: -393.821
where: short stacking energy: -148.788
Base-Backbone interact. energy: -0.058
local terms energy: -136.294995
where:
bonds (distance) C4'-P energy: -17.564
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -26.901
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -43.370
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: 1, replica: 6
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -590.835556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.835556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.052397 (E_RNA)
where:
Base-Base interactions energy: -425.819
where: short stacking energy: -167.509
Base-Backbone interact. energy: -0.002
local terms energy: -165.231849
where:
bonds (distance) C4'-P energy: -31.248
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -50.928
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: 2, replica: 2
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -585.569985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.569985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.708360 (E_RNA)
where:
Base-Base interactions energy: -426.647
where: short stacking energy: -167.312
Base-Backbone interact. energy: -0.446
local terms energy: -158.615451
where:
bonds (distance) C4'-P energy: -21.322
bonds (distance) P-C4' energy: -24.570
flat angles C4'-P-C4' energy: -34.290
flat angles P-C4'-P energy: -27.305
tors. eta vs tors. theta energy: -51.128
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -573.364033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.364033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.603116 (E_RNA)
where:
Base-Base interactions energy: -411.985
where: short stacking energy: -164.111
Base-Backbone interact. energy: -0.211
local terms energy: -162.127905
where:
bonds (distance) C4'-P energy: -31.666
bonds (distance) P-C4' energy: -23.747
flat angles C4'-P-C4' energy: -32.911
flat angles P-C4'-P energy: -25.195
tors. eta vs tors. theta energy: -48.608
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -562.231771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.231771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.868826 (E_RNA)
where:
Base-Base interactions energy: -411.772
where: short stacking energy: -163.924
Base-Backbone interact. energy: -0.002
local terms energy: -151.094978
where:
bonds (distance) C4'-P energy: -29.776
bonds (distance) P-C4' energy: -23.527
flat angles C4'-P-C4' energy: -29.213
flat angles P-C4'-P energy: -20.536
tors. eta vs tors. theta energy: -48.042
Dist. restrs. and SS energy: 0.637 (S_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: 452
Temperature: 1.100000
Total energy: -564.438441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.438441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.523505 (E_RNA)
where:
Base-Base interactions energy: -416.500
where: short stacking energy: -166.829
Base-Backbone interact. energy: -0.025
local terms energy: -148.640254
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -28.999
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -46.851
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -547.795918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.795918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.989751 (E_RNA)
where:
Base-Base interactions energy: -403.104
where: short stacking energy: -150.436
Base-Backbone interact. energy: -0.420
local terms energy: -144.465139
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -24.065
flat angles C4'-P-C4' energy: -32.385
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -44.967
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -540.618174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.618174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.703788 (E_RNA)
where:
Base-Base interactions energy: -388.959
where: short stacking energy: -153.031
Base-Backbone interact. energy: 0.514
local terms energy: -152.673076
where:
bonds (distance) C4'-P energy: -23.588
bonds (distance) P-C4' energy: -27.911
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -23.371
tors. eta vs tors. theta energy: -45.039
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -542.242414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.242414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.436270 (E_RNA)
where:
Base-Base interactions energy: -392.318
where: short stacking energy: -152.446
Base-Backbone interact. energy: -0.245
local terms energy: -149.874054
where:
bonds (distance) C4'-P energy: -27.958
bonds (distance) P-C4' energy: -20.182
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -21.796
tors. eta vs tors. theta energy: -47.311
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -530.589855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.589855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.022613 (E_RNA)
where:
Base-Base interactions energy: -385.072
where: short stacking energy: -142.956
Base-Backbone interact. energy: -0.443
local terms energy: -145.507170
where:
bonds (distance) C4'-P energy: -22.035
bonds (distance) P-C4' energy: -32.522
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -17.191
tors. eta vs tors. theta energy: -40.802
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -507.695881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.695881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.953848 (E_RNA)
where:
Base-Base interactions energy: -378.915
where: short stacking energy: -146.239
Base-Backbone interact. energy: -0.064
local terms energy: -128.975294
where:
bonds (distance) C4'-P energy: -13.356
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -6.680
tors. eta vs tors. theta energy: -46.348
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -596.764920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.764920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.065062 (E_RNA)
where:
Base-Base interactions energy: -430.801
where: short stacking energy: -173.307
Base-Backbone interact. energy: -0.445
local terms energy: -165.818360
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -33.390
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -48.979
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -583.003126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.003126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.213672 (E_RNA)
where:
Base-Base interactions energy: -421.407
where: short stacking energy: -166.470
Base-Backbone interact. energy: -0.007
local terms energy: -164.116477
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -32.589
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -21.928
tors. eta vs tors. theta energy: -49.697
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -578.799980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.799980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.025242 (E_RNA)
where:
Base-Base interactions energy: -421.607
where: short stacking energy: -160.891
Base-Backbone interact. energy: -0.000
local terms energy: -157.417899
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -32.734
flat angles C4'-P-C4' energy: -27.706
flat angles P-C4'-P energy: -21.848
tors. eta vs tors. theta energy: -47.307
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: 4, replica: 1
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -557.075624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.075624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.268615 (E_RNA)
where:
Base-Base interactions energy: -414.651
where: short stacking energy: -164.106
Base-Backbone interact. energy: -0.001
local terms energy: -142.616447
where:
bonds (distance) C4'-P energy: -11.801
bonds (distance) P-C4' energy: -31.391
flat angles C4'-P-C4' energy: -32.999
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -43.902
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -558.531006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.531006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.043845 (E_RNA)
where:
Base-Base interactions energy: -403.114
where: short stacking energy: -156.639
Base-Backbone interact. energy: -0.252
local terms energy: -155.677583
where:
bonds (distance) C4'-P energy: -28.945
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -29.738
flat angles P-C4'-P energy: -20.234
tors. eta vs tors. theta energy: -46.297
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -552.222471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.222471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.502376 (E_RNA)
where:
Base-Base interactions energy: -409.929
where: short stacking energy: -157.208
Base-Backbone interact. energy: -0.219
local terms energy: -142.843624
where:
bonds (distance) C4'-P energy: -21.447
bonds (distance) P-C4' energy: -22.985
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -42.894
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -543.174834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.174834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.500111 (E_RNA)
where:
Base-Base interactions energy: -397.541
where: short stacking energy: -155.306
Base-Backbone interact. energy: -0.791
local terms energy: -145.410596
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -20.729
flat angles C4'-P-C4' energy: -26.153
flat angles P-C4'-P energy: -23.786
tors. eta vs tors. theta energy: -47.162
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -541.724862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.724862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.069390 (E_RNA)
where:
Base-Base interactions energy: -399.613
where: short stacking energy: -159.307
Base-Backbone interact. energy: -0.002
local terms energy: -142.454423
where:
bonds (distance) C4'-P energy: -9.266
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -49.637
Dist. restrs. and SS energy: 0.345 (S_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: 453
Temperature: 1.300000
Total energy: -535.874034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.874034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.188568 (E_RNA)
where:
Base-Base interactions energy: -389.136
where: short stacking energy: -149.018
Base-Backbone interact. energy: -0.174
local terms energy: -146.878495
where:
bonds (distance) C4'-P energy: -27.132
bonds (distance) P-C4' energy: -23.722
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -44.612
Dist. restrs. and SS energy: 0.315 (S_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: 453
Temperature: 1.350000
Total energy: -516.496230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.496230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.856127 (E_RNA)
where:
Base-Base interactions energy: -383.864
where: short stacking energy: -141.929
Base-Backbone interact. energy: -0.673
local terms energy: -132.319210
where:
bonds (distance) C4'-P energy: -13.745
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -17.109
tors. eta vs tors. theta energy: -44.823
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -588.242156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.242156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.440691 (E_RNA)
where:
Base-Base interactions energy: -421.130
where: short stacking energy: -168.550
Base-Backbone interact. energy: 0.286
local terms energy: -168.002623
where:
bonds (distance) C4'-P energy: -30.314
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -32.860
flat angles P-C4'-P energy: -24.779
tors. eta vs tors. theta energy: -51.413
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -579.161427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.161427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.265343 (E_RNA)
where:
Base-Base interactions energy: -417.324
where: short stacking energy: -166.082
Base-Backbone interact. energy: -0.002
local terms energy: -161.938970
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -48.154
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -564.462330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.462330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.558620 (E_RNA)
where:
Base-Base interactions energy: -410.944
where: short stacking energy: -160.023
Base-Backbone interact. energy: -0.003
local terms energy: -153.611548
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -18.815
tors. eta vs tors. theta energy: -47.966
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: 2
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -580.186829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.186829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.405873 (E_RNA)
where:
Base-Base interactions energy: -415.726
where: short stacking energy: -159.494
Base-Backbone interact. energy: -0.003
local terms energy: -165.419394
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -24.868
flat angles C4'-P-C4' energy: -34.165
flat angles P-C4'-P energy: -30.057
tors. eta vs tors. theta energy: -50.086
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -564.096281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.096281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.329529 (E_RNA)
where:
Base-Base interactions energy: -408.477
where: short stacking energy: -155.851
Base-Backbone interact. energy: -0.005
local terms energy: -156.232828
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -33.831
flat angles P-C4'-P energy: -19.747
tors. eta vs tors. theta energy: -45.990
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -549.192615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.192615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.683004 (E_RNA)
where:
Base-Base interactions energy: -413.444
where: short stacking energy: -168.065
Base-Backbone interact. energy: -0.050
local terms energy: -136.189792
where:
bonds (distance) C4'-P energy: -17.714
bonds (distance) P-C4' energy: -25.022
flat angles C4'-P-C4' energy: -28.889
flat angles P-C4'-P energy: -16.052
tors. eta vs tors. theta energy: -48.513
Dist. restrs. and SS energy: 0.490 (S_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: 454
Temperature: 1.200000
Total energy: -556.908718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.908718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.235571 (E_RNA)
where:
Base-Base interactions energy: -411.748
where: short stacking energy: -157.857
Base-Backbone interact. energy: -0.002
local terms energy: -145.485330
where:
bonds (distance) C4'-P energy: -17.769
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -46.278
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: 8, replica: 5
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -532.669637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.669637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.131862 (E_RNA)
where:
Base-Base interactions energy: -392.640
where: short stacking energy: -153.712
Base-Backbone interact. energy: -0.157
local terms energy: -140.334422
where:
bonds (distance) C4'-P energy: -20.795
bonds (distance) P-C4' energy: -21.293
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -46.680
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -524.231879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.231879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.136444 (E_RNA)
where:
Base-Base interactions energy: -378.341
where: short stacking energy: -147.865
Base-Backbone interact. energy: -0.240
local terms energy: -146.555608
where:
bonds (distance) C4'-P energy: -22.695
bonds (distance) P-C4' energy: -30.971
flat angles C4'-P-C4' energy: -25.842
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -44.594
Dist. restrs. and SS energy: 0.905 (S_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: 454
Temperature: 1.350000
Total energy: -504.801828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.801828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.508184 (E_RNA)
where:
Base-Base interactions energy: -381.204
where: short stacking energy: -149.465
Base-Backbone interact. energy: -0.624
local terms energy: -123.679652
where:
bonds (distance) C4'-P energy: -13.554
bonds (distance) P-C4' energy: -27.505
flat angles C4'-P-C4' energy: -27.379
flat angles P-C4'-P energy: -17.078
tors. eta vs tors. theta energy: -38.164
Dist. restrs. and SS energy: 0.706 (S_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: 455
Temperature: 0.900000
Total energy: -585.108742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.108742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.287329 (E_RNA)
where:
Base-Base interactions energy: -421.168
where: short stacking energy: -164.080
Base-Backbone interact. energy: -0.172
local terms energy: -164.076253
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -35.061
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -48.402
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -587.562527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.562527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.744939 (E_RNA)
where:
Base-Base interactions energy: -434.323
where: short stacking energy: -174.141
Base-Backbone interact. energy: -0.008
local terms energy: -153.413868
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -24.968
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -588.329113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.329113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.695246 (E_RNA)
where:
Base-Base interactions energy: -426.086
where: short stacking energy: -168.680
Base-Backbone interact. energy: -0.072
local terms energy: -162.537681
where:
bonds (distance) C4'-P energy: -32.644
bonds (distance) P-C4' energy: -30.172
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -20.840
tors. eta vs tors. theta energy: -45.839
Dist. restrs. and SS energy: 0.366 (S_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: 455
Temperature: 1.050000
Total energy: -573.359216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.359216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.528554 (E_RNA)
where:
Base-Base interactions energy: -416.011
where: short stacking energy: -168.109
Base-Backbone interact. energy: -0.026
local terms energy: -157.492090
where:
bonds (distance) C4'-P energy: -26.328
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -35.889
flat angles P-C4'-P energy: -27.266
tors. eta vs tors. theta energy: -50.540
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -562.972832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.972832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.412385 (E_RNA)
where:
Base-Base interactions energy: -412.889
where: short stacking energy: -165.836
Base-Backbone interact. energy: -0.000
local terms energy: -150.523039
where:
bonds (distance) C4'-P energy: -15.851
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -33.686
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -50.039
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -547.655785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.655785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.130480 (E_RNA)
where:
Base-Base interactions energy: -400.002
where: short stacking energy: -156.748
Base-Backbone interact. energy: -0.320
local terms energy: -147.808222
where:
bonds (distance) C4'-P energy: -20.780
bonds (distance) P-C4' energy: -29.505
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -45.573
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -542.915021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.915021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.112828 (E_RNA)
where:
Base-Base interactions energy: -395.840
where: short stacking energy: -147.543
Base-Backbone interact. energy: -0.003
local terms energy: -147.270193
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -23.640
flat angles C4'-P-C4' energy: -33.876
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -45.182
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -536.245508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.245508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.113239 (E_RNA)
where:
Base-Base interactions energy: -389.025
where: short stacking energy: -152.162
Base-Backbone interact. energy: -0.002
local terms energy: -148.086506
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -43.815
Dist. restrs. and SS energy: 0.868 (S_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: 455
Temperature: 1.300000
Total energy: -520.222191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.222191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.363448 (E_RNA)
where:
Base-Base interactions energy: -387.975
where: short stacking energy: -151.524
Base-Backbone interact. energy: -0.096
local terms energy: -132.437056
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -21.120
flat angles C4'-P-C4' energy: -26.507
flat angles P-C4'-P energy: -19.761
tors. eta vs tors. theta energy: -40.181
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -520.783474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.783474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.006984 (E_RNA)
where:
Base-Base interactions energy: -375.201
where: short stacking energy: -144.039
Base-Backbone interact. energy: -0.163
local terms energy: -146.662447
where:
bonds (distance) C4'-P energy: -20.485
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -30.932
flat angles P-C4'-P energy: -19.910
tors. eta vs tors. theta energy: -44.830
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -582.787149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.787149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.854580 (E_RNA)
where:
Base-Base interactions energy: -421.475
where: short stacking energy: -168.725
Base-Backbone interact. energy: -0.200
local terms energy: -161.875177
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -25.817
flat angles C4'-P-C4' energy: -33.944
flat angles P-C4'-P energy: -26.414
tors. eta vs tors. theta energy: -48.559
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -571.548422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.548422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.682197 (E_RNA)
where:
Base-Base interactions energy: -411.504
where: short stacking energy: -165.676
Base-Backbone interact. energy: -0.005
local terms energy: -161.021851
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -49.421
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -574.956466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.956466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.149663 (E_RNA)
where:
Base-Base interactions energy: -419.909
where: short stacking energy: -162.567
Base-Backbone interact. energy: -0.002
local terms energy: -155.273043
where:
bonds (distance) C4'-P energy: -24.138
bonds (distance) P-C4' energy: -30.641
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -44.973
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -569.531844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.531844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.692295 (E_RNA)
where:
Base-Base interactions energy: -417.431
where: short stacking energy: -161.084
Base-Backbone interact. energy: -0.003
local terms energy: -152.258052
where:
bonds (distance) C4'-P energy: -21.752
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -31.014
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -45.165
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: 5, replica: 4
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -562.263563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.263563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.517524 (E_RNA)
where:
Base-Base interactions energy: -406.207
where: short stacking energy: -157.294
Base-Backbone interact. energy: -0.023
local terms energy: -156.287197
where:
bonds (distance) C4'-P energy: -30.934
bonds (distance) P-C4' energy: -23.841
flat angles C4'-P-C4' energy: -31.615
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -47.296
Dist. restrs. and SS energy: 0.254 (S_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: 456
Temperature: 1.150000
Total energy: -564.576799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.576799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.735213 (E_RNA)
where:
Base-Base interactions energy: -412.539
where: short stacking energy: -163.752
Base-Backbone interact. energy: -0.004
local terms energy: -152.192559
where:
bonds (distance) C4'-P energy: -25.597
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -29.415
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -48.977
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -542.447426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.447426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.489467 (E_RNA)
where:
Base-Base interactions energy: -406.617
where: short stacking energy: -158.584
Base-Backbone interact. energy: -0.026
local terms energy: -135.846521
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -20.159
flat angles C4'-P-C4' energy: -26.521
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -42.087
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -549.034432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.034432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.245711 (E_RNA)
where:
Base-Base interactions energy: -396.392
where: short stacking energy: -155.780
Base-Backbone interact. energy: -0.004
local terms energy: -152.849685
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -46.649
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -538.754145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.754145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.051442 (E_RNA)
where:
Base-Base interactions energy: -394.634
where: short stacking energy: -152.553
Base-Backbone interact. energy: -0.033
local terms energy: -145.505302
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -24.510
tors. eta vs tors. theta energy: -42.768
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -512.317226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.317226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.790592 (E_RNA)
where:
Base-Base interactions energy: -379.065
where: short stacking energy: -146.425
Base-Backbone interact. energy: -0.008
local terms energy: -133.717496
where:
bonds (distance) C4'-P energy: -23.661
bonds (distance) P-C4' energy: -16.831
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -44.797
Dist. restrs. and SS energy: 0.473 (S_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: 457
Temperature: 0.900000
Total energy: -589.248482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.248482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.472446 (E_RNA)
where:
Base-Base interactions energy: -431.920
where: short stacking energy: -167.378
Base-Backbone interact. energy: -0.223
local terms energy: -158.407434
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -27.478
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -588.837419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.837419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.879700 (E_RNA)
where:
Base-Base interactions energy: -430.516
where: short stacking energy: -171.671
Base-Backbone interact. energy: -0.078
local terms energy: -158.285365
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -28.459
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -23.406
tors. eta vs tors. theta energy: -49.805
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: 10
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -569.873746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.873746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.076860 (E_RNA)
where:
Base-Base interactions energy: -412.186
where: short stacking energy: -156.904
Base-Backbone interact. energy: -0.001
local terms energy: -158.125373
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -29.423
flat angles C4'-P-C4' energy: -33.785
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -45.369
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -559.807227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.807227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.117375 (E_RNA)
where:
Base-Base interactions energy: -409.825
where: short stacking energy: -162.135
Base-Backbone interact. energy: -0.005
local terms energy: -150.288290
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -29.846
flat angles P-C4'-P energy: -20.826
tors. eta vs tors. theta energy: -49.134
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -564.097062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.097062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.495166 (E_RNA)
where:
Base-Base interactions energy: -416.766
where: short stacking energy: -161.321
Base-Backbone interact. energy: -0.431
local terms energy: -147.297828
where:
bonds (distance) C4'-P energy: -23.944
bonds (distance) P-C4' energy: -26.798
flat angles C4'-P-C4' energy: -30.712
flat angles P-C4'-P energy: -19.377
tors. eta vs tors. theta energy: -46.467
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -535.591039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.591039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.347859 (E_RNA)
where:
Base-Base interactions energy: -389.449
where: short stacking energy: -148.172
Base-Backbone interact. energy: -0.002
local terms energy: -146.896944
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -25.150
flat angles C4'-P-C4' energy: -28.128
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -44.633
Dist. restrs. and SS energy: 0.757 (S_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: 457
Temperature: 1.200000
Total energy: -538.801437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.801437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.508158 (E_RNA)
where:
Base-Base interactions energy: -393.717
where: short stacking energy: -159.407
Base-Backbone interact. energy: 0.126
local terms energy: -146.468423
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -24.812
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -20.541
tors. eta vs tors. theta energy: -46.845
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -524.254205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.254205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.750280 (E_RNA)
where:
Base-Base interactions energy: -395.491
where: short stacking energy: -147.103
Base-Backbone interact. energy: -0.126
local terms energy: -129.133700
where:
bonds (distance) C4'-P energy: -23.342
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -26.060
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -43.702
Dist. restrs. and SS energy: 0.496 (S_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: 457
Temperature: 1.300000
Total energy: -525.221893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.221893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.895023 (E_RNA)
where:
Base-Base interactions energy: -389.748
where: short stacking energy: -151.508
Base-Backbone interact. energy: -0.496
local terms energy: -137.067353
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -26.384
flat angles C4'-P-C4' energy: -27.302
flat angles P-C4'-P energy: -11.275
tors. eta vs tors. theta energy: -43.490
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -515.135694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.135694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.293343 (E_RNA)
where:
Base-Base interactions energy: -392.416
where: short stacking energy: -155.755
Base-Backbone interact. energy: 0.715
local terms energy: -123.592672
where:
bonds (distance) C4'-P energy: -11.811
bonds (distance) P-C4' energy: -22.065
flat angles C4'-P-C4' energy: -31.695
flat angles P-C4'-P energy: -14.618
tors. eta vs tors. theta energy: -43.404
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -594.823934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.823934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.953697 (E_RNA)
where:
Base-Base interactions energy: -427.722
where: short stacking energy: -167.597
Base-Backbone interact. energy: -0.102
local terms energy: -167.130306
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -31.819
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -25.762
tors. eta vs tors. theta energy: -48.969
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -576.438499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.438499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.553014 (E_RNA)
where:
Base-Base interactions energy: -413.340
where: short stacking energy: -163.166
Base-Backbone interact. energy: -0.002
local terms energy: -163.688705
where:
bonds (distance) C4'-P energy: -30.081
bonds (distance) P-C4' energy: -28.317
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -27.982
tors. eta vs tors. theta energy: -46.578
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -581.515960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.515960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.859734 (E_RNA)
where:
Base-Base interactions energy: -421.250
where: short stacking energy: -160.874
Base-Backbone interact. energy: -0.001
local terms energy: -161.602011
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -33.014
flat angles C4'-P-C4' energy: -33.864
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -563.686294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.686294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.925378 (E_RNA)
where:
Base-Base interactions energy: -404.177
where: short stacking energy: -156.198
Base-Backbone interact. energy: 0.253
local terms energy: -160.001172
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -34.019
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -19.463
tors. eta vs tors. theta energy: -49.151
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -548.417957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.417957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.773485 (E_RNA)
where:
Base-Base interactions energy: -401.273
where: short stacking energy: -156.926
Base-Backbone interact. energy: -0.193
local terms energy: -147.307703
where:
bonds (distance) C4'-P energy: -23.228
bonds (distance) P-C4' energy: -27.970
flat angles C4'-P-C4' energy: -28.013
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -47.280
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -549.981643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.981643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.224820 (E_RNA)
where:
Base-Base interactions energy: -398.207
where: short stacking energy: -152.570
Base-Backbone interact. energy: -0.091
local terms energy: -152.433786
where:
bonds (distance) C4'-P energy: -26.092
bonds (distance) P-C4' energy: -25.560
flat angles C4'-P-C4' energy: -33.973
flat angles P-C4'-P energy: -19.702
tors. eta vs tors. theta energy: -47.107
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -544.555045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.555045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.133350 (E_RNA)
where:
Base-Base interactions energy: -401.328
where: short stacking energy: -160.666
Base-Backbone interact. energy: -0.022
local terms energy: -144.379964
where:
bonds (distance) C4'-P energy: -22.078
bonds (distance) P-C4' energy: -23.683
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -46.699
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -531.030899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.030899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.189509 (E_RNA)
where:
Base-Base interactions energy: -388.366
where: short stacking energy: -151.986
Base-Backbone interact. energy: -0.655
local terms energy: -143.435790
where:
bonds (distance) C4'-P energy: -19.454
bonds (distance) P-C4' energy: -29.489
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -42.987
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -524.459324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.459324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.839263 (E_RNA)
where:
Base-Base interactions energy: -385.063
where: short stacking energy: -149.097
Base-Backbone interact. energy: -0.008
local terms energy: -139.768279
where:
bonds (distance) C4'-P energy: -15.362
bonds (distance) P-C4' energy: -24.388
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -45.316
Dist. restrs. and SS energy: 0.380 (S_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: 458
Temperature: 1.350000
Total energy: -527.549515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.549515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.954926 (E_RNA)
where:
Base-Base interactions energy: -387.180
where: short stacking energy: -145.621
Base-Backbone interact. energy: -0.062
local terms energy: -140.770873
where:
bonds (distance) C4'-P energy: -23.934
bonds (distance) P-C4' energy: -24.465
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -42.832
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -591.990224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.990224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.299345 (E_RNA)
where:
Base-Base interactions energy: -423.084
where: short stacking energy: -165.455
Base-Backbone interact. energy: -0.001
local terms energy: -169.213595
where:
bonds (distance) C4'-P energy: -31.582
bonds (distance) P-C4' energy: -29.029
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -49.098
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: 2, replica: 10
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -585.561880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.561880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.023399 (E_RNA)
where:
Base-Base interactions energy: -424.695
where: short stacking energy: -172.220
Base-Backbone interact. energy: -1.002
local terms energy: -160.526619
where:
bonds (distance) C4'-P energy: -27.505
bonds (distance) P-C4' energy: -27.581
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -50.320
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -569.369725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.369725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.562432 (E_RNA)
where:
Base-Base interactions energy: -421.472
where: short stacking energy: -161.684
Base-Backbone interact. energy: -0.000
local terms energy: -152.556168
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -21.173
flat angles C4'-P-C4' energy: -34.761
flat angles P-C4'-P energy: -19.377
tors. eta vs tors. theta energy: -47.607
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.466 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -567.598791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.598791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.063859 (E_RNA)
where:
Base-Base interactions energy: -405.922
where: short stacking energy: -155.101
Base-Backbone interact. energy: -0.031
local terms energy: -162.111247
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -48.293
Dist. restrs. and SS energy: 0.465 (S_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: 459
Temperature: 1.100000
Total energy: -554.139638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.139638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.333798 (E_RNA)
where:
Base-Base interactions energy: -404.349
where: short stacking energy: -153.777
Base-Backbone interact. energy: 2.551
local terms energy: -152.536113
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -23.363
tors. eta vs tors. theta energy: -47.518
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -548.249773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.249773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.447560 (E_RNA)
where:
Base-Base interactions energy: -399.559
where: short stacking energy: -150.664
Base-Backbone interact. energy: -0.195
local terms energy: -148.694477
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -42.427
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -542.351808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.351808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.556912 (E_RNA)
where:
Base-Base interactions energy: -395.563
where: short stacking energy: -146.715
Base-Backbone interact. energy: -0.026
local terms energy: -146.968532
where:
bonds (distance) C4'-P energy: -19.656
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -23.997
tors. eta vs tors. theta energy: -42.549
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -538.857820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.857820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.071654 (E_RNA)
where:
Base-Base interactions energy: -406.021
where: short stacking energy: -160.804
Base-Backbone interact. energy: -0.001
local terms energy: -133.050011
where:
bonds (distance) C4'-P energy: -23.725
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -14.380
tors. eta vs tors. theta energy: -46.288
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: 9, replica: 2
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -529.012035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.012035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.459981 (E_RNA)
where:
Base-Base interactions energy: -387.354
where: short stacking energy: -153.091
Base-Backbone interact. energy: -0.010
local terms energy: -142.637556
where:
bonds (distance) C4'-P energy: -23.906
bonds (distance) P-C4' energy: -25.247
flat angles C4'-P-C4' energy: -28.596
flat angles P-C4'-P energy: -19.455
tors. eta vs tors. theta energy: -45.434
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -528.096494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.096494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.468256 (E_RNA)
where:
Base-Base interactions energy: -389.912
where: short stacking energy: -150.919
Base-Backbone interact. energy: 2.942
local terms energy: -141.498081
where:
bonds (distance) C4'-P energy: -26.702
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -17.161
tors. eta vs tors. theta energy: -44.182
Dist. restrs. and SS energy: 0.372 (S_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: 460
Temperature: 0.900000
Total energy: -589.475491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.475491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.523438 (E_RNA)
where:
Base-Base interactions energy: -432.686
where: short stacking energy: -174.548
Base-Backbone interact. energy: -0.191
local terms energy: -157.910692
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -48.492
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -581.108124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.108124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.257325 (E_RNA)
where:
Base-Base interactions energy: -425.691
where: short stacking energy: -168.688
Base-Backbone interact. energy: -0.292
local terms energy: -155.274436
where:
bonds (distance) C4'-P energy: -23.755
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -29.813
flat angles P-C4'-P energy: -25.822
tors. eta vs tors. theta energy: -48.615
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -561.650379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.650379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.831223 (E_RNA)
where:
Base-Base interactions energy: -413.669
where: short stacking energy: -162.714
Base-Backbone interact. energy: -0.003
local terms energy: -148.159019
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -21.276
flat angles C4'-P-C4' energy: -30.505
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -48.412
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: 4, replica: 8
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -562.432206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.432206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.518493 (E_RNA)
where:
Base-Base interactions energy: -409.519
where: short stacking energy: -159.455
Base-Backbone interact. energy: -0.182
local terms energy: -153.190779
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -25.678
tors. eta vs tors. theta energy: -45.149
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -552.189779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.189779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.387017 (E_RNA)
where:
Base-Base interactions energy: -403.115
where: short stacking energy: -157.878
Base-Backbone interact. energy: -0.003
local terms energy: -149.268640
where:
bonds (distance) C4'-P energy: -26.597
bonds (distance) P-C4' energy: -23.638
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -24.802
tors. eta vs tors. theta energy: -43.603
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -544.896527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.896527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.207977 (E_RNA)
where:
Base-Base interactions energy: -391.186
where: short stacking energy: -154.425
Base-Backbone interact. energy: -0.037
local terms energy: -153.985373
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -27.716
flat angles P-C4'-P energy: -24.944
tors. eta vs tors. theta energy: -47.277
Dist. restrs. and SS energy: 0.311 (S_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: 460
Temperature: 1.200000
Total energy: -535.726393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.726393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.979907 (E_RNA)
where:
Base-Base interactions energy: -389.049
where: short stacking energy: -150.673
Base-Backbone interact. energy: -0.527
local terms energy: -146.890475
where:
bonds (distance) C4'-P energy: -27.803
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -15.241
tors. eta vs tors. theta energy: -44.425
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -532.503260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.503260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.695855 (E_RNA)
where:
Base-Base interactions energy: -402.954
where: short stacking energy: -160.417
Base-Backbone interact. energy: -0.124
local terms energy: -130.054105
where:
bonds (distance) C4'-P energy: -12.929
bonds (distance) P-C4' energy: -24.337
flat angles C4'-P-C4' energy: -29.232
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -47.021
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -532.449271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.449271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.465145 (E_RNA)
where:
Base-Base interactions energy: -394.134
where: short stacking energy: -150.686
Base-Backbone interact. energy: -0.176
local terms energy: -139.154733
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -26.433
flat angles C4'-P-C4' energy: -28.878
flat angles P-C4'-P energy: -19.260
tors. eta vs tors. theta energy: -46.512
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -515.539008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.539008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.234541 (E_RNA)
where:
Base-Base interactions energy: -386.421
where: short stacking energy: -146.712
Base-Backbone interact. energy: -0.139
local terms energy: -129.675226
where:
bonds (distance) C4'-P energy: -19.113
bonds (distance) P-C4' energy: -19.085
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -37.959
Dist. restrs. and SS energy: 0.696 (S_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: 461
Temperature: 0.900000
Total energy: -580.180683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.180683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.392558 (E_RNA)
where:
Base-Base interactions energy: -409.720
where: short stacking energy: -157.769
Base-Backbone interact. energy: -0.037
local terms energy: -171.441150
where:
bonds (distance) C4'-P energy: -32.854
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -31.640
flat angles P-C4'-P energy: -28.584
tors. eta vs tors. theta energy: -48.624
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -577.460766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.460766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.640442 (E_RNA)
where:
Base-Base interactions energy: -421.789
where: short stacking energy: -165.194
Base-Backbone interact. energy: -0.507
local terms energy: -155.344735
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -32.872
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -44.955
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -562.562603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.562603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.633472 (E_RNA)
where:
Base-Base interactions energy: -413.476
where: short stacking energy: -157.530
Base-Backbone interact. energy: -0.082
local terms energy: -149.075445
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -45.661
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -564.889367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.889367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.998522 (E_RNA)
where:
Base-Base interactions energy: -405.701
where: short stacking energy: -158.716
Base-Backbone interact. energy: -0.018
local terms energy: -159.280044
where:
bonds (distance) C4'-P energy: -30.989
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -34.863
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -44.193
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -557.886860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.886860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.298125 (E_RNA)
where:
Base-Base interactions energy: -409.001
where: short stacking energy: -159.331
Base-Backbone interact. energy: -0.004
local terms energy: -149.567407
where:
bonds (distance) C4'-P energy: -30.855
bonds (distance) P-C4' energy: -31.321
flat angles C4'-P-C4' energy: -26.648
flat angles P-C4'-P energy: -17.837
tors. eta vs tors. theta energy: -42.906
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -543.861536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.861536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.989086 (E_RNA)
where:
Base-Base interactions energy: -396.131
where: short stacking energy: -156.682
Base-Backbone interact. energy: -0.003
local terms energy: -148.619378
where:
bonds (distance) C4'-P energy: -21.683
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -47.211
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -552.046606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.046606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.534027 (E_RNA)
where:
Base-Base interactions energy: -410.353
where: short stacking energy: -162.239
Base-Backbone interact. energy: -0.009
local terms energy: -142.171456
where:
bonds (distance) C4'-P energy: -15.880
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -30.618
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -48.345
Dist. restrs. and SS energy: 0.487 (S_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: 461
Temperature: 1.250000
Total energy: -536.566842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.566842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.454931 (E_RNA)
where:
Base-Base interactions energy: -399.412
where: short stacking energy: -154.428
Base-Backbone interact. energy: -0.301
local terms energy: -137.741754
where:
bonds (distance) C4'-P energy: -22.685
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -14.474
tors. eta vs tors. theta energy: -46.729
Dist. restrs. and SS energy: 0.888 (S_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: 461
Temperature: 1.300000
Total energy: -540.258793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.258793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.435859 (E_RNA)
where:
Base-Base interactions energy: -389.478
where: short stacking energy: -143.112
Base-Backbone interact. energy: -0.280
local terms energy: -150.793120
where:
bonds (distance) C4'-P energy: -28.582
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -48.040
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -506.870524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.870524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.029919 (E_RNA)
where:
Base-Base interactions energy: -372.339
where: short stacking energy: -136.128
Base-Backbone interact. energy: -0.037
local terms energy: -135.746730
where:
bonds (distance) C4'-P energy: -24.787
bonds (distance) P-C4' energy: -21.605
flat angles C4'-P-C4' energy: -27.949
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -41.451
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -576.194234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.194234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.888072 (E_RNA)
where:
Base-Base interactions energy: -422.590
where: short stacking energy: -166.848
Base-Backbone interact. energy: -0.000
local terms energy: -154.340482
where:
bonds (distance) C4'-P energy: -23.226
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -29.856
flat angles P-C4'-P energy: -27.235
tors. eta vs tors. theta energy: -48.185
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -583.614689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.614689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.997448 (E_RNA)
where:
Base-Base interactions energy: -412.600
where: short stacking energy: -160.671
Base-Backbone interact. energy: -0.245
local terms energy: -171.152248
where:
bonds (distance) C4'-P energy: -30.702
bonds (distance) P-C4' energy: -34.367
flat angles C4'-P-C4' energy: -35.272
flat angles P-C4'-P energy: -22.654
tors. eta vs tors. theta energy: -48.158
Dist. restrs. and SS energy: 0.383 (S_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: 462
Temperature: 1.000000
Total energy: -574.285488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.285488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.504346 (E_RNA)
where:
Base-Base interactions energy: -414.750
where: short stacking energy: -161.387
Base-Backbone interact. energy: -0.004
local terms energy: -160.194356
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -26.269
flat angles C4'-P-C4' energy: -32.186
flat angles P-C4'-P energy: -26.674
tors. eta vs tors. theta energy: -48.467
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -555.109368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.109368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.561748 (E_RNA)
where:
Base-Base interactions energy: -409.550
where: short stacking energy: -155.961
Base-Backbone interact. energy: -0.001
local terms energy: -146.011022
where:
bonds (distance) C4'-P energy: -21.308
bonds (distance) P-C4' energy: -25.822
flat angles C4'-P-C4' energy: -28.986
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -46.135
Dist. restrs. and SS energy: 0.452 (S_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: 462
Temperature: 1.100000
Total energy: -555.955671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.955671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.051429 (E_RNA)
where:
Base-Base interactions energy: -410.060
where: short stacking energy: -151.986
Base-Backbone interact. energy: 1.019
local terms energy: -147.010982
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -23.421
flat angles C4'-P-C4' energy: -27.016
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -44.554
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: 6, replica: 8
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -554.325086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.325086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.681355 (E_RNA)
where:
Base-Base interactions energy: -404.476
where: short stacking energy: -158.458
Base-Backbone interact. energy: -0.290
local terms energy: -150.290220
where:
bonds (distance) C4'-P energy: -29.351
bonds (distance) P-C4' energy: -25.626
flat angles C4'-P-C4' energy: -28.621
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -43.680
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -546.777496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.777496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.987424 (E_RNA)
where:
Base-Base interactions energy: -398.780
where: short stacking energy: -155.030
Base-Backbone interact. energy: -0.304
local terms energy: -147.904095
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -42.655
Dist. restrs. and SS energy: 0.210 (S_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: 462
Temperature: 1.250000
Total energy: -538.679893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.679893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.257566 (E_RNA)
where:
Base-Base interactions energy: -395.718
where: short stacking energy: -150.810
Base-Backbone interact. energy: -0.002
local terms energy: -143.537189
where:
bonds (distance) C4'-P energy: -23.210
bonds (distance) P-C4' energy: -25.092
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -45.032
Dist. restrs. and SS energy: 0.578 (S_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: 462
Temperature: 1.300000
Total energy: -523.576450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.576450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.990077 (E_RNA)
where:
Base-Base interactions energy: -377.346
where: short stacking energy: -143.720
Base-Backbone interact. energy: -0.109
local terms energy: -146.811140
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -34.759
flat angles P-C4'-P energy: -19.020
tors. eta vs tors. theta energy: -45.726
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -517.851123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.851123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.251649 (E_RNA)
where:
Base-Base interactions energy: -380.006
where: short stacking energy: -141.486
Base-Backbone interact. energy: -0.288
local terms energy: -138.364146
where:
bonds (distance) C4'-P energy: -22.174
bonds (distance) P-C4' energy: -23.626
flat angles C4'-P-C4' energy: -27.153
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -45.288
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -572.491507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.491507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.958705 (E_RNA)
where:
Base-Base interactions energy: -416.630
where: short stacking energy: -165.296
Base-Backbone interact. energy: -0.014
local terms energy: -156.315310
where:
bonds (distance) C4'-P energy: -25.074
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -34.053
flat angles P-C4'-P energy: -23.671
tors. eta vs tors. theta energy: -44.923
Dist. restrs. and SS energy: 0.467 (S_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: 463
Temperature: 0.950000
Total energy: -581.905083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.905083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.141364 (E_RNA)
where:
Base-Base interactions energy: -424.031
where: short stacking energy: -166.250
Base-Backbone interact. energy: -0.435
local terms energy: -158.607384
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -23.720
flat angles C4'-P-C4' energy: -36.954
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -50.094
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -563.254234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.254234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.492671 (E_RNA)
where:
Base-Base interactions energy: -410.563
where: short stacking energy: -156.141
Base-Backbone interact. energy: -0.242
local terms energy: -152.688070
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -25.526
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -47.993
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -571.543576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.543576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.848236 (E_RNA)
where:
Base-Base interactions energy: -411.007
where: short stacking energy: -165.625
Base-Backbone interact. energy: -0.289
local terms energy: -161.857787
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -27.989
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -27.782
tors. eta vs tors. theta energy: -48.256
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -558.349964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.349964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.498732 (E_RNA)
where:
Base-Base interactions energy: -403.726
where: short stacking energy: -158.727
Base-Backbone interact. energy: -0.211
local terms energy: -154.561499
where:
bonds (distance) C4'-P energy: -24.335
bonds (distance) P-C4' energy: -25.805
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -23.615
tors. eta vs tors. theta energy: -49.239
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -562.372518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.372518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.601149 (E_RNA)
where:
Base-Base interactions energy: -402.842
where: short stacking energy: -157.996
Base-Backbone interact. energy: -0.295
local terms energy: -159.464036
where:
bonds (distance) C4'-P energy: -23.601
bonds (distance) P-C4' energy: -31.335
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -46.737
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -548.027181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.027181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.305314 (E_RNA)
where:
Base-Base interactions energy: -402.442
where: short stacking energy: -155.443
Base-Backbone interact. energy: -0.240
local terms energy: -145.623975
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -21.794
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -45.886
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: 8, replica: 6
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -528.061425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.061425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.457134 (E_RNA)
where:
Base-Base interactions energy: -389.159
where: short stacking energy: -145.713
Base-Backbone interact. energy: -0.158
local terms energy: -139.140646
where:
bonds (distance) C4'-P energy: -26.196
bonds (distance) P-C4' energy: -23.036
flat angles C4'-P-C4' energy: -28.644
flat angles P-C4'-P energy: -17.015
tors. eta vs tors. theta energy: -44.250
Dist. restrs. and SS energy: 0.396 (S_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: 463
Temperature: 1.300000
Total energy: -525.883901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.883901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.583122 (E_RNA)
where:
Base-Base interactions energy: -391.047
where: short stacking energy: -158.914
Base-Backbone interact. energy: -0.001
local terms energy: -137.169805
where:
bonds (distance) C4'-P energy: -24.348
bonds (distance) P-C4' energy: -20.956
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -18.871
tors. eta vs tors. theta energy: -43.040
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -524.347725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.347725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.799222 (E_RNA)
where:
Base-Base interactions energy: -378.623
where: short stacking energy: -153.282
Base-Backbone interact. energy: -0.142
local terms energy: -146.034027
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -23.519
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -45.920
Dist. restrs. and SS energy: 0.451 (S_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: 464
Temperature: 0.900000
Total energy: -585.464160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.464160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.650697 (E_RNA)
where:
Base-Base interactions energy: -423.370
where: short stacking energy: -164.242
Base-Backbone interact. energy: -0.001
local terms energy: -162.279539
where:
bonds (distance) C4'-P energy: -31.417
bonds (distance) P-C4' energy: -30.635
flat angles C4'-P-C4' energy: -27.677
flat angles P-C4'-P energy: -21.502
tors. eta vs tors. theta energy: -51.048
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -573.888123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.888123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.231049 (E_RNA)
where:
Base-Base interactions energy: -419.059
where: short stacking energy: -161.899
Base-Backbone interact. energy: 0.396
local terms energy: -156.052090
where:
bonds (distance) C4'-P energy: -23.751
bonds (distance) P-C4' energy: -29.886
flat angles C4'-P-C4' energy: -35.405
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -43.489
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -578.294517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.294517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.498570 (E_RNA)
where:
Base-Base interactions energy: -420.143
where: short stacking energy: -167.986
Base-Backbone interact. energy: -0.165
local terms energy: -158.190340
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -20.843
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -26.794
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -554.947730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.947730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.104218 (E_RNA)
where:
Base-Base interactions energy: -407.451
where: short stacking energy: -157.536
Base-Backbone interact. energy: -0.010
local terms energy: -147.642870
where:
bonds (distance) C4'-P energy: -26.529
bonds (distance) P-C4' energy: -24.096
flat angles C4'-P-C4' energy: -33.183
flat angles P-C4'-P energy: -23.197
tors. eta vs tors. theta energy: -40.638
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -560.479235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.479235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.846931 (E_RNA)
where:
Base-Base interactions energy: -403.012
where: short stacking energy: -161.727
Base-Backbone interact. energy: -0.000
local terms energy: -157.835223
where:
bonds (distance) C4'-P energy: -25.612
bonds (distance) P-C4' energy: -25.420
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -51.138
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -549.525123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.525123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.897216 (E_RNA)
where:
Base-Base interactions energy: -408.657
where: short stacking energy: -161.444
Base-Backbone interact. energy: -0.574
local terms energy: -140.666029
where:
bonds (distance) C4'-P energy: -20.352
bonds (distance) P-C4' energy: -23.577
flat angles C4'-P-C4' energy: -32.629
flat angles P-C4'-P energy: -20.743
tors. eta vs tors. theta energy: -43.364
Dist. restrs. and SS energy: 0.372 (S_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: 464
Temperature: 1.200000
Total energy: -536.956860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.956860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.144472 (E_RNA)
where:
Base-Base interactions energy: -389.712
where: short stacking energy: -151.032
Base-Backbone interact. energy: -0.004
local terms energy: -147.599711
where:
bonds (distance) C4'-P energy: -31.705
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -47.037
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -520.969430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.969430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.290138 (E_RNA)
where:
Base-Base interactions energy: -387.840
where: short stacking energy: -147.057
Base-Backbone interact. energy: -0.280
local terms energy: -134.591911
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -17.507
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -44.530
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -516.278437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.278437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.491361 (E_RNA)
where:
Base-Base interactions energy: -385.152
where: short stacking energy: -147.896
Base-Backbone interact. energy: -0.182
local terms energy: -131.157275
where:
bonds (distance) C4'-P energy: -17.275
bonds (distance) P-C4' energy: -21.720
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -43.791
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -519.290935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.290935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.541734 (E_RNA)
where:
Base-Base interactions energy: -395.962
where: short stacking energy: -153.658
Base-Backbone interact. energy: -0.006
local terms energy: -123.573584
where:
bonds (distance) C4'-P energy: -8.610
bonds (distance) P-C4' energy: -23.086
flat angles C4'-P-C4' energy: -29.131
flat angles P-C4'-P energy: -16.117
tors. eta vs tors. theta energy: -46.630
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -579.883461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.883461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.208133 (E_RNA)
where:
Base-Base interactions energy: -421.820
where: short stacking energy: -168.626
Base-Backbone interact. energy: -0.012
local terms energy: -162.421037
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -27.147
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -52.069
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.045 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -583.082369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.082369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.362655 (E_RNA)
where:
Base-Base interactions energy: -428.921
where: short stacking energy: -171.499
Base-Backbone interact. energy: -0.399
local terms energy: -154.288481
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -23.683
flat angles C4'-P-C4' energy: -33.832
flat angles P-C4'-P energy: -22.907
tors. eta vs tors. theta energy: -48.877
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -565.501745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.501745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.580327 (E_RNA)
where:
Base-Base interactions energy: -408.369
where: short stacking energy: -152.699
Base-Backbone interact. energy: -0.174
local terms energy: -157.036697
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -30.653
flat angles P-C4'-P energy: -25.210
tors. eta vs tors. theta energy: -45.806
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: 4, replica: 1
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -568.078815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.078815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.224186 (E_RNA)
where:
Base-Base interactions energy: -407.418
where: short stacking energy: -156.620
Base-Backbone interact. energy: -0.045
local terms energy: -160.760542
where:
bonds (distance) C4'-P energy: -28.564
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -47.340
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -559.941193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.941193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.226161 (E_RNA)
where:
Base-Base interactions energy: -405.384
where: short stacking energy: -161.499
Base-Backbone interact. energy: -0.160
local terms energy: -154.682729
where:
bonds (distance) C4'-P energy: -27.443
bonds (distance) P-C4' energy: -23.951
flat angles C4'-P-C4' energy: -32.164
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.285 (S_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: 465
Temperature: 1.150000
Total energy: -551.992997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.992997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.195773 (E_RNA)
where:
Base-Base interactions energy: -410.613
where: short stacking energy: -163.873
Base-Backbone interact. energy: -0.002
local terms energy: -141.580835
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -11.770
tors. eta vs tors. theta energy: -48.257
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -538.897506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.897506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.389362 (E_RNA)
where:
Base-Base interactions energy: -383.477
where: short stacking energy: -147.294
Base-Backbone interact. energy: -0.021
local terms energy: -156.044006
where:
bonds (distance) C4'-P energy: -30.439
bonds (distance) P-C4' energy: -27.880
flat angles C4'-P-C4' energy: -26.954
flat angles P-C4'-P energy: -25.033
tors. eta vs tors. theta energy: -45.738
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -525.254766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.254766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.423272 (E_RNA)
where:
Base-Base interactions energy: -393.443
where: short stacking energy: -150.883
Base-Backbone interact. energy: -0.042
local terms energy: -131.938369
where:
bonds (distance) C4'-P energy: -23.188
bonds (distance) P-C4' energy: -17.721
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -42.348
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -524.160293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.160293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.415236 (E_RNA)
where:
Base-Base interactions energy: -398.193
where: short stacking energy: -153.180
Base-Backbone interact. energy: -0.633
local terms energy: -125.589533
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -7.919
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -19.284
tors. eta vs tors. theta energy: -43.778
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: 465
Temperature: 1.350000
Total energy: -522.147837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.147837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.812940 (E_RNA)
where:
Base-Base interactions energy: -381.998
where: short stacking energy: -147.930
Base-Backbone interact. energy: -0.014
local terms energy: -141.327492
where:
bonds (distance) C4'-P energy: -25.228
bonds (distance) P-C4' energy: -26.425
flat angles C4'-P-C4' energy: -26.830
flat angles P-C4'-P energy: -20.973
tors. eta vs tors. theta energy: -41.871
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -589.654722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.654722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.910517 (E_RNA)
where:
Base-Base interactions energy: -428.443
where: short stacking energy: -168.231
Base-Backbone interact. energy: -0.631
local terms energy: -161.670327
where:
bonds (distance) C4'-P energy: -31.906
bonds (distance) P-C4' energy: -25.617
flat angles C4'-P-C4' energy: -35.487
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -48.844
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -582.848638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.848638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.127758 (E_RNA)
where:
Base-Base interactions energy: -426.754
where: short stacking energy: -171.023
Base-Backbone interact. energy: -0.253
local terms energy: -157.009433
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -48.775
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -572.362933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.362933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.751507 (E_RNA)
where:
Base-Base interactions energy: -410.671
where: short stacking energy: -161.855
Base-Backbone interact. energy: -0.007
local terms energy: -162.073584
where:
bonds (distance) C4'-P energy: -32.365
bonds (distance) P-C4' energy: -26.578
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -46.344
Dist. restrs. and SS energy: 0.389 (S_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: 466
Temperature: 1.050000
Total energy: -554.543563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.543563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.818201 (E_RNA)
where:
Base-Base interactions energy: -407.888
where: short stacking energy: -160.344
Base-Backbone interact. energy: -0.004
local terms energy: -147.637484
where:
bonds (distance) C4'-P energy: -22.732
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -26.898
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -46.335
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -550.671472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.671472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.732389 (E_RNA)
where:
Base-Base interactions energy: -398.137
where: short stacking energy: -157.152
Base-Backbone interact. energy: -0.009
local terms energy: -152.586561
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -25.310
flat angles C4'-P-C4' energy: -31.644
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -45.882
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: 6, replica: 3
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -535.113040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.113040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.563463 (E_RNA)
where:
Base-Base interactions energy: -413.824
where: short stacking energy: -156.055
Base-Backbone interact. energy: -0.198
local terms energy: -121.541538
where:
bonds (distance) C4'-P energy: -10.740
bonds (distance) P-C4' energy: -21.767
flat angles C4'-P-C4' energy: -30.575
flat angles P-C4'-P energy: -16.861
tors. eta vs tors. theta energy: -41.599
Dist. restrs. and SS energy: 0.450 (S_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: 466
Temperature: 1.200000
Total energy: -523.423925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.423925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.940039 (E_RNA)
where:
Base-Base interactions energy: -391.914
where: short stacking energy: -151.712
Base-Backbone interact. energy: -0.013
local terms energy: -132.013699
where:
bonds (distance) C4'-P energy: -17.036
bonds (distance) P-C4' energy: -23.217
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -42.302
Dist. restrs. and SS energy: 0.516 (S_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: 466
Temperature: 1.250000
Total energy: -533.708588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.708588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.790476 (E_RNA)
where:
Base-Base interactions energy: -389.080
where: short stacking energy: -149.152
Base-Backbone interact. energy: -0.003
local terms energy: -144.706691
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -42.641
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -527.723048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.723048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.021018 (E_RNA)
where:
Base-Base interactions energy: -396.745
where: short stacking energy: -152.030
Base-Backbone interact. energy: -0.009
local terms energy: -131.266600
where:
bonds (distance) C4'-P energy: -23.240
bonds (distance) P-C4' energy: -21.920
flat angles C4'-P-C4' energy: -21.651
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -43.435
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -530.637001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.637001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.240145 (E_RNA)
where:
Base-Base interactions energy: -394.624
where: short stacking energy: -150.649
Base-Backbone interact. energy: -0.613
local terms energy: -136.002864
where:
bonds (distance) C4'-P energy: -26.093
bonds (distance) P-C4' energy: -18.771
flat angles C4'-P-C4' energy: -27.004
flat angles P-C4'-P energy: -17.995
tors. eta vs tors. theta energy: -46.140
Dist. restrs. and SS energy: 0.603 (S_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: 467
Temperature: 0.900000
Total energy: -589.351513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.351513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.500256 (E_RNA)
where:
Base-Base interactions energy: -424.936
where: short stacking energy: -167.249
Base-Backbone interact. energy: -0.065
local terms energy: -164.499116
where:
bonds (distance) C4'-P energy: -24.593
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -33.942
flat angles P-C4'-P energy: -26.128
tors. eta vs tors. theta energy: -50.893
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -580.722733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.722733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.921237 (E_RNA)
where:
Base-Base interactions energy: -417.109
where: short stacking energy: -165.943
Base-Backbone interact. energy: -0.052
local terms energy: -163.760531
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -34.582
flat angles C4'-P-C4' energy: -31.617
flat angles P-C4'-P energy: -25.535
tors. eta vs tors. theta energy: -45.930
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: 3, replica: 5
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -577.020133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.020133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.177119 (E_RNA)
where:
Base-Base interactions energy: -419.654
where: short stacking energy: -164.044
Base-Backbone interact. energy: -0.001
local terms energy: -157.522471
where:
bonds (distance) C4'-P energy: -22.796
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -31.392
flat angles P-C4'-P energy: -26.873
tors. eta vs tors. theta energy: -49.679
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -565.193844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.193844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.336466 (E_RNA)
where:
Base-Base interactions energy: -413.117
where: short stacking energy: -162.301
Base-Backbone interact. energy: -0.001
local terms energy: -152.218751
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -24.962
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -25.450
tors. eta vs tors. theta energy: -44.455
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: 5, replica: 10
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -555.462062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.462062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.622275 (E_RNA)
where:
Base-Base interactions energy: -406.639
where: short stacking energy: -159.089
Base-Backbone interact. energy: -0.023
local terms energy: -149.123886
where:
bonds (distance) C4'-P energy: -28.051
bonds (distance) P-C4' energy: -26.924
flat angles C4'-P-C4' energy: -24.299
flat angles P-C4'-P energy: -24.161
tors. eta vs tors. theta energy: -45.690
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -539.984814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.984814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.227005 (E_RNA)
where:
Base-Base interactions energy: -395.164
where: short stacking energy: -152.899
Base-Backbone interact. energy: -0.043
local terms energy: -145.020104
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -24.996
flat angles C4'-P-C4' energy: -33.677
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -44.530
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: 7, replica: 7
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -537.462788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.462788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.191918 (E_RNA)
where:
Base-Base interactions energy: -399.624
where: short stacking energy: -158.256
Base-Backbone interact. energy: -0.002
local terms energy: -138.566038
where:
bonds (distance) C4'-P energy: -24.538
bonds (distance) P-C4' energy: -15.181
flat angles C4'-P-C4' energy: -28.142
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -46.073
Dist. restrs. and SS energy: 0.729 (S_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: 467
Temperature: 1.250000
Total energy: -534.420815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.420815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.665323 (E_RNA)
where:
Base-Base interactions energy: -383.243
where: short stacking energy: -148.507
Base-Backbone interact. energy: -0.769
local terms energy: -150.653800
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -40.860
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: 9, replica: 8
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -529.115492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.115492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.486858 (E_RNA)
where:
Base-Base interactions energy: -381.541
where: short stacking energy: -146.017
Base-Backbone interact. energy: -0.070
local terms energy: -147.876063
where:
bonds (distance) C4'-P energy: -22.007
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -24.755
tors. eta vs tors. theta energy: -44.925
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: 10, replica: 6
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -528.070064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.070064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.378875 (E_RNA)
where:
Base-Base interactions energy: -390.712
where: short stacking energy: -150.919
Base-Backbone interact. energy: -0.279
local terms energy: -137.388150
where:
bonds (distance) C4'-P energy: -18.840
bonds (distance) P-C4' energy: -24.637
flat angles C4'-P-C4' energy: -24.180
flat angles P-C4'-P energy: -24.516
tors. eta vs tors. theta energy: -45.215
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: 1
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -593.232529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.232529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.416641 (E_RNA)
where:
Base-Base interactions energy: -428.732
where: short stacking energy: -171.841
Base-Backbone interact. energy: -0.042
local terms energy: -164.642626
where:
bonds (distance) C4'-P energy: -28.023
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -33.279
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -52.552
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: 2, replica: 9
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -576.476549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.476549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.605985 (E_RNA)
where:
Base-Base interactions energy: -423.693
where: short stacking energy: -169.798
Base-Backbone interact. energy: -0.002
local terms energy: -153.111956
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -26.897
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -23.710
tors. eta vs tors. theta energy: -47.535
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -569.218315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.218315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.358269 (E_RNA)
where:
Base-Base interactions energy: -415.980
where: short stacking energy: -160.364
Base-Backbone interact. energy: 0.614
local terms energy: -153.991976
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -30.864
flat angles C4'-P-C4' energy: -34.393
flat angles P-C4'-P energy: -22.200
tors. eta vs tors. theta energy: -45.583
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: 4, replica: 5
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -566.926838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.926838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.041011 (E_RNA)
where:
Base-Base interactions energy: -415.427
where: short stacking energy: -164.672
Base-Backbone interact. energy: -0.576
local terms energy: -152.493526
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -26.055
flat angles C4'-P-C4' energy: -33.496
flat angles P-C4'-P energy: -20.660
tors. eta vs tors. theta energy: -47.190
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -558.608755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.608755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.065350 (E_RNA)
where:
Base-Base interactions energy: -405.173
where: short stacking energy: -159.879
Base-Backbone interact. energy: -0.005
local terms energy: -153.886746
where:
bonds (distance) C4'-P energy: -26.861
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -23.162
tors. eta vs tors. theta energy: -47.078
Dist. restrs. and SS energy: 0.457 (S_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: 468
Temperature: 1.150000
Total energy: -557.087355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.087355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.469172 (E_RNA)
where:
Base-Base interactions energy: -406.924
where: short stacking energy: -159.165
Base-Backbone interact. energy: -0.295
local terms energy: -151.978696
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -24.773
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -23.492
tors. eta vs tors. theta energy: -46.922
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -540.135316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.135316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.810231 (E_RNA)
where:
Base-Base interactions energy: -392.724
where: short stacking energy: -153.370
Base-Backbone interact. energy: -0.008
local terms energy: -148.077831
where:
bonds (distance) C4'-P energy: -22.003
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -42.736
Dist. restrs. and SS energy: 0.675 (S_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: 468
Temperature: 1.250000
Total energy: -551.746468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.746468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.992190 (E_RNA)
where:
Base-Base interactions energy: -406.652
where: short stacking energy: -157.219
Base-Backbone interact. energy: -0.002
local terms energy: -145.337636
where:
bonds (distance) C4'-P energy: -16.171
bonds (distance) P-C4' energy: -26.919
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -46.531
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -526.796645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.796645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.988276 (E_RNA)
where:
Base-Base interactions energy: -390.212
where: short stacking energy: -147.451
Base-Backbone interact. energy: -0.530
local terms energy: -136.246071
where:
bonds (distance) C4'-P energy: -21.521
bonds (distance) P-C4' energy: -28.207
flat angles C4'-P-C4' energy: -25.096
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -43.366
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -523.654107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.654107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.910452 (E_RNA)
where:
Base-Base interactions energy: -376.807
where: short stacking energy: -140.184
Base-Backbone interact. energy: -0.013
local terms energy: -147.090488
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -25.905
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -24.541
tors. eta vs tors. theta energy: -40.587
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -595.743481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.743481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.208062 (E_RNA)
where:
Base-Base interactions energy: -428.578
where: short stacking energy: -176.755
Base-Backbone interact. energy: -0.006
local terms energy: -167.623487
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -31.452
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -28.495
tors. eta vs tors. theta energy: -46.435
Dist. restrs. and SS energy: 0.465 (S_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: 469
Temperature: 0.950000
Total energy: -584.659887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.659887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.038162 (E_RNA)
where:
Base-Base interactions energy: -427.778
where: short stacking energy: -168.287
Base-Backbone interact. energy: -0.622
local terms energy: -157.014239
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -46.893
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -564.220846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.220846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.514266 (E_RNA)
where:
Base-Base interactions energy: -417.944
where: short stacking energy: -161.433
Base-Backbone interact. energy: -0.130
local terms energy: -146.440347
where:
bonds (distance) C4'-P energy: -19.072
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -50.121
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -558.682482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.682482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.961319 (E_RNA)
where:
Base-Base interactions energy: -408.561
where: short stacking energy: -163.712
Base-Backbone interact. energy: 3.729
local terms energy: -154.977496
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -31.744
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -19.760
tors. eta vs tors. theta energy: -46.728
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -554.139601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.139601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.228749 (E_RNA)
where:
Base-Base interactions energy: -407.653
where: short stacking energy: -161.971
Base-Backbone interact. energy: -0.240
local terms energy: -146.336345
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -27.001
flat angles P-C4'-P energy: -19.802
tors. eta vs tors. theta energy: -45.109
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: 10
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -552.408903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.408903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.685772 (E_RNA)
where:
Base-Base interactions energy: -404.564
where: short stacking energy: -155.924
Base-Backbone interact. energy: -0.010
local terms energy: -148.111540
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -29.485
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 0.277 (S_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: 469
Temperature: 1.200000
Total energy: -538.162599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.162599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.298896 (E_RNA)
where:
Base-Base interactions energy: -402.019
where: short stacking energy: -147.921
Base-Backbone interact. energy: -0.005
local terms energy: -136.274651
where:
bonds (distance) C4'-P energy: -20.910
bonds (distance) P-C4' energy: -22.291
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -47.815
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: 6
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -525.899102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.899102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.395925 (E_RNA)
where:
Base-Base interactions energy: -372.715
where: short stacking energy: -142.949
Base-Backbone interact. energy: -0.013
local terms energy: -153.667816
where:
bonds (distance) C4'-P energy: -23.673
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -25.852
tors. eta vs tors. theta energy: -44.501
Dist. restrs. and SS energy: 0.497 (S_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: 469
Temperature: 1.300000
Total energy: -533.847113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.847113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.007382 (E_RNA)
where:
Base-Base interactions energy: -395.994
where: short stacking energy: -150.414
Base-Backbone interact. energy: -0.036
local terms energy: -139.033359
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -23.729
flat angles P-C4'-P energy: -16.702
tors. eta vs tors. theta energy: -44.941
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -536.010108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.010108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.371058 (E_RNA)
where:
Base-Base interactions energy: -389.955
where: short stacking energy: -149.662
Base-Backbone interact. energy: -0.017
local terms energy: -147.511587
where:
bonds (distance) C4'-P energy: -20.097
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -26.797
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -48.422
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -590.762893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.762893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.136723 (E_RNA)
where:
Base-Base interactions energy: -429.403
where: short stacking energy: -167.738
Base-Backbone interact. energy: -0.119
local terms energy: -161.614602
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -26.652
tors. eta vs tors. theta energy: -47.074
Dist. restrs. and SS energy: 0.374 (S_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: 470
Temperature: 0.950000
Total energy: -591.120536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.120536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.473433 (E_RNA)
where:
Base-Base interactions energy: -425.651
where: short stacking energy: -172.448
Base-Backbone interact. energy: -0.240
local terms energy: -165.582231
where:
bonds (distance) C4'-P energy: -28.186
bonds (distance) P-C4' energy: -31.502
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -52.173
Dist. restrs. and SS energy: 0.353 (S_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: 470
Temperature: 1.000000
Total energy: -572.605760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.605760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.821207 (E_RNA)
where:
Base-Base interactions energy: -418.315
where: short stacking energy: -166.443
Base-Backbone interact. energy: -0.001
local terms energy: -154.505618
where:
bonds (distance) C4'-P energy: -25.379
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -30.495
flat angles P-C4'-P energy: -23.347
tors. eta vs tors. theta energy: -46.064
Dist. restrs. and SS energy: 0.215 (S_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: 470
Temperature: 1.050000
Total energy: -557.242987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.242987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.010874 (E_RNA)
where:
Base-Base interactions energy: -404.076
where: short stacking energy: -156.707
Base-Backbone interact. energy: -0.037
local terms energy: -154.398833
where:
bonds (distance) C4'-P energy: -23.964
bonds (distance) P-C4' energy: -23.840
flat angles C4'-P-C4' energy: -34.908
flat angles P-C4'-P energy: -24.512
tors. eta vs tors. theta energy: -47.175
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -553.499716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.499716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.635295 (E_RNA)
where:
Base-Base interactions energy: -407.646
where: short stacking energy: -154.798
Base-Backbone interact. energy: -0.331
local terms energy: -145.658131
where:
bonds (distance) C4'-P energy: -23.051
bonds (distance) P-C4' energy: -25.715
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -47.239
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: 6, replica: 3
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -552.891526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.891526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.183482 (E_RNA)
where:
Base-Base interactions energy: -397.717
where: short stacking energy: -158.391
Base-Backbone interact. energy: -0.000
local terms energy: -155.466662
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -31.084
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -28.895
tors. eta vs tors. theta energy: -42.699
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -528.528281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.528281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.835883 (E_RNA)
where:
Base-Base interactions energy: -391.317
where: short stacking energy: -152.937
Base-Backbone interact. energy: -0.025
local terms energy: -137.493778
where:
bonds (distance) C4'-P energy: -16.187
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -33.860
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -43.064
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -534.735933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.735933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.952034 (E_RNA)
where:
Base-Base interactions energy: -396.334
where: short stacking energy: -153.435
Base-Backbone interact. energy: 0.349
local terms energy: -138.967056
where:
bonds (distance) C4'-P energy: -19.054
bonds (distance) P-C4' energy: -23.643
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -20.094
tors. eta vs tors. theta energy: -44.179
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -518.484885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.484885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.771345 (E_RNA)
where:
Base-Base interactions energy: -393.383
where: short stacking energy: -156.355
Base-Backbone interact. energy: -0.003
local terms energy: -128.952956
where:
bonds (distance) C4'-P energy: -20.587
bonds (distance) P-C4' energy: -14.645
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -45.142
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.567 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -519.379420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.379420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.792136 (E_RNA)
where:
Base-Base interactions energy: -391.672
where: short stacking energy: -143.014
Base-Backbone interact. energy: -0.581
local terms energy: -129.298377
where:
bonds (distance) C4'-P energy: -14.775
bonds (distance) P-C4' energy: -18.134
flat angles C4'-P-C4' energy: -34.490
flat angles P-C4'-P energy: -20.807
tors. eta vs tors. theta energy: -41.091
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -594.398016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.398016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.558294 (E_RNA)
where:
Base-Base interactions energy: -427.203
where: short stacking energy: -169.471
Base-Backbone interact. energy: -0.197
local terms energy: -167.684061
where:
bonds (distance) C4'-P energy: -29.517
bonds (distance) P-C4' energy: -28.576
flat angles C4'-P-C4' energy: -32.523
flat angles P-C4'-P energy: -25.330
tors. eta vs tors. theta energy: -51.739
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -583.537426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.537426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.730898 (E_RNA)
where:
Base-Base interactions energy: -413.691
where: short stacking energy: -169.817
Base-Backbone interact. energy: -0.002
local terms energy: -170.037145
where:
bonds (distance) C4'-P energy: -31.172
bonds (distance) P-C4' energy: -31.104
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -26.270
tors. eta vs tors. theta energy: -49.579
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: 3, replica: 9
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -573.049745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.049745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.211734 (E_RNA)
where:
Base-Base interactions energy: -410.878
where: short stacking energy: -164.262
Base-Backbone interact. energy: -0.002
local terms energy: -163.331663
where:
bonds (distance) C4'-P energy: -30.090
bonds (distance) P-C4' energy: -31.937
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -47.672
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -557.204847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.204847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.298574 (E_RNA)
where:
Base-Base interactions energy: -410.084
where: short stacking energy: -159.566
Base-Backbone interact. energy: -0.087
local terms energy: -148.061256
where:
bonds (distance) C4'-P energy: -25.569
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -28.444
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -46.539
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -550.594472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.594472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.360839 (E_RNA)
where:
Base-Base interactions energy: -406.177
where: short stacking energy: -159.540
Base-Backbone interact. energy: -0.006
local terms energy: -145.178211
where:
bonds (distance) C4'-P energy: -28.008
bonds (distance) P-C4' energy: -23.489
flat angles C4'-P-C4' energy: -25.794
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -45.688
Dist. restrs. and SS energy: 0.766 (S_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: 471
Temperature: 1.150000
Total energy: -552.070853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.070853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.629228 (E_RNA)
where:
Base-Base interactions energy: -412.043
where: short stacking energy: -167.609
Base-Backbone interact. energy: -0.181
local terms energy: -140.406031
where:
bonds (distance) C4'-P energy: -22.071
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -21.555
tors. eta vs tors. theta energy: -43.631
Dist. restrs. and SS energy: 0.558 (S_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: 471
Temperature: 1.200000
Total energy: -538.730518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.730518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.111311 (E_RNA)
where:
Base-Base interactions energy: -394.019
where: short stacking energy: -155.517
Base-Backbone interact. energy: -0.202
local terms energy: -144.890270
where:
bonds (distance) C4'-P energy: -26.254
bonds (distance) P-C4' energy: -21.024
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -43.400
Dist. restrs. and SS energy: 0.381 (S_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: 471
Temperature: 1.250000
Total energy: -530.937086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.937086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.431665 (E_RNA)
where:
Base-Base interactions energy: -389.054
where: short stacking energy: -145.705
Base-Backbone interact. energy: -0.241
local terms energy: -142.136234
where:
bonds (distance) C4'-P energy: -20.551
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -17.076
tors. eta vs tors. theta energy: -46.576
Dist. restrs. and SS energy: 0.495 (S_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: 471
Temperature: 1.300000
Total energy: -511.331643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.331643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.896835 (E_RNA)
where:
Base-Base interactions energy: -370.067
where: short stacking energy: -135.139
Base-Backbone interact. energy: -0.123
local terms energy: -143.706635
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -25.252
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -39.944
Dist. restrs. and SS energy: 2.565 (S_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: 471
Temperature: 1.350000
Total energy: -527.229472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.229472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.537757 (E_RNA)
where:
Base-Base interactions energy: -393.094
where: short stacking energy: -152.434
Base-Backbone interact. energy: -0.005
local terms energy: -134.439710
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -18.028
flat angles C4'-P-C4' energy: -22.640
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -46.784
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -598.028221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.028221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.116476 (E_RNA)
where:
Base-Base interactions energy: -429.395
where: short stacking energy: -175.432
Base-Backbone interact. energy: -0.173
local terms energy: -168.548480
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -34.600
flat angles P-C4'-P energy: -26.908
tors. eta vs tors. theta energy: -48.022
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -579.030617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.030617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.494189 (E_RNA)
where:
Base-Base interactions energy: -415.702
where: short stacking energy: -160.951
Base-Backbone interact. energy: -0.004
local terms energy: -163.788221
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -32.999
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -50.359
Dist. restrs. and SS energy: 0.464 (S_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: 472
Temperature: 1.000000
Total energy: -580.495426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.495426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.607927 (E_RNA)
where:
Base-Base interactions energy: -424.023
where: short stacking energy: -166.206
Base-Backbone interact. energy: -0.483
local terms energy: -156.614398
where:
bonds (distance) C4'-P energy: -16.174
bonds (distance) P-C4' energy: -31.643
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -50.146
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -565.144557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.144557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.281573 (E_RNA)
where:
Base-Base interactions energy: -404.946
where: short stacking energy: -159.876
Base-Backbone interact. energy: -0.135
local terms energy: -160.540330
where:
bonds (distance) C4'-P energy: -30.564
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -29.876
flat angles P-C4'-P energy: -23.532
tors. eta vs tors. theta energy: -45.973
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -556.336153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.336153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.550342 (E_RNA)
where:
Base-Base interactions energy: -410.554
where: short stacking energy: -159.230
Base-Backbone interact. energy: -0.023
local terms energy: -145.972799
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -23.329
flat angles C4'-P-C4' energy: -28.224
flat angles P-C4'-P energy: -24.705
tors. eta vs tors. theta energy: -45.207
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: 6, replica: 6
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -547.812077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.812077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.291157 (E_RNA)
where:
Base-Base interactions energy: -399.669
where: short stacking energy: -159.851
Base-Backbone interact. energy: -0.491
local terms energy: -148.559293
where:
bonds (distance) C4'-P energy: -28.358
bonds (distance) P-C4' energy: -20.496
flat angles C4'-P-C4' energy: -32.078
flat angles P-C4'-P energy: -20.796
tors. eta vs tors. theta energy: -46.831
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -541.320261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.320261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.639983 (E_RNA)
where:
Base-Base interactions energy: -398.699
where: short stacking energy: -152.548
Base-Backbone interact. energy: -0.009
local terms energy: -142.932259
where:
bonds (distance) C4'-P energy: -19.498
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -29.363
flat angles P-C4'-P energy: -21.759
tors. eta vs tors. theta energy: -45.584
Dist. restrs. and SS energy: 0.320 (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: 3
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -524.089035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.089035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.219035 (E_RNA)
where:
Base-Base interactions energy: -373.842
where: short stacking energy: -142.255
Base-Backbone interact. energy: -0.000
local terms energy: -150.376851
where:
bonds (distance) C4'-P energy: -27.175
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -39.108
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -521.837387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.837387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.210711 (E_RNA)
where:
Base-Base interactions energy: -393.810
where: short stacking energy: -148.728
Base-Backbone interact. energy: -0.166
local terms energy: -128.234759
where:
bonds (distance) C4'-P energy: -14.820
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -11.177
tors. eta vs tors. theta energy: -45.405
Dist. restrs. and SS energy: 0.373 (S_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: 472
Temperature: 1.350000
Total energy: -508.758303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.758303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.771065 (E_RNA)
where:
Base-Base interactions energy: -379.781
where: short stacking energy: -149.864
Base-Backbone interact. energy: -0.001
local terms energy: -130.710596
where:
bonds (distance) C4'-P energy: -16.957
bonds (distance) P-C4' energy: -22.588
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -16.868
tors. eta vs tors. theta energy: -45.239
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -576.205900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.205900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.363851 (E_RNA)
where:
Base-Base interactions energy: -427.968
where: short stacking energy: -163.314
Base-Backbone interact. energy: -0.240
local terms energy: -148.156172
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -44.553
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -582.680152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.680152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.902531 (E_RNA)
where:
Base-Base interactions energy: -419.832
where: short stacking energy: -163.358
Base-Backbone interact. energy: -0.001
local terms energy: -163.445968
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -48.379
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -575.940443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.940443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.277346 (E_RNA)
where:
Base-Base interactions energy: -417.870
where: short stacking energy: -167.362
Base-Backbone interact. energy: -0.133
local terms energy: -158.994462
where:
bonds (distance) C4'-P energy: -24.963
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -24.631
tors. eta vs tors. theta energy: -48.314
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -569.117456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.117456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.372296 (E_RNA)
where:
Base-Base interactions energy: -416.967
where: short stacking energy: -155.771
Base-Backbone interact. energy: -0.020
local terms energy: -152.386012
where:
bonds (distance) C4'-P energy: -26.454
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -34.830
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -45.996
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -553.970116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.970116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.607136 (E_RNA)
where:
Base-Base interactions energy: -412.534
where: short stacking energy: -160.519
Base-Backbone interact. energy: -0.031
local terms energy: -142.042290
where:
bonds (distance) C4'-P energy: -19.570
bonds (distance) P-C4' energy: -21.854
flat angles C4'-P-C4' energy: -30.395
flat angles P-C4'-P energy: -19.761
tors. eta vs tors. theta energy: -50.461
Dist. restrs. and SS energy: 0.637 (S_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: 473
Temperature: 1.150000
Total energy: -547.926152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.926152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.269868 (E_RNA)
where:
Base-Base interactions energy: -413.041
where: short stacking energy: -162.178
Base-Backbone interact. energy: -0.004
local terms energy: -135.224553
where:
bonds (distance) C4'-P energy: -21.032
bonds (distance) P-C4' energy: -18.498
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -47.829
Dist. restrs. and SS energy: 0.344 (S_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: 473
Temperature: 1.200000
Total energy: -542.589377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.589377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.740805 (E_RNA)
where:
Base-Base interactions energy: -401.788
where: short stacking energy: -159.664
Base-Backbone interact. energy: -0.333
local terms energy: -140.743038
where:
bonds (distance) C4'-P energy: -25.735
bonds (distance) P-C4' energy: -22.479
flat angles C4'-P-C4' energy: -31.452
flat angles P-C4'-P energy: -16.706
tors. eta vs tors. theta energy: -44.370
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -522.204714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.204714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.600948 (E_RNA)
where:
Base-Base interactions energy: -386.321
where: short stacking energy: -152.885
Base-Backbone interact. energy: -0.068
local terms energy: -136.211813
where:
bonds (distance) C4'-P energy: -24.064
bonds (distance) P-C4' energy: -21.115
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -18.382
tors. eta vs tors. theta energy: -42.862
Dist. restrs. and SS energy: 0.396 (S_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: 473
Temperature: 1.300000
Total energy: -536.066086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.066086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.211965 (E_RNA)
where:
Base-Base interactions energy: -391.513
where: short stacking energy: -153.126
Base-Backbone interact. energy: -0.002
local terms energy: -144.813522
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -24.287
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -45.783
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -519.471741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.471741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.664882 (E_RNA)
where:
Base-Base interactions energy: -381.687
where: short stacking energy: -135.471
Base-Backbone interact. energy: -0.101
local terms energy: -137.877452
where:
bonds (distance) C4'-P energy: -17.291
bonds (distance) P-C4' energy: -21.913
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -26.354
tors. eta vs tors. theta energy: -41.214
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -587.709048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.709048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.977867 (E_RNA)
where:
Base-Base interactions energy: -427.131
where: short stacking energy: -168.261
Base-Backbone interact. energy: -0.004
local terms energy: -160.965241
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -24.136
tors. eta vs tors. theta energy: -49.676
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -586.176483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.176483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.276580 (E_RNA)
where:
Base-Base interactions energy: -427.454
where: short stacking energy: -175.682
Base-Backbone interact. energy: -0.003
local terms energy: -158.820512
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -50.468
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -568.247263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.247263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.586763 (E_RNA)
where:
Base-Base interactions energy: -407.258
where: short stacking energy: -163.503
Base-Backbone interact. energy: -0.001
local terms energy: -161.327412
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -22.457
tors. eta vs tors. theta energy: -49.219
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: 4, replica: 5
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -554.069810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.069810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.152891 (E_RNA)
where:
Base-Base interactions energy: -413.875
where: short stacking energy: -161.343
Base-Backbone interact. energy: -0.241
local terms energy: -141.029856
where:
bonds (distance) C4'-P energy: -19.819
bonds (distance) P-C4' energy: -23.344
flat angles C4'-P-C4' energy: -32.530
flat angles P-C4'-P energy: -17.247
tors. eta vs tors. theta energy: -48.090
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -556.077636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.077636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.271421 (E_RNA)
where:
Base-Base interactions energy: -401.951
where: short stacking energy: -150.389
Base-Backbone interact. energy: -0.200
local terms energy: -154.120426
where:
bonds (distance) C4'-P energy: -24.071
bonds (distance) P-C4' energy: -31.909
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -46.527
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -560.913083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.913083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.075730 (E_RNA)
where:
Base-Base interactions energy: -414.936
where: short stacking energy: -161.583
Base-Backbone interact. energy: -0.001
local terms energy: -146.276100
where:
bonds (distance) C4'-P energy: -21.035
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -46.288
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -556.430924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.430924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.732029 (E_RNA)
where:
Base-Base interactions energy: -405.829
where: short stacking energy: -154.882
Base-Backbone interact. energy: -0.013
local terms energy: -150.890897
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -20.396
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -45.908
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -525.187580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.187580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.460112 (E_RNA)
where:
Base-Base interactions energy: -394.785
where: short stacking energy: -153.538
Base-Backbone interact. energy: -0.006
local terms energy: -133.320228
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -18.349
flat angles C4'-P-C4' energy: -28.128
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -42.398
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -526.843978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.843978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.469724 (E_RNA)
where:
Base-Base interactions energy: -382.130
where: short stacking energy: -148.064
Base-Backbone interact. energy: -0.132
local terms energy: -145.207114
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -25.352
flat angles C4'-P-C4' energy: -29.259
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -44.679
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -500.671243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.671243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.197309 (E_RNA)
where:
Base-Base interactions energy: -373.343
where: short stacking energy: -143.620
Base-Backbone interact. energy: -0.294
local terms energy: -127.956504
where:
bonds (distance) C4'-P energy: -22.740
bonds (distance) P-C4' energy: -23.396
flat angles C4'-P-C4' energy: -20.827
flat angles P-C4'-P energy: -16.635
tors. eta vs tors. theta energy: -44.358
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -594.826096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.826096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.317726 (E_RNA)
where:
Base-Base interactions energy: -428.926
where: short stacking energy: -174.717
Base-Backbone interact. energy: -0.181
local terms energy: -167.512502
where:
bonds (distance) C4'-P energy: -31.423
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -26.318
tors. eta vs tors. theta energy: -50.188
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -585.830703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.830703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.000333 (E_RNA)
where:
Base-Base interactions energy: -423.831
where: short stacking energy: -164.322
Base-Backbone interact. energy: -0.239
local terms energy: -161.930409
where:
bonds (distance) C4'-P energy: -28.015
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -33.425
flat angles P-C4'-P energy: -27.181
tors. eta vs tors. theta energy: -47.619
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: 3, replica: 10
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -568.687662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.687662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.949610 (E_RNA)
where:
Base-Base interactions energy: -412.649
where: short stacking energy: -162.384
Base-Backbone interact. energy: -0.004
local terms energy: -156.297064
where:
bonds (distance) C4'-P energy: -30.828
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -45.252
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -550.244129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.244129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.942607 (E_RNA)
where:
Base-Base interactions energy: -400.086
where: short stacking energy: -162.346
Base-Backbone interact. energy: -0.000
local terms energy: -152.413855
where:
bonds (distance) C4'-P energy: -28.880
bonds (distance) P-C4' energy: -29.828
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -45.556
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -555.378302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.378302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.794724 (E_RNA)
where:
Base-Base interactions energy: -406.170
where: short stacking energy: -158.666
Base-Backbone interact. energy: -0.003
local terms energy: -149.622055
where:
bonds (distance) C4'-P energy: -21.704
bonds (distance) P-C4' energy: -22.721
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -50.431
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: 6, replica: 6
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -546.148765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.148765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.855040 (E_RNA)
where:
Base-Base interactions energy: -396.348
where: short stacking energy: -155.695
Base-Backbone interact. energy: -0.050
local terms energy: -150.456690
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -45.862
Dist. restrs. and SS energy: 0.706 (S_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: 475
Temperature: 1.200000
Total energy: -534.888160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.888160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.509739 (E_RNA)
where:
Base-Base interactions energy: -399.127
where: short stacking energy: -152.736
Base-Backbone interact. energy: -0.073
local terms energy: -138.641463
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -22.435
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -22.228
tors. eta vs tors. theta energy: -40.415
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -520.300812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.300812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.469589 (E_RNA)
where:
Base-Base interactions energy: -379.440
where: short stacking energy: -147.886
Base-Backbone interact. energy: -0.029
local terms energy: -142.275963
where:
bonds (distance) C4'-P energy: -20.816
bonds (distance) P-C4' energy: -23.404
flat angles C4'-P-C4' energy: -27.669
flat angles P-C4'-P energy: -26.816
tors. eta vs tors. theta energy: -43.570
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -521.433434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.433434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.643484 (E_RNA)
where:
Base-Base interactions energy: -384.636
where: short stacking energy: -138.116
Base-Backbone interact. energy: 3.324
local terms energy: -140.331093
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -31.254
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -18.429
tors. eta vs tors. theta energy: -42.833
Dist. restrs. and SS energy: 0.210 (S_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: 475
Temperature: 1.350000
Total energy: -520.828732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.828732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.270905 (E_RNA)
where:
Base-Base interactions energy: -374.233
where: short stacking energy: -152.228
Base-Backbone interact. energy: -0.611
local terms energy: -146.427420
where:
bonds (distance) C4'-P energy: -23.724
bonds (distance) P-C4' energy: -24.008
flat angles C4'-P-C4' energy: -29.645
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -44.994
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: 1, replica: 1
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -586.825945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.825945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.157988 (E_RNA)
where:
Base-Base interactions energy: -426.833
where: short stacking energy: -168.731
Base-Backbone interact. energy: -0.047
local terms energy: -160.277572
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -48.061
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: 2, replica: 4
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -581.680155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.680155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.889720 (E_RNA)
where:
Base-Base interactions energy: -424.256
where: short stacking energy: -165.345
Base-Backbone interact. energy: 0.003
local terms energy: -157.636959
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -46.269
Dist. restrs. and SS energy: 0.210 (S_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: 476
Temperature: 1.000000
Total energy: -576.522413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.522413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.762000 (E_RNA)
where:
Base-Base interactions energy: -418.928
where: short stacking energy: -164.990
Base-Backbone interact. energy: -0.010
local terms energy: -159.094204
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -32.055
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -24.073
tors. eta vs tors. theta energy: -46.453
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -575.833238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.833238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.974582 (E_RNA)
where:
Base-Base interactions energy: -413.978
where: short stacking energy: -164.021
Base-Backbone interact. energy: -0.000
local terms energy: -161.996113
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -31.022
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -568.596157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.596157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.964516 (E_RNA)
where:
Base-Base interactions energy: -410.407
where: short stacking energy: -160.272
Base-Backbone interact. energy: -0.001
local terms energy: -158.647935
where:
bonds (distance) C4'-P energy: -29.978
bonds (distance) P-C4' energy: -24.946
flat angles C4'-P-C4' energy: -30.851
flat angles P-C4'-P energy: -23.919
tors. eta vs tors. theta energy: -48.954
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -550.606890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.606890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.340083 (E_RNA)
where:
Base-Base interactions energy: -397.772
where: short stacking energy: -152.605
Base-Backbone interact. energy: -0.016
local terms energy: -154.935802
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -46.324
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -528.853754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.853754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.201911 (E_RNA)
where:
Base-Base interactions energy: -392.493
where: short stacking energy: -153.347
Base-Backbone interact. energy: -0.471
local terms energy: -136.237263
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -20.001
flat angles C4'-P-C4' energy: -25.958
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -43.764
Dist. restrs. and SS energy: 0.348 (S_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: 476
Temperature: 1.250000
Total energy: -527.460019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.460019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.709727 (E_RNA)
where:
Base-Base interactions energy: -386.918
where: short stacking energy: -147.194
Base-Backbone interact. energy: -0.203
local terms energy: -141.231179
where:
bonds (distance) C4'-P energy: -20.195
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -25.967
flat angles P-C4'-P energy: -27.680
tors. eta vs tors. theta energy: -43.672
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -527.304684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.304684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.703962 (E_RNA)
where:
Base-Base interactions energy: -392.476
where: short stacking energy: -150.063
Base-Backbone interact. energy: -0.002
local terms energy: -135.225597
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -22.502
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -47.100
Dist. restrs. and SS energy: 0.399 (S_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: 476
Temperature: 1.350000
Total energy: -512.959821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.959821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.338535 (E_RNA)
where:
Base-Base interactions energy: -376.453
where: short stacking energy: -150.978
Base-Backbone interact. energy: -0.215
local terms energy: -139.275150
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -45.477
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -593.803087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.803087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.039734 (E_RNA)
where:
Base-Base interactions energy: -434.803
where: short stacking energy: -167.755
Base-Backbone interact. energy: -0.001
local terms energy: -159.235447
where:
bonds (distance) C4'-P energy: -24.154
bonds (distance) P-C4' energy: -31.143
flat angles C4'-P-C4' energy: -30.725
flat angles P-C4'-P energy: -24.822
tors. eta vs tors. theta energy: -48.391
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: 2, replica: 4
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -580.013845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.013845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.450688 (E_RNA)
where:
Base-Base interactions energy: -417.362
where: short stacking energy: -167.003
Base-Backbone interact. energy: -0.003
local terms energy: -163.086550
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -31.913
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -50.619
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: 3, replica: 5
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -572.228585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.228585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.456046 (E_RNA)
where:
Base-Base interactions energy: -414.160
where: short stacking energy: -163.229
Base-Backbone interact. energy: -0.325
local terms energy: -159.830494
where:
bonds (distance) C4'-P energy: -26.967
bonds (distance) P-C4' energy: -32.704
flat angles C4'-P-C4' energy: -29.251
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -46.682
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -572.527807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.527807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.286292 (E_RNA)
where:
Base-Base interactions energy: -415.629
where: short stacking energy: -167.736
Base-Backbone interact. energy: -0.133
local terms energy: -157.524549
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -35.176
flat angles P-C4'-P energy: -26.732
tors. eta vs tors. theta energy: -48.198
Dist. restrs. and SS energy: 0.758 (S_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: 477
Temperature: 1.100000
Total energy: -562.603725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.603725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.933463 (E_RNA)
where:
Base-Base interactions energy: -401.361
where: short stacking energy: -156.616
Base-Backbone interact. energy: -0.501
local terms energy: -161.071483
where:
bonds (distance) C4'-P energy: -29.841
bonds (distance) P-C4' energy: -28.792
flat angles C4'-P-C4' energy: -37.996
flat angles P-C4'-P energy: -16.675
tors. eta vs tors. theta energy: -47.768
Dist. restrs. and SS energy: 0.330 (S_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: 477
Temperature: 1.150000
Total energy: -550.311131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.311131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.613937 (E_RNA)
where:
Base-Base interactions energy: -407.554
where: short stacking energy: -159.476
Base-Backbone interact. energy: -0.455
local terms energy: -143.474796
where:
bonds (distance) C4'-P energy: -19.151
bonds (distance) P-C4' energy: -25.180
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -542.608035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.608035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.750259 (E_RNA)
where:
Base-Base interactions energy: -404.222
where: short stacking energy: -155.392
Base-Backbone interact. energy: -0.013
local terms energy: -138.515129
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -26.618
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -44.082
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -553.447606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.447606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.596835 (E_RNA)
where:
Base-Base interactions energy: -405.548
where: short stacking energy: -159.040
Base-Backbone interact. energy: 0.273
local terms energy: -148.321968
where:
bonds (distance) C4'-P energy: -28.364
bonds (distance) P-C4' energy: -21.382
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -47.030
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -548.549284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.549284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.872680 (E_RNA)
where:
Base-Base interactions energy: -397.213
where: short stacking energy: -155.492
Base-Backbone interact. energy: -0.018
local terms energy: -151.640970
where:
bonds (distance) C4'-P energy: -19.452
bonds (distance) P-C4' energy: -31.964
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -47.007
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -505.917728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.917728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.603410 (E_RNA)
where:
Base-Base interactions energy: -360.456
where: short stacking energy: -138.225
Base-Backbone interact. energy: 0.140
local terms energy: -147.312979
where:
bonds (distance) C4'-P energy: -23.889
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -24.922
tors. eta vs tors. theta energy: -39.416
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -593.993094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.993094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.177484 (E_RNA)
where:
Base-Base interactions energy: -429.821
where: short stacking energy: -168.737
Base-Backbone interact. energy: -0.000
local terms energy: -164.355837
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -26.332
flat angles C4'-P-C4' energy: -33.634
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -48.805
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: 2, replica: 4
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -572.822100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.822100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.935104 (E_RNA)
where:
Base-Base interactions energy: -417.608
where: short stacking energy: -167.013
Base-Backbone interact. energy: -0.052
local terms energy: -155.274218
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -26.672
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -48.102
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: 3, replica: 10
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -564.944308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.944308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.286494 (E_RNA)
where:
Base-Base interactions energy: -411.106
where: short stacking energy: -162.817
Base-Backbone interact. energy: -0.132
local terms energy: -154.048089
where:
bonds (distance) C4'-P energy: -28.909
bonds (distance) P-C4' energy: -26.067
flat angles C4'-P-C4' energy: -30.284
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -44.914
Dist. restrs. and SS energy: 0.342 (S_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: 478
Temperature: 1.050000
Total energy: -569.837784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.837784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.010490 (E_RNA)
where:
Base-Base interactions energy: -416.112
where: short stacking energy: -160.590
Base-Backbone interact. energy: -0.000
local terms energy: -153.898003
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -24.959
tors. eta vs tors. theta energy: -45.732
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: 5, replica: 2
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -552.703255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.703255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.209229 (E_RNA)
where:
Base-Base interactions energy: -409.913
where: short stacking energy: -160.676
Base-Backbone interact. energy: -0.011
local terms energy: -143.881200
where:
bonds (distance) C4'-P energy: -16.981
bonds (distance) P-C4' energy: -32.572
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -44.168
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -561.834591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.834591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.099035 (E_RNA)
where:
Base-Base interactions energy: -412.626
where: short stacking energy: -164.322
Base-Backbone interact. energy: -0.003
local terms energy: -149.959888
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -22.677
flat angles C4'-P-C4' energy: -33.689
flat angles P-C4'-P energy: -20.304
tors. eta vs tors. theta energy: -48.512
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -549.095495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.095495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.734373 (E_RNA)
where:
Base-Base interactions energy: -404.249
where: short stacking energy: -161.430
Base-Backbone interact. energy: -0.711
local terms energy: -144.774158
where:
bonds (distance) C4'-P energy: -24.257
bonds (distance) P-C4' energy: -22.578
flat angles C4'-P-C4' energy: -33.636
flat angles P-C4'-P energy: -18.409
tors. eta vs tors. theta energy: -45.894
Dist. restrs. and SS energy: 0.639 (S_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: 478
Temperature: 1.250000
Total energy: -532.439418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.439418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.537751 (E_RNA)
where:
Base-Base interactions energy: -388.717
where: short stacking energy: -148.211
Base-Backbone interact. energy: -0.186
local terms energy: -144.055491
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -23.393
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -44.052
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -529.357989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.357989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.662713 (E_RNA)
where:
Base-Base interactions energy: -396.458
where: short stacking energy: -151.533
Base-Backbone interact. energy: -0.016
local terms energy: -133.858671
where:
bonds (distance) C4'-P energy: -16.800
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -12.886
tors. eta vs tors. theta energy: -46.462
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -514.806592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.806592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.331750 (E_RNA)
where:
Base-Base interactions energy: -377.265
where: short stacking energy: -143.919
Base-Backbone interact. energy: -0.246
local terms energy: -138.889870
where:
bonds (distance) C4'-P energy: -24.917
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -27.168
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -39.481
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -584.718193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.718193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.863787 (E_RNA)
where:
Base-Base interactions energy: -422.683
where: short stacking energy: -166.113
Base-Backbone interact. energy: -0.042
local terms energy: -162.138199
where:
bonds (distance) C4'-P energy: -29.874
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -27.226
tors. eta vs tors. theta energy: -47.558
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: 2, replica: 10
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -585.225114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.225114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.581089 (E_RNA)
where:
Base-Base interactions energy: -423.093
where: short stacking energy: -163.681
Base-Backbone interact. energy: -0.001
local terms energy: -162.486649
where:
bonds (distance) C4'-P energy: -29.319
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -26.131
tors. eta vs tors. theta energy: -47.117
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -577.843146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.843146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.990418 (E_RNA)
where:
Base-Base interactions energy: -423.320
where: short stacking energy: -163.720
Base-Backbone interact. energy: -0.123
local terms energy: -154.547465
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -24.746
flat angles C4'-P-C4' energy: -34.218
flat angles P-C4'-P energy: -22.331
tors. eta vs tors. theta energy: -49.279
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -563.635226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.635226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.926375 (E_RNA)
where:
Base-Base interactions energy: -404.239
where: short stacking energy: -156.948
Base-Backbone interact. energy: -0.011
local terms energy: -159.676566
where:
bonds (distance) C4'-P energy: -31.955
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -46.890
Dist. restrs. and SS energy: 0.291 (S_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: 479
Temperature: 1.100000
Total energy: -562.581367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.581367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.963004 (E_RNA)
where:
Base-Base interactions energy: -406.049
where: short stacking energy: -157.063
Base-Backbone interact. energy: 0.168
local terms energy: -157.081830
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -46.341
Dist. restrs. and SS energy: 0.382 (S_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: 479
Temperature: 1.150000
Total energy: -549.347192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.347192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.607507 (E_RNA)
where:
Base-Base interactions energy: -395.527
where: short stacking energy: -145.193
Base-Backbone interact. energy: -0.364
local terms energy: -153.716544
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -28.821
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -18.689
tors. eta vs tors. theta energy: -46.551
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: 7, replica: 6
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -554.076343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.076343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.549608 (E_RNA)
where:
Base-Base interactions energy: -401.781
where: short stacking energy: -159.031
Base-Backbone interact. energy: -0.082
local terms energy: -152.685957
where:
bonds (distance) C4'-P energy: -20.415
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -21.846
tors. eta vs tors. theta energy: -48.640
Dist. restrs. and SS energy: 0.473 (S_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: 479
Temperature: 1.250000
Total energy: -529.941701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.941701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.868385 (E_RNA)
where:
Base-Base interactions energy: -381.764
where: short stacking energy: -156.257
Base-Backbone interact. energy: -0.678
local terms energy: -148.564184
where:
bonds (distance) C4'-P energy: -26.232
bonds (distance) P-C4' energy: -28.810
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -22.304
tors. eta vs tors. theta energy: -43.066
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -511.517591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.517591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.081864 (E_RNA)
where:
Base-Base interactions energy: -384.276
where: short stacking energy: -144.564
Base-Backbone interact. energy: 0.210
local terms energy: -128.420376
where:
bonds (distance) C4'-P energy: -21.197
bonds (distance) P-C4' energy: -22.645
flat angles C4'-P-C4' energy: -25.917
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -40.663
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -515.327162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.327162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.083146 (E_RNA)
where:
Base-Base interactions energy: -382.388
where: short stacking energy: -151.312
Base-Backbone interact. energy: -0.129
local terms energy: -134.470432
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -21.582
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -14.455
tors. eta vs tors. theta energy: -41.095
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -588.595248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.595248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.787933 (E_RNA)
where:
Base-Base interactions energy: -437.298
where: short stacking energy: -171.078
Base-Backbone interact. energy: 0.142
local terms energy: -151.632471
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -28.365
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -47.452
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: 2, replica: 1
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -570.870853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.870853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.974688 (E_RNA)
where:
Base-Base interactions energy: -421.715
where: short stacking energy: -163.807
Base-Backbone interact. energy: -0.002
local terms energy: -149.257078
where:
bonds (distance) C4'-P energy: -29.769
bonds (distance) P-C4' energy: -23.581
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -20.185
tors. eta vs tors. theta energy: -46.601
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -573.256148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.256148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.546604 (E_RNA)
where:
Base-Base interactions energy: -410.801
where: short stacking energy: -158.233
Base-Backbone interact. energy: -0.083
local terms energy: -162.662505
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -34.550
flat angles P-C4'-P energy: -23.052
tors. eta vs tors. theta energy: -44.975
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -574.297365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.297365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.698721 (E_RNA)
where:
Base-Base interactions energy: -417.787
where: short stacking energy: -170.026
Base-Backbone interact. energy: -0.002
local terms energy: -156.909262
where:
bonds (distance) C4'-P energy: -23.370
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -35.199
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -47.128
Dist. restrs. and SS energy: 0.401 (S_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: 480
Temperature: 1.100000
Total energy: -554.578657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.578657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.688516 (E_RNA)
where:
Base-Base interactions energy: -399.385
where: short stacking energy: -153.662
Base-Backbone interact. energy: -0.031
local terms energy: -155.272788
where:
bonds (distance) C4'-P energy: -22.939
bonds (distance) P-C4' energy: -30.477
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -26.727
tors. eta vs tors. theta energy: -43.391
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: 5
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -545.689216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.689216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.911682 (E_RNA)
where:
Base-Base interactions energy: -400.127
where: short stacking energy: -162.078
Base-Backbone interact. energy: -0.340
local terms energy: -145.444595
where:
bonds (distance) C4'-P energy: -20.446
bonds (distance) P-C4' energy: -29.987
flat angles C4'-P-C4' energy: -27.517
flat angles P-C4'-P energy: -20.213
tors. eta vs tors. theta energy: -47.282
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: 7, replica: 8
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -548.734584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.734584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.215168 (E_RNA)
where:
Base-Base interactions energy: -391.527
where: short stacking energy: -157.792
Base-Backbone interact. energy: -0.008
local terms energy: -157.779663
where:
bonds (distance) C4'-P energy: -29.235
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -33.622
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -46.450
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -525.439467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.439467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.704376 (E_RNA)
where:
Base-Base interactions energy: -385.133
where: short stacking energy: -150.080
Base-Backbone interact. energy: -0.248
local terms energy: -140.323098
where:
bonds (distance) C4'-P energy: -20.045
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -26.846
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -43.948
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -522.701757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.701757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.103246 (E_RNA)
where:
Base-Base interactions energy: -389.297
where: short stacking energy: -145.992
Base-Backbone interact. energy: -0.003
local terms energy: -134.251715
where:
bonds (distance) C4'-P energy: -18.695
bonds (distance) P-C4' energy: -23.002
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -46.121
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -523.979774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.979774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.355624 (E_RNA)
where:
Base-Base interactions energy: -381.294
where: short stacking energy: -149.345
Base-Backbone interact. energy: -0.240
local terms energy: -142.821590
where:
bonds (distance) C4'-P energy: -20.902
bonds (distance) P-C4' energy: -29.099
flat angles C4'-P-C4' energy: -27.481
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -43.710
Dist. restrs. and SS energy: 0.376 (S_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: 481
Temperature: 0.900000
Total energy: -586.171027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.171027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.643994 (E_RNA)
where:
Base-Base interactions energy: -422.506
where: short stacking energy: -165.400
Base-Backbone interact. energy: -0.156
local terms energy: -163.981570
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -31.031
flat angles C4'-P-C4' energy: -33.348
flat angles P-C4'-P energy: -27.884
tors. eta vs tors. theta energy: -47.122
Dist. restrs. and SS energy: 0.473 (S_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: 481
Temperature: 0.950000
Total energy: -578.162846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.162846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.455934 (E_RNA)
where:
Base-Base interactions energy: -416.969
where: short stacking energy: -156.027
Base-Backbone interact. energy: -0.125
local terms energy: -161.362096
where:
bonds (distance) C4'-P energy: -29.310
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -26.142
tors. eta vs tors. theta energy: -47.242
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -563.791045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.791045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.894082 (E_RNA)
where:
Base-Base interactions energy: -415.368
where: short stacking energy: -159.957
Base-Backbone interact. energy: -0.171
local terms energy: -148.355717
where:
bonds (distance) C4'-P energy: -23.558
bonds (distance) P-C4' energy: -25.263
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -19.848
tors. eta vs tors. theta energy: -46.921
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: 4, replica: 3
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -565.585680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.585680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.841810 (E_RNA)
where:
Base-Base interactions energy: -406.369
where: short stacking energy: -167.710
Base-Backbone interact. energy: -0.008
local terms energy: -159.464361
where:
bonds (distance) C4'-P energy: -31.345
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -33.786
flat angles P-C4'-P energy: -20.092
tors. eta vs tors. theta energy: -47.476
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -570.466280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.466280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.638446 (E_RNA)
where:
Base-Base interactions energy: -409.430
where: short stacking energy: -158.685
Base-Backbone interact. energy: -0.001
local terms energy: -162.397107
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -32.447
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -48.097
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -539.142480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.142480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.320814 (E_RNA)
where:
Base-Base interactions energy: -407.438
where: short stacking energy: -158.514
Base-Backbone interact. energy: -0.027
local terms energy: -131.855771
where:
bonds (distance) C4'-P energy: -22.322
bonds (distance) P-C4' energy: -15.569
flat angles C4'-P-C4' energy: -26.457
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -46.009
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -540.918854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.918854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.148636 (E_RNA)
where:
Base-Base interactions energy: -388.901
where: short stacking energy: -153.485
Base-Backbone interact. energy: -0.003
local terms energy: -152.245173
where:
bonds (distance) C4'-P energy: -24.092
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -46.554
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: 8, replica: 7
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -538.757848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.757848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.039959 (E_RNA)
where:
Base-Base interactions energy: -394.705
where: short stacking energy: -153.367
Base-Backbone interact. energy: -0.059
local terms energy: -144.275829
where:
bonds (distance) C4'-P energy: -19.441
bonds (distance) P-C4' energy: -25.798
flat angles C4'-P-C4' energy: -34.383
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -45.200
Dist. restrs. and SS energy: 0.282 (S_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: 481
Temperature: 1.300000
Total energy: -525.819663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.819663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.134044 (E_RNA)
where:
Base-Base interactions energy: -393.595
where: short stacking energy: -156.063
Base-Backbone interact. energy: -0.015
local terms energy: -135.201242
where:
bonds (distance) C4'-P energy: -28.772
bonds (distance) P-C4' energy: -20.264
flat angles C4'-P-C4' energy: -23.257
flat angles P-C4'-P energy: -16.796
tors. eta vs tors. theta energy: -46.112
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -515.167000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.167000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.852657 (E_RNA)
where:
Base-Base interactions energy: -386.197
where: short stacking energy: -153.223
Base-Backbone interact. energy: -0.006
local terms energy: -129.966079
where:
bonds (distance) C4'-P energy: -22.561
bonds (distance) P-C4' energy: -19.072
flat angles C4'-P-C4' energy: -28.838
flat angles P-C4'-P energy: -15.576
tors. eta vs tors. theta energy: -43.919
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -597.538915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.538915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.755459 (E_RNA)
where:
Base-Base interactions energy: -435.612
where: short stacking energy: -176.352
Base-Backbone interact. energy: -0.451
local terms energy: -161.692177
where:
bonds (distance) C4'-P energy: -21.977
bonds (distance) P-C4' energy: -29.335
flat angles C4'-P-C4' energy: -35.678
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -51.812
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: 2, replica: 2
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -574.288019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.288019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.582355 (E_RNA)
where:
Base-Base interactions energy: -417.831
where: short stacking energy: -165.356
Base-Backbone interact. energy: -0.656
local terms energy: -157.389020
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -23.018
flat angles C4'-P-C4' energy: -33.177
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -46.789
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -564.220679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.220679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.621687 (E_RNA)
where:
Base-Base interactions energy: -406.289
where: short stacking energy: -159.374
Base-Backbone interact. energy: -0.052
local terms energy: -158.280505
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 0.401 (S_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: 482
Temperature: 1.050000
Total energy: -560.925049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.925049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.400486 (E_RNA)
where:
Base-Base interactions energy: -410.480
where: short stacking energy: -161.766
Base-Backbone interact. energy: -0.004
local terms energy: -150.916726
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -27.269
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -18.420
tors. eta vs tors. theta energy: -46.300
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -558.997556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.997556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.413287 (E_RNA)
where:
Base-Base interactions energy: -412.863
where: short stacking energy: -160.779
Base-Backbone interact. energy: -0.004
local terms energy: -147.647886
where:
bonds (distance) C4'-P energy: -22.144
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -32.345
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -43.627
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -551.413760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.413760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.692851 (E_RNA)
where:
Base-Base interactions energy: -409.456
where: short stacking energy: -160.448
Base-Backbone interact. energy: -0.021
local terms energy: -142.548830
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -23.604
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -45.243
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -545.574589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.574589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.997280 (E_RNA)
where:
Base-Base interactions energy: -398.016
where: short stacking energy: -155.539
Base-Backbone interact. energy: -0.291
local terms energy: -147.794315
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -47.290
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -528.427292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.427292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.879934 (E_RNA)
where:
Base-Base interactions energy: -398.340
where: short stacking energy: -149.575
Base-Backbone interact. energy: -0.314
local terms energy: -130.226323
where:
bonds (distance) C4'-P energy: -20.764
bonds (distance) P-C4' energy: -14.828
flat angles C4'-P-C4' energy: -28.564
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -44.128
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -521.480699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.480699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.196026 (E_RNA)
where:
Base-Base interactions energy: -390.997
where: short stacking energy: -147.094
Base-Backbone interact. energy: -0.323
local terms energy: -130.914235
where:
bonds (distance) C4'-P energy: -18.053
bonds (distance) P-C4' energy: -21.145
flat angles C4'-P-C4' energy: -28.626
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -44.725
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -528.003434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.003434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.431983 (E_RNA)
where:
Base-Base interactions energy: -383.172
where: short stacking energy: -147.604
Base-Backbone interact. energy: -0.305
local terms energy: -146.105218
where:
bonds (distance) C4'-P energy: -27.727
bonds (distance) P-C4' energy: -24.163
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -41.246
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -596.996182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.996182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.455769 (E_RNA)
where:
Base-Base interactions energy: -426.765
where: short stacking energy: -170.493
Base-Backbone interact. energy: -0.000
local terms energy: -170.690497
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -36.907
flat angles P-C4'-P energy: -26.747
tors. eta vs tors. theta energy: -49.985
Dist. restrs. and SS energy: 0.460 (S_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: 483
Temperature: 0.950000
Total energy: -569.989754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.989754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.226650 (E_RNA)
where:
Base-Base interactions energy: -417.217
where: short stacking energy: -158.041
Base-Backbone interact. energy: -0.003
local terms energy: -153.486531
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -26.863
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -46.298
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -570.024655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.024655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.687908 (E_RNA)
where:
Base-Base interactions energy: -414.076
where: short stacking energy: -164.027
Base-Backbone interact. energy: -0.090
local terms energy: -156.522082
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -25.302
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -46.301
Dist. restrs. and SS energy: 0.663 (S_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: 483
Temperature: 1.050000
Total energy: -561.884065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.884065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.920448 (E_RNA)
where:
Base-Base interactions energy: -400.390
where: short stacking energy: -151.719
Base-Backbone interact. energy: -0.004
local terms energy: -161.587269
where:
bonds (distance) C4'-P energy: -25.951
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -26.464
tors. eta vs tors. theta energy: -44.564
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -561.040850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.040850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.364351 (E_RNA)
where:
Base-Base interactions energy: -398.507
where: short stacking energy: -153.761
Base-Backbone interact. energy: -0.122
local terms energy: -162.735645
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -33.651
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.324 (S_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: 483
Temperature: 1.150000
Total energy: -541.739394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.739394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.943102 (E_RNA)
where:
Base-Base interactions energy: -404.002
where: short stacking energy: -153.827
Base-Backbone interact. energy: 0.878
local terms energy: -138.818800
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -26.097
flat angles P-C4'-P energy: -20.921
tors. eta vs tors. theta energy: -43.950
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -545.895469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.895469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.058763 (E_RNA)
where:
Base-Base interactions energy: -398.995
where: short stacking energy: -154.361
Base-Backbone interact. energy: 0.595
local terms energy: -148.109948
where:
bonds (distance) C4'-P energy: -22.843
bonds (distance) P-C4' energy: -23.732
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -27.101
tors. eta vs tors. theta energy: -44.269
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -536.002985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.002985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.520797 (E_RNA)
where:
Base-Base interactions energy: -400.880
where: short stacking energy: -159.873
Base-Backbone interact. energy: -0.043
local terms energy: -135.598007
where:
bonds (distance) C4'-P energy: -23.551
bonds (distance) P-C4' energy: -20.040
flat angles C4'-P-C4' energy: -26.267
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -46.390
Dist. restrs. and SS energy: 0.518 (S_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: 483
Temperature: 1.300000
Total energy: -546.762380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.762380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.151419 (E_RNA)
where:
Base-Base interactions energy: -397.579
where: short stacking energy: -162.571
Base-Backbone interact. energy: 0.293
local terms energy: -150.435539
where:
bonds (distance) C4'-P energy: -20.193
bonds (distance) P-C4' energy: -27.400
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -49.144
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -531.661908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.661908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.076892 (E_RNA)
where:
Base-Base interactions energy: -382.959
where: short stacking energy: -145.813
Base-Backbone interact. energy: -0.042
local terms energy: -149.759063
where:
bonds (distance) C4'-P energy: -18.600
bonds (distance) P-C4' energy: -32.748
flat angles C4'-P-C4' energy: -33.087
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -45.040
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -594.789513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.789513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.995138 (E_RNA)
where:
Base-Base interactions energy: -428.331
where: short stacking energy: -175.130
Base-Backbone interact. energy: -0.129
local terms energy: -166.535212
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -33.321
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -52.539
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -577.110398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.110398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.207727 (E_RNA)
where:
Base-Base interactions energy: -415.840
where: short stacking energy: -164.718
Base-Backbone interact. energy: -0.003
local terms energy: -161.364811
where:
bonds (distance) C4'-P energy: -29.955
bonds (distance) P-C4' energy: -31.392
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -45.685
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: 3, replica: 4
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -574.547222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.547222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.686708 (E_RNA)
where:
Base-Base interactions energy: -415.546
where: short stacking energy: -162.969
Base-Backbone interact. energy: -0.010
local terms energy: -159.147695
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -33.011
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -49.407
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -562.620760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.620760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.994369 (E_RNA)
where:
Base-Base interactions energy: -408.679
where: short stacking energy: -157.461
Base-Backbone interact. energy: -0.002
local terms energy: -154.313293
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -46.316
Dist. restrs. and SS energy: 0.374 (S_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: 484
Temperature: 1.100000
Total energy: -550.848882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.848882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.904721 (E_RNA)
where:
Base-Base interactions energy: -399.387
where: short stacking energy: -149.841
Base-Backbone interact. energy: -0.003
local terms energy: -151.515232
where:
bonds (distance) C4'-P energy: -27.882
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -32.854
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -42.920
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -555.345603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.345603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.564518 (E_RNA)
where:
Base-Base interactions energy: -401.024
where: short stacking energy: -155.609
Base-Backbone interact. energy: -0.001
local terms energy: -154.539870
where:
bonds (distance) C4'-P energy: -21.023
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -34.216
flat angles P-C4'-P energy: -24.889
tors. eta vs tors. theta energy: -47.474
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -537.165811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.165811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.475646 (E_RNA)
where:
Base-Base interactions energy: -403.040
where: short stacking energy: -150.708
Base-Backbone interact. energy: -0.001
local terms energy: -134.684972
where:
bonds (distance) C4'-P energy: -19.647
bonds (distance) P-C4' energy: -26.422
flat angles C4'-P-C4' energy: -29.473
flat angles P-C4'-P energy: -16.992
tors. eta vs tors. theta energy: -42.150
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -541.387557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.387557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.773452 (E_RNA)
where:
Base-Base interactions energy: -391.296
where: short stacking energy: -151.715
Base-Backbone interact. energy: -0.028
local terms energy: -150.670081
where:
bonds (distance) C4'-P energy: -24.066
bonds (distance) P-C4' energy: -22.990
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -48.780
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -532.322617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.322617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.698038 (E_RNA)
where:
Base-Base interactions energy: -394.239
where: short stacking energy: -151.169
Base-Backbone interact. energy: -0.735
local terms energy: -140.190890
where:
bonds (distance) C4'-P energy: -16.850
bonds (distance) P-C4' energy: -29.387
flat angles C4'-P-C4' energy: -29.090
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -42.625
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -521.748335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.748335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.698919 (E_RNA)
where:
Base-Base interactions energy: -389.041
where: short stacking energy: -149.256
Base-Backbone interact. energy: -0.003
local terms energy: -134.640633
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -21.852
flat angles C4'-P-C4' energy: -23.683
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -46.598
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -593.041350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.041350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.169200 (E_RNA)
where:
Base-Base interactions energy: -425.026
where: short stacking energy: -170.285
Base-Backbone interact. energy: -0.075
local terms energy: -168.068163
where:
bonds (distance) C4'-P energy: -25.653
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -35.436
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -51.580
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: 4
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -579.952599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.952599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.094900 (E_RNA)
where:
Base-Base interactions energy: -420.621
where: short stacking energy: -163.171
Base-Backbone interact. energy: -0.214
local terms energy: -159.686217
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -25.404
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -571.975562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.975562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.674238 (E_RNA)
where:
Base-Base interactions energy: -410.287
where: short stacking energy: -159.436
Base-Backbone interact. energy: -0.015
local terms energy: -162.371911
where:
bonds (distance) C4'-P energy: -28.331
bonds (distance) P-C4' energy: -28.101
flat angles C4'-P-C4' energy: -33.923
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -47.176
Dist. restrs. and SS energy: 0.699 (S_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: 485
Temperature: 1.050000
Total energy: -556.273149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.273149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.500538 (E_RNA)
where:
Base-Base interactions energy: -406.828
where: short stacking energy: -156.079
Base-Backbone interact. energy: -0.001
local terms energy: -149.671587
where:
bonds (distance) C4'-P energy: -19.586
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -36.107
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -46.810
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: 5, replica: 3
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -557.846823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.846823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.322951 (E_RNA)
where:
Base-Base interactions energy: -399.890
where: short stacking energy: -158.603
Base-Backbone interact. energy: -0.003
local terms energy: -158.430544
where:
bonds (distance) C4'-P energy: -21.464
bonds (distance) P-C4' energy: -27.657
flat angles C4'-P-C4' energy: -35.863
flat angles P-C4'-P energy: -25.045
tors. eta vs tors. theta energy: -48.401
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -543.444380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.444380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.666413 (E_RNA)
where:
Base-Base interactions energy: -399.557
where: short stacking energy: -152.250
Base-Backbone interact. energy: -0.635
local terms energy: -143.474369
where:
bonds (distance) C4'-P energy: -23.439
bonds (distance) P-C4' energy: -27.738
flat angles C4'-P-C4' energy: -26.566
flat angles P-C4'-P energy: -17.951
tors. eta vs tors. theta energy: -47.780
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: 7, replica: 9
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -544.072897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.072897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.375823 (E_RNA)
where:
Base-Base interactions energy: -404.786
where: short stacking energy: -159.539
Base-Backbone interact. energy: -0.011
local terms energy: -139.579474
where:
bonds (distance) C4'-P energy: -18.044
bonds (distance) P-C4' energy: -24.434
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -44.996
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -533.723939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.723939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.967511 (E_RNA)
where:
Base-Base interactions energy: -396.298
where: short stacking energy: -151.718
Base-Backbone interact. energy: -0.003
local terms energy: -137.666057
where:
bonds (distance) C4'-P energy: -19.102
bonds (distance) P-C4' energy: -29.582
flat angles C4'-P-C4' energy: -22.701
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -43.861
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -529.504136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.504136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.691058 (E_RNA)
where:
Base-Base interactions energy: -394.408
where: short stacking energy: -154.958
Base-Backbone interact. energy: -0.004
local terms energy: -135.279792
where:
bonds (distance) C4'-P energy: -17.399
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -34.016
flat angles P-C4'-P energy: -20.565
tors. eta vs tors. theta energy: -44.289
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -511.389207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.389207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.990240 (E_RNA)
where:
Base-Base interactions energy: -376.268
where: short stacking energy: -141.098
Base-Backbone interact. energy: -0.071
local terms energy: -136.155569
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -16.428
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -43.772
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -584.687580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.687580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.786890 (E_RNA)
where:
Base-Base interactions energy: -423.832
where: short stacking energy: -170.347
Base-Backbone interact. energy: -0.011
local terms energy: -160.944222
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -30.513
flat angles P-C4'-P energy: -27.225
tors. eta vs tors. theta energy: -49.253
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: 2, replica: 4
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -579.226697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.226697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.555682 (E_RNA)
where:
Base-Base interactions energy: -407.398
where: short stacking energy: -160.010
Base-Backbone interact. energy: -0.280
local terms energy: -171.878190
where:
bonds (distance) C4'-P energy: -30.817
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -34.283
flat angles P-C4'-P energy: -26.746
tors. eta vs tors. theta energy: -48.616
Dist. restrs. and SS energy: 0.329 (S_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: 486
Temperature: 1.000000
Total energy: -569.639874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.639874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.724096 (E_RNA)
where:
Base-Base interactions energy: -414.770
where: short stacking energy: -163.390
Base-Backbone interact. energy: -0.011
local terms energy: -154.943343
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -28.607
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -48.207
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: 4, replica: 1
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -565.194898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.194898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.361025 (E_RNA)
where:
Base-Base interactions energy: -409.938
where: short stacking energy: -158.193
Base-Backbone interact. energy: -0.679
local terms energy: -154.744523
where:
bonds (distance) C4'-P energy: -20.485
bonds (distance) P-C4' energy: -32.206
flat angles C4'-P-C4' energy: -35.163
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -45.400
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: 5, replica: 7
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -555.294621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.294621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.555412 (E_RNA)
where:
Base-Base interactions energy: -410.707
where: short stacking energy: -158.897
Base-Backbone interact. energy: -0.002
local terms energy: -144.846358
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -24.469
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -46.676
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -550.617082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.617082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.859770 (E_RNA)
where:
Base-Base interactions energy: -399.918
where: short stacking energy: -156.247
Base-Backbone interact. energy: -0.093
local terms energy: -150.849230
where:
bonds (distance) C4'-P energy: -21.797
bonds (distance) P-C4' energy: -26.715
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -46.482
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: 7, replica: 9
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -558.994494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.994494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.342223 (E_RNA)
where:
Base-Base interactions energy: -404.945
where: short stacking energy: -163.811
Base-Backbone interact. energy: -0.001
local terms energy: -154.396030
where:
bonds (distance) C4'-P energy: -24.141
bonds (distance) P-C4' energy: -23.569
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -48.779
Dist. restrs. and SS energy: 0.348 (S_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: 486
Temperature: 1.250000
Total energy: -543.520124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.520124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.436577 (E_RNA)
where:
Base-Base interactions energy: -396.406
where: short stacking energy: -159.043
Base-Backbone interact. energy: -0.081
local terms energy: -148.065402
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -26.175
flat angles C4'-P-C4' energy: -30.216
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -520.590484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.590484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.367267 (E_RNA)
where:
Base-Base interactions energy: -398.174
where: short stacking energy: -155.879
Base-Backbone interact. energy: -0.017
local terms energy: -123.175919
where:
bonds (distance) C4'-P energy: -16.783
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -23.935
flat angles P-C4'-P energy: -15.164
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 0.777 (S_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: 486
Temperature: 1.350000
Total energy: -516.921370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.921370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.642652 (E_RNA)
where:
Base-Base interactions energy: -384.328
where: short stacking energy: -149.458
Base-Backbone interact. energy: -0.050
local terms energy: -133.591288
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -21.379
flat angles C4'-P-C4' energy: -29.439
flat angles P-C4'-P energy: -12.375
tors. eta vs tors. theta energy: -46.359
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -591.725430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.725430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.913756 (E_RNA)
where:
Base-Base interactions energy: -427.635
where: short stacking energy: -170.204
Base-Backbone interact. energy: -0.000
local terms energy: -164.278225
where:
bonds (distance) C4'-P energy: -26.074
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -30.633
flat angles P-C4'-P energy: -28.133
tors. eta vs tors. theta energy: -49.208
Dist. restrs. and SS energy: 0.188 (S_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: 487
Temperature: 0.950000
Total energy: -581.435594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.435594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.664217 (E_RNA)
where:
Base-Base interactions energy: -415.305
where: short stacking energy: -170.954
Base-Backbone interact. energy: -0.163
local terms energy: -166.196402
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -33.222
flat angles P-C4'-P energy: -21.974
tors. eta vs tors. theta energy: -50.250
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -572.916714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.916714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.997761 (E_RNA)
where:
Base-Base interactions energy: -414.595
where: short stacking energy: -165.352
Base-Backbone interact. energy: -0.051
local terms energy: -158.651533
where:
bonds (distance) C4'-P energy: -28.932
bonds (distance) P-C4' energy: -31.595
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -46.026
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -567.045679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.045679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.199685 (E_RNA)
where:
Base-Base interactions energy: -411.890
where: short stacking energy: -157.944
Base-Backbone interact. energy: -0.910
local terms energy: -154.439746
where:
bonds (distance) C4'-P energy: -18.683
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -48.490
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -558.302359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.302359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.570260 (E_RNA)
where:
Base-Base interactions energy: -409.375
where: short stacking energy: -165.192
Base-Backbone interact. energy: -0.050
local terms energy: -149.144581
where:
bonds (distance) C4'-P energy: -23.533
bonds (distance) P-C4' energy: -23.431
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -47.134
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: 6, replica: 9
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -562.159691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.159691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.342020 (E_RNA)
where:
Base-Base interactions energy: -404.827
where: short stacking energy: -157.592
Base-Backbone interact. energy: -0.002
local terms energy: -157.512479
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -27.801
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -550.725631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.725631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.970864 (E_RNA)
where:
Base-Base interactions energy: -404.393
where: short stacking energy: -151.194
Base-Backbone interact. energy: -0.013
local terms energy: -146.565137
where:
bonds (distance) C4'-P energy: -21.014
bonds (distance) P-C4' energy: -23.845
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -48.225
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: 8, replica: 6
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -547.690090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.690090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.951863 (E_RNA)
where:
Base-Base interactions energy: -388.085
where: short stacking energy: -148.788
Base-Backbone interact. energy: -0.001
local terms energy: -159.866118
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -31.235
flat angles C4'-P-C4' energy: -29.073
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -48.520
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -524.040288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.040288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.941946 (E_RNA)
where:
Base-Base interactions energy: -384.548
where: short stacking energy: -149.431
Base-Backbone interact. energy: -0.002
local terms energy: -140.391311
where:
bonds (distance) C4'-P energy: -19.560
bonds (distance) P-C4' energy: -23.536
flat angles C4'-P-C4' energy: -27.116
flat angles P-C4'-P energy: -25.740
tors. eta vs tors. theta energy: -44.439
Dist. restrs. and SS energy: 0.902 (S_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: 487
Temperature: 1.350000
Total energy: -521.644488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.644488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.960916 (E_RNA)
where:
Base-Base interactions energy: -385.593
where: short stacking energy: -145.091
Base-Backbone interact. energy: -0.003
local terms energy: -136.365255
where:
bonds (distance) C4'-P energy: -18.443
bonds (distance) P-C4' energy: -31.614
flat angles C4'-P-C4' energy: -24.320
flat angles P-C4'-P energy: -17.788
tors. eta vs tors. theta energy: -44.200
Dist. restrs. and SS energy: 0.316 (S_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: 488
Temperature: 0.900000
Total energy: -584.759014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.759014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.904526 (E_RNA)
where:
Base-Base interactions energy: -417.472
where: short stacking energy: -165.322
Base-Backbone interact. energy: -0.046
local terms energy: -167.386533
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -36.167
flat angles C4'-P-C4' energy: -35.510
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -48.254
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: 2, replica: 10
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -581.628330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.628330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.200674 (E_RNA)
where:
Base-Base interactions energy: -423.626
where: short stacking energy: -168.898
Base-Backbone interact. energy: -0.123
local terms energy: -158.451388
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -29.945
flat angles C4'-P-C4' energy: -32.409
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -48.310
Dist. restrs. and SS energy: 0.572 (S_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: 488
Temperature: 1.000000
Total energy: -574.084948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.084948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.234025 (E_RNA)
where:
Base-Base interactions energy: -419.228
where: short stacking energy: -169.005
Base-Backbone interact. energy: -0.280
local terms energy: -154.726247
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -28.093
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -23.108
tors. eta vs tors. theta energy: -47.851
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -570.423909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.423909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.689022 (E_RNA)
where:
Base-Base interactions energy: -418.744
where: short stacking energy: -162.551
Base-Backbone interact. energy: -0.011
local terms energy: -151.933359
where:
bonds (distance) C4'-P energy: -24.638
bonds (distance) P-C4' energy: -27.483
flat angles C4'-P-C4' energy: -33.017
flat angles P-C4'-P energy: -18.293
tors. eta vs tors. theta energy: -48.502
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -554.051029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.051029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.321797 (E_RNA)
where:
Base-Base interactions energy: -405.166
where: short stacking energy: -154.178
Base-Backbone interact. energy: -0.004
local terms energy: -149.152594
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -44.924
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: 6, replica: 1
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -549.312803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.312803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.845444 (E_RNA)
where:
Base-Base interactions energy: -404.599
where: short stacking energy: -162.328
Base-Backbone interact. energy: -0.003
local terms energy: -145.243141
where:
bonds (distance) C4'-P energy: -24.248
bonds (distance) P-C4' energy: -22.271
flat angles C4'-P-C4' energy: -27.958
flat angles P-C4'-P energy: -22.751
tors. eta vs tors. theta energy: -48.015
Dist. restrs. and SS energy: 0.533 (S_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: 488
Temperature: 1.200000
Total energy: -547.417014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.417014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.646186 (E_RNA)
where:
Base-Base interactions energy: -407.070
where: short stacking energy: -159.390
Base-Backbone interact. energy: -0.142
local terms energy: -140.433775
where:
bonds (distance) C4'-P energy: -17.591
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -19.590
tors. eta vs tors. theta energy: -48.154
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -534.386017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.386017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.373747 (E_RNA)
where:
Base-Base interactions energy: -397.607
where: short stacking energy: -159.908
Base-Backbone interact. energy: -0.239
local terms energy: -137.527678
where:
bonds (distance) C4'-P energy: -19.827
bonds (distance) P-C4' energy: -18.585
flat angles C4'-P-C4' energy: -32.261
flat angles P-C4'-P energy: -18.914
tors. eta vs tors. theta energy: -47.939
Dist. restrs. and SS energy: 0.988 (S_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: 488
Temperature: 1.300000
Total energy: -537.138035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.138035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.302339 (E_RNA)
where:
Base-Base interactions energy: -403.515
where: short stacking energy: -156.823
Base-Backbone interact. energy: -0.004
local terms energy: -133.783493
where:
bonds (distance) C4'-P energy: -19.661
bonds (distance) P-C4' energy: -23.653
flat angles C4'-P-C4' energy: -24.587
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -45.002
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: 5
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -512.502620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.502620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.918198 (E_RNA)
where:
Base-Base interactions energy: -379.336
where: short stacking energy: -147.215
Base-Backbone interact. energy: -0.055
local terms energy: -133.527614
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -23.701
flat angles C4'-P-C4' energy: -27.245
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -42.169
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: 4
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -579.910237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.910237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.264597 (E_RNA)
where:
Base-Base interactions energy: -421.588
where: short stacking energy: -169.359
Base-Backbone interact. energy: -0.001
local terms energy: -159.746362
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -24.640
flat angles C4'-P-C4' energy: -33.586
flat angles P-C4'-P energy: -26.489
tors. eta vs tors. theta energy: -47.236
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -580.490016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.490016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.570333 (E_RNA)
where:
Base-Base interactions energy: -414.532
where: short stacking energy: -165.605
Base-Backbone interact. energy: -0.124
local terms energy: -165.914977
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -35.280
flat angles C4'-P-C4' energy: -33.187
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -578.418616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.418616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.605879 (E_RNA)
where:
Base-Base interactions energy: -427.344
where: short stacking energy: -171.626
Base-Backbone interact. energy: -0.068
local terms energy: -151.194847
where:
bonds (distance) C4'-P energy: -22.425
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -25.450
tors. eta vs tors. theta energy: -50.364
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -577.644123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.644123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.869463 (E_RNA)
where:
Base-Base interactions energy: -413.477
where: short stacking energy: -161.689
Base-Backbone interact. energy: -0.001
local terms energy: -164.390998
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -33.322
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -24.698
tors. eta vs tors. theta energy: -50.529
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: 5, replica: 9
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -557.250192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.250192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.688228 (E_RNA)
where:
Base-Base interactions energy: -398.130
where: short stacking energy: -159.280
Base-Backbone interact. energy: -0.023
local terms energy: -160.538126
where:
bonds (distance) C4'-P energy: -28.716
bonds (distance) P-C4' energy: -27.587
flat angles C4'-P-C4' energy: -34.808
flat angles P-C4'-P energy: -24.152
tors. eta vs tors. theta energy: -45.275
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -565.750231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.750231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.952470 (E_RNA)
where:
Base-Base interactions energy: -411.864
where: short stacking energy: -161.794
Base-Backbone interact. energy: -0.004
local terms energy: -154.084606
where:
bonds (distance) C4'-P energy: -25.637
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -47.178
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -539.716579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.716579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.036001 (E_RNA)
where:
Base-Base interactions energy: -389.954
where: short stacking energy: -156.793
Base-Backbone interact. energy: -0.009
local terms energy: -150.073107
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -30.521
flat angles C4'-P-C4' energy: -28.136
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -43.855
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -535.754081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.754081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.876389 (E_RNA)
where:
Base-Base interactions energy: -391.674
where: short stacking energy: -148.372
Base-Backbone interact. energy: -0.314
local terms energy: -143.888627
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -23.891
flat angles C4'-P-C4' energy: -29.992
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -43.299
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -529.482034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.482034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.714375 (E_RNA)
where:
Base-Base interactions energy: -380.330
where: short stacking energy: -149.574
Base-Backbone interact. energy: -0.086
local terms energy: -149.298162
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -29.994
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -44.231
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -521.077728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.077728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.758298 (E_RNA)
where:
Base-Base interactions energy: -382.235
where: short stacking energy: -147.184
Base-Backbone interact. energy: -0.548
local terms energy: -138.975473
where:
bonds (distance) C4'-P energy: -18.792
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -18.946
tors. eta vs tors. theta energy: -43.774
Dist. restrs. and SS energy: 0.681 (S_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: 490
Temperature: 0.900000
Total energy: -593.529953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.529953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.856755 (E_RNA)
where:
Base-Base interactions energy: -426.372
where: short stacking energy: -168.161
Base-Backbone interact. energy: -0.021
local terms energy: -167.463370
where:
bonds (distance) C4'-P energy: -33.645
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -33.684
flat angles P-C4'-P energy: -26.882
tors. eta vs tors. theta energy: -48.655
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: 2, replica: 4
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -580.048962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.048962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.345431 (E_RNA)
where:
Base-Base interactions energy: -410.541
where: short stacking energy: -164.915
Base-Backbone interact. energy: -0.185
local terms energy: -169.622265
where:
bonds (distance) C4'-P energy: -31.787
bonds (distance) P-C4' energy: -32.200
flat angles C4'-P-C4' energy: -35.911
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -46.725
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -578.437207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.437207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.633731 (E_RNA)
where:
Base-Base interactions energy: -417.556
where: short stacking energy: -166.460
Base-Backbone interact. energy: -0.095
local terms energy: -160.983366
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -23.407
tors. eta vs tors. theta energy: -47.814
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -579.549793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.549793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.932322 (E_RNA)
where:
Base-Base interactions energy: -427.234
where: short stacking energy: -169.579
Base-Backbone interact. energy: -0.002
local terms energy: -152.695897
where:
bonds (distance) C4'-P energy: -19.703
bonds (distance) P-C4' energy: -29.727
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -48.182
Dist. restrs. and SS energy: 0.383 (S_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: 490
Temperature: 1.100000
Total energy: -565.250765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.250765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.344298 (E_RNA)
where:
Base-Base interactions energy: -409.629
where: short stacking energy: -160.147
Base-Backbone interact. energy: -0.001
local terms energy: -155.714411
where:
bonds (distance) C4'-P energy: -25.402
bonds (distance) P-C4' energy: -30.823
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -45.514
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: 9
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -543.564329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.564329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.711042 (E_RNA)
where:
Base-Base interactions energy: -396.047
where: short stacking energy: -151.633
Base-Backbone interact. energy: -0.008
local terms energy: -147.656232
where:
bonds (distance) C4'-P energy: -25.247
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -50.458
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -548.668392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.668392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.882921 (E_RNA)
where:
Base-Base interactions energy: -408.974
where: short stacking energy: -153.306
Base-Backbone interact. energy: -0.375
local terms energy: -139.534079
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -25.081
flat angles C4'-P-C4' energy: -27.597
flat angles P-C4'-P energy: -13.342
tors. eta vs tors. theta energy: -48.388
Dist. restrs. and SS energy: 0.215 (S_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: 490
Temperature: 1.250000
Total energy: -529.566663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.566663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.867502 (E_RNA)
where:
Base-Base interactions energy: -388.215
where: short stacking energy: -154.551
Base-Backbone interact. energy: -0.004
local terms energy: -141.648006
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -23.485
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -45.536
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -528.397509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.397509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.692864 (E_RNA)
where:
Base-Base interactions energy: -382.387
where: short stacking energy: -150.183
Base-Backbone interact. energy: -0.003
local terms energy: -146.303048
where:
bonds (distance) C4'-P energy: -24.048
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -25.431
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -48.100
Dist. restrs. and SS energy: 0.295 (S_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: 490
Temperature: 1.350000
Total energy: -527.335635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.335635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.711176 (E_RNA)
where:
Base-Base interactions energy: -385.866
where: short stacking energy: -146.686
Base-Backbone interact. energy: -0.078
local terms energy: -141.768052
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -25.512
flat angles C4'-P-C4' energy: -24.983
flat angles P-C4'-P energy: -19.979
tors. eta vs tors. theta energy: -46.130
Dist. restrs. and SS energy: 0.376 (S_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: 491
Temperature: 0.900000
Total energy: -587.602909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.602909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.057059 (E_RNA)
where:
Base-Base interactions energy: -417.069
where: short stacking energy: -167.897
Base-Backbone interact. energy: -0.165
local terms energy: -170.823480
where:
bonds (distance) C4'-P energy: -30.948
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -34.306
flat angles P-C4'-P energy: -25.859
tors. eta vs tors. theta energy: -48.680
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: 2, replica: 10
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -587.977420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.977420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.179783 (E_RNA)
where:
Base-Base interactions energy: -420.225
where: short stacking energy: -164.566
Base-Backbone interact. energy: -0.000
local terms energy: -167.954236
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -31.609
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -51.026
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -576.681759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.681759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.301317 (E_RNA)
where:
Base-Base interactions energy: -407.620
where: short stacking energy: -163.577
Base-Backbone interact. energy: -0.003
local terms energy: -169.678737
where:
bonds (distance) C4'-P energy: -28.896
bonds (distance) P-C4' energy: -34.332
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -26.185
tors. eta vs tors. theta energy: -46.469
Dist. restrs. and SS energy: 0.620 (S_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: 491
Temperature: 1.050000
Total energy: -566.039601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.039601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.544743 (E_RNA)
where:
Base-Base interactions energy: -416.171
where: short stacking energy: -171.568
Base-Backbone interact. energy: -0.008
local terms energy: -150.365565
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -29.247
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -49.127
Dist. restrs. and SS energy: 0.505 (S_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: 491
Temperature: 1.100000
Total energy: -575.018340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.018340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.271248 (E_RNA)
where:
Base-Base interactions energy: -421.966
where: short stacking energy: -161.287
Base-Backbone interact. energy: -0.001
local terms energy: -154.472363
where:
bonds (distance) C4'-P energy: -24.156
bonds (distance) P-C4' energy: -30.756
flat angles C4'-P-C4' energy: -28.366
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -48.692
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -549.501128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.501128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.737129 (E_RNA)
where:
Base-Base interactions energy: -401.922
where: short stacking energy: -156.860
Base-Backbone interact. energy: -0.577
local terms energy: -147.237823
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -18.283
tors. eta vs tors. theta energy: -44.665
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -532.240771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.240771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.371799 (E_RNA)
where:
Base-Base interactions energy: -399.823
where: short stacking energy: -155.963
Base-Backbone interact. energy: -0.213
local terms energy: -132.335733
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -16.118
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -17.521
tors. eta vs tors. theta energy: -46.158
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -538.046153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.046153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.234932 (E_RNA)
where:
Base-Base interactions energy: -392.336
where: short stacking energy: -150.298
Base-Backbone interact. energy: -0.016
local terms energy: -145.882640
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -19.771
tors. eta vs tors. theta energy: -45.845
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: 9, replica: 1
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -530.615687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.615687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.025525 (E_RNA)
where:
Base-Base interactions energy: -386.117
where: short stacking energy: -148.759
Base-Backbone interact. energy: -0.027
local terms energy: -144.881833
where:
bonds (distance) C4'-P energy: -26.507
bonds (distance) P-C4' energy: -24.812
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -18.278
tors. eta vs tors. theta energy: -43.495
Dist. restrs. and SS energy: 0.410 (S_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: 491
Temperature: 1.350000
Total energy: -507.011237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.011237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.363195 (E_RNA)
where:
Base-Base interactions energy: -370.759
where: short stacking energy: -142.565
Base-Backbone interact. energy: -0.050
local terms energy: -136.554996
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -19.046
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -42.891
Dist. restrs. and SS energy: 0.352 (S_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: 492
Temperature: 0.900000
Total energy: -589.809385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.809385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.007834 (E_RNA)
where:
Base-Base interactions energy: -421.685
where: short stacking energy: -171.295
Base-Backbone interact. energy: -0.006
local terms energy: -168.316467
where:
bonds (distance) C4'-P energy: -30.362
bonds (distance) P-C4' energy: -32.329
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -25.587
tors. eta vs tors. theta energy: -47.446
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -575.479720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.479720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.907887 (E_RNA)
where:
Base-Base interactions energy: -415.505
where: short stacking energy: -164.050
Base-Backbone interact. energy: -0.005
local terms energy: -160.397493
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -31.941
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -48.510
Dist. restrs. and SS energy: 0.428 (S_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: 492
Temperature: 1.000000
Total energy: -571.153247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.153247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.508794 (E_RNA)
where:
Base-Base interactions energy: -417.554
where: short stacking energy: -165.029
Base-Backbone interact. energy: -0.388
local terms energy: -153.566661
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -22.452
flat angles C4'-P-C4' energy: -30.934
flat angles P-C4'-P energy: -24.655
tors. eta vs tors. theta energy: -48.869
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -574.032978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.032978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.072033 (E_RNA)
where:
Base-Base interactions energy: -408.478
where: short stacking energy: -156.191
Base-Backbone interact. energy: -0.005
local terms energy: -165.589484
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -32.235
flat angles C4'-P-C4' energy: -31.257
flat angles P-C4'-P energy: -24.655
tors. eta vs tors. theta energy: -51.660
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -541.684721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.684721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.062536 (E_RNA)
where:
Base-Base interactions energy: -395.986
where: short stacking energy: -154.558
Base-Backbone interact. energy: -0.291
local terms energy: -145.786086
where:
bonds (distance) C4'-P energy: -28.737
bonds (distance) P-C4' energy: -29.177
flat angles C4'-P-C4' energy: -24.457
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -44.491
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -554.087744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.087744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.206586 (E_RNA)
where:
Base-Base interactions energy: -400.161
where: short stacking energy: -157.837
Base-Backbone interact. energy: -0.161
local terms energy: -153.927367
where:
bonds (distance) C4'-P energy: -31.527
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -29.443
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -45.331
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -548.156645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.156645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.324802 (E_RNA)
where:
Base-Base interactions energy: -407.246
where: short stacking energy: -161.221
Base-Backbone interact. energy: -0.510
local terms energy: -140.631163
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -25.308
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -45.991
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -530.105912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.105912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.397132 (E_RNA)
where:
Base-Base interactions energy: -383.669
where: short stacking energy: -148.572
Base-Backbone interact. energy: -0.001
local terms energy: -146.726796
where:
bonds (distance) C4'-P energy: -29.520
bonds (distance) P-C4' energy: -20.735
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -19.298
tors. eta vs tors. theta energy: -43.549
Dist. restrs. and SS energy: 0.291 (S_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: 492
Temperature: 1.300000
Total energy: -530.552924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.552924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.888047 (E_RNA)
where:
Base-Base interactions energy: -396.750
where: short stacking energy: -154.076
Base-Backbone interact. energy: -0.056
local terms energy: -134.714328
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -21.486
flat angles C4'-P-C4' energy: -26.688
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -46.016
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -519.909569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.909569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.256729 (E_RNA)
where:
Base-Base interactions energy: -388.187
where: short stacking energy: -147.342
Base-Backbone interact. energy: -0.672
local terms energy: -131.397540
where:
bonds (distance) C4'-P energy: -12.653
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -28.506
flat angles P-C4'-P energy: -15.920
tors. eta vs tors. theta energy: -43.330
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -585.220037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.220037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.336629 (E_RNA)
where:
Base-Base interactions energy: -430.519
where: short stacking energy: -173.071
Base-Backbone interact. energy: -0.034
local terms energy: -154.783256
where:
bonds (distance) C4'-P energy: -23.322
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -29.849
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -50.197
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: 4
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -581.262859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.262859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.447137 (E_RNA)
where:
Base-Base interactions energy: -419.436
where: short stacking energy: -167.005
Base-Backbone interact. energy: -0.006
local terms energy: -162.729468
where:
bonds (distance) C4'-P energy: -31.621
bonds (distance) P-C4' energy: -28.561
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -20.221
tors. eta vs tors. theta energy: -52.799
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -574.813458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.813458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.959239 (E_RNA)
where:
Base-Base interactions energy: -415.794
where: short stacking energy: -167.122
Base-Backbone interact. energy: -0.011
local terms energy: -159.154149
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -31.583
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -47.228
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -556.343334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.343334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.645583 (E_RNA)
where:
Base-Base interactions energy: -409.162
where: short stacking energy: -153.729
Base-Backbone interact. energy: -0.075
local terms energy: -147.408530
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -43.419
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -548.086002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.086002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.524530 (E_RNA)
where:
Base-Base interactions energy: -404.005
where: short stacking energy: -151.596
Base-Backbone interact. energy: -0.024
local terms energy: -144.495345
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -26.814
flat angles C4'-P-C4' energy: -30.022
flat angles P-C4'-P energy: -23.386
tors. eta vs tors. theta energy: -43.056
Dist. restrs. and SS energy: 0.439 (S_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: 493
Temperature: 1.150000
Total energy: -550.958388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.958388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.251640 (E_RNA)
where:
Base-Base interactions energy: -405.025
where: short stacking energy: -158.048
Base-Backbone interact. energy: -0.013
local terms energy: -146.213961
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -23.946
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -16.177
tors. eta vs tors. theta energy: -49.022
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -542.189737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.189737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.748677 (E_RNA)
where:
Base-Base interactions energy: -403.890
where: short stacking energy: -155.980
Base-Backbone interact. energy: 2.339
local terms energy: -141.317973
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -25.424
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -45.833
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -538.978089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.978089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.500274 (E_RNA)
where:
Base-Base interactions energy: -397.165
where: short stacking energy: -158.712
Base-Backbone interact. energy: -0.251
local terms energy: -142.084109
where:
bonds (distance) C4'-P energy: -19.522
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -29.804
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -46.221
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -526.667714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.667714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.900468 (E_RNA)
where:
Base-Base interactions energy: -384.761
where: short stacking energy: -143.927
Base-Backbone interact. energy: 0.014
local terms energy: -142.376719
where:
bonds (distance) C4'-P energy: -20.281
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -24.297
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -46.704
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -510.761914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.761914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.066313 (E_RNA)
where:
Base-Base interactions energy: -381.039
where: short stacking energy: -143.489
Base-Backbone interact. energy: -0.066
local terms energy: -129.961807
where:
bonds (distance) C4'-P energy: -14.153
bonds (distance) P-C4' energy: -24.149
flat angles C4'-P-C4' energy: -26.202
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -43.057
Dist. restrs. and SS energy: 0.304 (S_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: 494
Temperature: 0.900000
Total energy: -586.250644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.250644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.309102 (E_RNA)
where:
Base-Base interactions energy: -424.125
where: short stacking energy: -173.396
Base-Backbone interact. energy: -0.002
local terms energy: -162.182155
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -50.656
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: 2, replica: 10
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -577.061813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.061813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.351974 (E_RNA)
where:
Base-Base interactions energy: -418.509
where: short stacking energy: -162.308
Base-Backbone interact. energy: -0.001
local terms energy: -158.842420
where:
bonds (distance) C4'-P energy: -25.151
bonds (distance) P-C4' energy: -34.629
flat angles C4'-P-C4' energy: -28.922
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -47.460
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -577.143176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.143176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.380561 (E_RNA)
where:
Base-Base interactions energy: -415.324
where: short stacking energy: -163.060
Base-Backbone interact. energy: -0.327
local terms energy: -161.728824
where:
bonds (distance) C4'-P energy: -32.302
bonds (distance) P-C4' energy: -23.549
flat angles C4'-P-C4' energy: -34.223
flat angles P-C4'-P energy: -23.304
tors. eta vs tors. theta energy: -48.350
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: 4, replica: 2
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -562.925990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.925990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.499289 (E_RNA)
where:
Base-Base interactions energy: -405.529
where: short stacking energy: -161.763
Base-Backbone interact. energy: -0.293
local terms energy: -157.876980
where:
bonds (distance) C4'-P energy: -31.443
bonds (distance) P-C4' energy: -24.985
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -46.607
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -549.627433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.991691 (E_RNA)
where:
Base-Base interactions energy: -398.918
where: short stacking energy: -152.311
Base-Backbone interact. energy: -0.013
local terms energy: -151.060638
where:
bonds (distance) C4'-P energy: -25.135
bonds (distance) P-C4' energy: -27.078
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -45.131
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -557.656015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.656015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.675468 (E_RNA)
where:
Base-Base interactions energy: -412.630
where: short stacking energy: -153.469
Base-Backbone interact. energy: -0.595
local terms energy: -144.450694
where:
bonds (distance) C4'-P energy: -29.228
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -18.451
tors. eta vs tors. theta energy: -43.570
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: 7
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -540.093973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.093973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.486355 (E_RNA)
where:
Base-Base interactions energy: -403.593
where: short stacking energy: -151.665
Base-Backbone interact. energy: -0.005
local terms energy: -137.246768
where:
bonds (distance) C4'-P energy: -19.941
bonds (distance) P-C4' energy: -22.196
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -44.116
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -535.134381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.134381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.574485 (E_RNA)
where:
Base-Base interactions energy: -386.524
where: short stacking energy: -141.154
Base-Backbone interact. energy: 3.706
local terms energy: -152.757177
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -46.289
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -538.961373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.961373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.194811 (E_RNA)
where:
Base-Base interactions energy: -385.611
where: short stacking energy: -157.937
Base-Backbone interact. energy: -0.620
local terms energy: -152.963665
where:
bonds (distance) C4'-P energy: -23.332
bonds (distance) P-C4' energy: -30.291
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -22.349
tors. eta vs tors. theta energy: -48.437
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -501.569791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.569791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.852091 (E_RNA)
where:
Base-Base interactions energy: -373.962
where: short stacking energy: -137.916
Base-Backbone interact. energy: -0.047
local terms energy: -127.843263
where:
bonds (distance) C4'-P energy: -9.085
bonds (distance) P-C4' energy: -27.913
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -20.406
tors. eta vs tors. theta energy: -38.929
Dist. restrs. and SS energy: 0.282 (S_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: 495
Temperature: 0.900000
Total energy: -589.017994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.017994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.163988 (E_RNA)
where:
Base-Base interactions energy: -430.558
where: short stacking energy: -165.896
Base-Backbone interact. energy: -0.018
local terms energy: -158.587555
where:
bonds (distance) C4'-P energy: -26.228
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -25.242
tors. eta vs tors. theta energy: -46.492
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: 2, replica: 10
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -582.834059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.834059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.021126 (E_RNA)
where:
Base-Base interactions energy: -423.390
where: short stacking energy: -171.232
Base-Backbone interact. energy: -0.156
local terms energy: -159.474595
where:
bonds (distance) C4'-P energy: -24.782
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -35.592
flat angles P-C4'-P energy: -25.090
tors. eta vs tors. theta energy: -48.565
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -563.113453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.113453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.301344 (E_RNA)
where:
Base-Base interactions energy: -413.194
where: short stacking energy: -162.986
Base-Backbone interact. energy: -0.001
local terms energy: -153.966031
where:
bonds (distance) C4'-P energy: -24.817
bonds (distance) P-C4' energy: -31.786
flat angles C4'-P-C4' energy: -28.523
flat angles P-C4'-P energy: -19.514
tors. eta vs tors. theta energy: -49.325
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.860 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -564.333215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.333215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.481035 (E_RNA)
where:
Base-Base interactions energy: -413.166
where: short stacking energy: -163.607
Base-Backbone interact. energy: -0.001
local terms energy: -151.314231
where:
bonds (distance) C4'-P energy: -17.003
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -21.687
tors. eta vs tors. theta energy: -51.422
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -561.780049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.780049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.035266 (E_RNA)
where:
Base-Base interactions energy: -411.083
where: short stacking energy: -159.864
Base-Backbone interact. energy: -0.272
local terms energy: -150.680048
where:
bonds (distance) C4'-P energy: -23.113
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -47.267
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: 6, replica: 7
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -546.465048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.465048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.830722 (E_RNA)
where:
Base-Base interactions energy: -394.043
where: short stacking energy: -155.873
Base-Backbone interact. energy: -0.001
local terms energy: -153.794941
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -27.217
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -48.010
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -551.951190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.951190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.005815 (E_RNA)
where:
Base-Base interactions energy: -411.392
where: short stacking energy: -161.986
Base-Backbone interact. energy: -0.575
local terms energy: -140.038194
where:
bonds (distance) C4'-P energy: -22.493
bonds (distance) P-C4' energy: -20.580
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -45.222
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: 5
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -544.230510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.230510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.998239 (E_RNA)
where:
Base-Base interactions energy: -398.033
where: short stacking energy: -159.275
Base-Backbone interact. energy: -0.001
local terms energy: -147.630809
where:
bonds (distance) C4'-P energy: -27.146
bonds (distance) P-C4' energy: -20.646
flat angles C4'-P-C4' energy: -34.373
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -45.733
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -540.463993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.463993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.061502 (E_RNA)
where:
Base-Base interactions energy: -394.327
where: short stacking energy: -153.800
Base-Backbone interact. energy: 1.980
local terms energy: -148.714222
where:
bonds (distance) C4'-P energy: -22.851
bonds (distance) P-C4' energy: -26.020
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -47.018
Dist. restrs. and SS energy: 0.598 (S_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: 495
Temperature: 1.350000
Total energy: -497.236521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.236521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.847444 (E_RNA)
where:
Base-Base interactions energy: -364.764
where: short stacking energy: -139.997
Base-Backbone interact. energy: -0.041
local terms energy: -133.043316
where:
bonds (distance) C4'-P energy: -30.089
bonds (distance) P-C4' energy: -27.364
flat angles C4'-P-C4' energy: -25.615
flat angles P-C4'-P energy: -9.270
tors. eta vs tors. theta energy: -40.707
Dist. restrs. and SS energy: 0.611 (S_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: 496
Temperature: 0.900000
Total energy: -589.187763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.187763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.351257 (E_RNA)
where:
Base-Base interactions energy: -423.978
where: short stacking energy: -170.198
Base-Backbone interact. energy: -0.084
local terms energy: -165.289435
where:
bonds (distance) C4'-P energy: -23.770
bonds (distance) P-C4' energy: -32.049
flat angles C4'-P-C4' energy: -36.449
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -48.669
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -592.261773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.261773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.359599 (E_RNA)
where:
Base-Base interactions energy: -429.588
where: short stacking energy: -169.052
Base-Backbone interact. energy: -0.233
local terms energy: -162.538178
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -29.644
flat angles C4'-P-C4' energy: -37.697
flat angles P-C4'-P energy: -27.168
tors. eta vs tors. theta energy: -49.955
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: 3, replica: 9
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -574.385615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.385615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.657247 (E_RNA)
where:
Base-Base interactions energy: -415.187
where: short stacking energy: -162.214
Base-Backbone interact. energy: -0.003
local terms energy: -159.467709
where:
bonds (distance) C4'-P energy: -28.482
bonds (distance) P-C4' energy: -24.935
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -48.721
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -555.710552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.710552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.858085 (E_RNA)
where:
Base-Base interactions energy: -413.184
where: short stacking energy: -158.810
Base-Backbone interact. energy: -0.213
local terms energy: -142.462046
where:
bonds (distance) C4'-P energy: -22.137
bonds (distance) P-C4' energy: -25.778
flat angles C4'-P-C4' energy: -27.868
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -42.968
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -560.821876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.821876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.456636 (E_RNA)
where:
Base-Base interactions energy: -405.163
where: short stacking energy: -162.313
Base-Backbone interact. energy: -0.017
local terms energy: -156.983580
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -48.301
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -540.122272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.122272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.354171 (E_RNA)
where:
Base-Base interactions energy: -396.198
where: short stacking energy: -150.264
Base-Backbone interact. energy: -0.626
local terms energy: -143.530376
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -21.897
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -46.697
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -534.131323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.131323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.606524 (E_RNA)
where:
Base-Base interactions energy: -379.739
where: short stacking energy: -147.441
Base-Backbone interact. energy: -0.104
local terms energy: -154.763810
where:
bonds (distance) C4'-P energy: -29.272
bonds (distance) P-C4' energy: -24.864
flat angles C4'-P-C4' energy: -33.266
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -45.561
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -528.500903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.500903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.871848 (E_RNA)
where:
Base-Base interactions energy: -385.084
where: short stacking energy: -148.362
Base-Backbone interact. energy: -0.101
local terms energy: -143.686052
where:
bonds (distance) C4'-P energy: -27.874
bonds (distance) P-C4' energy: -25.969
flat angles C4'-P-C4' energy: -22.843
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -43.223
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: 9, replica: 3
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -532.411910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.411910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.111535 (E_RNA)
where:
Base-Base interactions energy: -385.195
where: short stacking energy: -145.975
Base-Backbone interact. energy: -0.011
local terms energy: -147.905300
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -21.429
flat angles C4'-P-C4' energy: -32.474
flat angles P-C4'-P energy: -22.071
tors. eta vs tors. theta energy: -43.486
Dist. restrs. and SS energy: 0.700 (S_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: 496
Temperature: 1.350000
Total energy: -516.867780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.867780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.154103 (E_RNA)
where:
Base-Base interactions energy: -382.860
where: short stacking energy: -147.777
Base-Backbone interact. energy: -0.002
local terms energy: -134.292439
where:
bonds (distance) C4'-P energy: -19.502
bonds (distance) P-C4' energy: -24.167
flat angles C4'-P-C4' energy: -27.190
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -40.416
Dist. restrs. and SS energy: 0.286 (S_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: 497
Temperature: 0.900000
Total energy: -598.025593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.025593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.463241 (E_RNA)
where:
Base-Base interactions energy: -429.545
where: short stacking energy: -168.948
Base-Backbone interact. energy: -0.041
local terms energy: -168.877232
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -33.404
flat angles P-C4'-P energy: -25.887
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.438 (S_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: 497
Temperature: 0.950000
Total energy: -572.096336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.096336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.133921 (E_RNA)
where:
Base-Base interactions energy: -419.143
where: short stacking energy: -160.544
Base-Backbone interact. energy: -0.000
local terms energy: -152.990433
where:
bonds (distance) C4'-P energy: -25.379
bonds (distance) P-C4' energy: -25.407
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -44.936
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: 4
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -575.180652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.180652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.274469 (E_RNA)
where:
Base-Base interactions energy: -423.281
where: short stacking energy: -164.738
Base-Backbone interact. energy: -0.059
local terms energy: -153.678867
where:
bonds (distance) C4'-P energy: -22.875
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -31.968
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -49.225
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -560.214063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.214063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.592688 (E_RNA)
where:
Base-Base interactions energy: -402.263
where: short stacking energy: -159.402
Base-Backbone interact. energy: -0.039
local terms energy: -158.290486
where:
bonds (distance) C4'-P energy: -26.754
bonds (distance) P-C4' energy: -24.460
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -26.428
tors. eta vs tors. theta energy: -48.536
Dist. restrs. and SS energy: 0.379 (S_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: 497
Temperature: 1.100000
Total energy: -564.687703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.687703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.024011 (E_RNA)
where:
Base-Base interactions energy: -414.455
where: short stacking energy: -163.623
Base-Backbone interact. energy: -0.003
local terms energy: -150.565827
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -17.968
flat angles C4'-P-C4' energy: -33.932
flat angles P-C4'-P energy: -25.834
tors. eta vs tors. theta energy: -49.590
Dist. restrs. and SS energy: 0.336 (S_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: 497
Temperature: 1.150000
Total energy: -546.221600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.221600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.587176 (E_RNA)
where:
Base-Base interactions energy: -397.272
where: short stacking energy: -160.703
Base-Backbone interact. energy: -0.011
local terms energy: -149.304424
where:
bonds (distance) C4'-P energy: -26.826
bonds (distance) P-C4' energy: -20.951
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -45.486
Dist. restrs. and SS energy: 0.366 (S_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: 497
Temperature: 1.200000
Total energy: -547.663520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.663520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.024305 (E_RNA)
where:
Base-Base interactions energy: -394.709
where: short stacking energy: -153.614
Base-Backbone interact. energy: -0.013
local terms energy: -154.061979
where:
bonds (distance) C4'-P energy: -23.300
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -25.413
tors. eta vs tors. theta energy: -43.954
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -528.172575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.172575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.730111 (E_RNA)
where:
Base-Base interactions energy: -385.528
where: short stacking energy: -145.898
Base-Backbone interact. energy: -0.124
local terms energy: -143.077740
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -29.363
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -44.938
Dist. restrs. and SS energy: 0.558 (S_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: 497
Temperature: 1.300000
Total energy: -545.393565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.393565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.509029 (E_RNA)
where:
Base-Base interactions energy: -397.823
where: short stacking energy: -149.626
Base-Backbone interact. energy: -0.004
local terms energy: -147.681959
where:
bonds (distance) C4'-P energy: -23.841
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -49.350
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: 10, replica: 1
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -530.006959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.006959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.542674 (E_RNA)
where:
Base-Base interactions energy: -395.511
where: short stacking energy: -154.840
Base-Backbone interact. energy: -0.003
local terms energy: -135.028521
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -21.894
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -17.259
tors. eta vs tors. theta energy: -43.711
Dist. restrs. and SS energy: 0.536 (S_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: 498
Temperature: 0.900000
Total energy: -587.210801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.210801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.753912 (E_RNA)
where:
Base-Base interactions energy: -425.092
where: short stacking energy: -171.532
Base-Backbone interact. energy: -0.000
local terms energy: -162.661743
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -29.727
flat angles C4'-P-C4' energy: -35.489
flat angles P-C4'-P energy: -26.426
tors. eta vs tors. theta energy: -48.419
Dist. restrs. and SS energy: 0.543 (S_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: 498
Temperature: 0.950000
Total energy: -579.932261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.932261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.068588 (E_RNA)
where:
Base-Base interactions energy: -418.196
where: short stacking energy: -163.935
Base-Backbone interact. energy: -0.239
local terms energy: -161.735175
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -31.510
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -26.358
tors. eta vs tors. theta energy: -48.595
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -570.651455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.651455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.776026 (E_RNA)
where:
Base-Base interactions energy: -414.605
where: short stacking energy: -159.079
Base-Backbone interact. energy: -0.001
local terms energy: -156.170193
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -30.678
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -48.201
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: 4, replica: 4
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -563.152231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.152231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.285595 (E_RNA)
where:
Base-Base interactions energy: -408.439
where: short stacking energy: -161.670
Base-Backbone interact. energy: -0.060
local terms energy: -154.786017
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -17.125
tors. eta vs tors. theta energy: -49.112
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: 5, replica: 2
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -551.955935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.955935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.140131 (E_RNA)
where:
Base-Base interactions energy: -401.541
where: short stacking energy: -158.432
Base-Backbone interact. energy: -0.090
local terms energy: -150.508854
where:
bonds (distance) C4'-P energy: -26.881
bonds (distance) P-C4' energy: -22.833
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -46.154
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: 6, replica: 6
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -559.776178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.776178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.170310 (E_RNA)
where:
Base-Base interactions energy: -406.237
where: short stacking energy: -162.589
Base-Backbone interact. energy: -0.486
local terms energy: -153.447182
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -26.365
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -48.687
Dist. restrs. and SS energy: 0.394 (S_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: 498
Temperature: 1.200000
Total energy: -537.322468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.322468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.732685 (E_RNA)
where:
Base-Base interactions energy: -390.709
where: short stacking energy: -144.993
Base-Backbone interact. energy: -0.006
local terms energy: -147.246468
where:
bonds (distance) C4'-P energy: -27.240
bonds (distance) P-C4' energy: -26.891
flat angles C4'-P-C4' energy: -29.652
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -43.085
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -543.970170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.970170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.128504 (E_RNA)
where:
Base-Base interactions energy: -398.961
where: short stacking energy: -153.942
Base-Backbone interact. energy: -0.003
local terms energy: -145.164415
where:
bonds (distance) C4'-P energy: -21.472
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -16.677
tors. eta vs tors. theta energy: -47.517
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -534.321226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.321226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.533133 (E_RNA)
where:
Base-Base interactions energy: -398.258
where: short stacking energy: -153.056
Base-Backbone interact. energy: -0.044
local terms energy: -136.230979
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -19.529
flat angles C4'-P-C4' energy: -29.533
flat angles P-C4'-P energy: -17.780
tors. eta vs tors. theta energy: -42.659
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -502.297556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.297556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.588880 (E_RNA)
where:
Base-Base interactions energy: -369.713
where: short stacking energy: -143.565
Base-Backbone interact. energy: -0.331
local terms energy: -133.545540
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -18.764
flat angles C4'-P-C4' energy: -27.479
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -41.546
Dist. restrs. and SS energy: 1.291 (S_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: 499
Temperature: 0.900000
Total energy: -595.601134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.601134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.996543 (E_RNA)
where:
Base-Base interactions energy: -428.235
where: short stacking energy: -174.544
Base-Backbone interact. energy: -0.133
local terms energy: -167.628532
where:
bonds (distance) C4'-P energy: -26.108
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -34.123
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -50.083
Dist. restrs. and SS energy: 0.395 (S_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: 499
Temperature: 0.950000
Total energy: -576.771926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.771926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.151121 (E_RNA)
where:
Base-Base interactions energy: -417.642
where: short stacking energy: -164.724
Base-Backbone interact. energy: -0.095
local terms energy: -160.162310
where:
bonds (distance) C4'-P energy: -29.714
bonds (distance) P-C4' energy: -27.361
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -48.668
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -584.655786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.655786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.829860 (E_RNA)
where:
Base-Base interactions energy: -426.905
where: short stacking energy: -167.567
Base-Backbone interact. energy: -0.290
local terms energy: -157.770702
where:
bonds (distance) C4'-P energy: -22.252
bonds (distance) P-C4' energy: -27.958
flat angles C4'-P-C4' energy: -35.440
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -47.731
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -562.006344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.006344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.209547 (E_RNA)
where:
Base-Base interactions energy: -419.156
where: short stacking energy: -167.009
Base-Backbone interact. energy: -0.001
local terms energy: -143.136530
where:
bonds (distance) C4'-P energy: -16.944
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -45.929
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -564.063205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.063205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.288126 (E_RNA)
where:
Base-Base interactions energy: -412.290
where: short stacking energy: -158.696
Base-Backbone interact. energy: -0.025
local terms energy: -152.045736
where:
bonds (distance) C4'-P energy: -23.881
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -20.327
tors. eta vs tors. theta energy: -50.180
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -548.513210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.513210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.714023 (E_RNA)
where:
Base-Base interactions energy: -404.982
where: short stacking energy: -160.842
Base-Backbone interact. energy: -0.295
local terms energy: -143.437087
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -25.164
tors. eta vs tors. theta energy: -45.143
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: 7, replica: 6
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -538.858760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.858760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.991903 (E_RNA)
where:
Base-Base interactions energy: -394.006
where: short stacking energy: -150.496
Base-Backbone interact. energy: -0.086
local terms energy: -144.899898
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -29.265
flat angles C4'-P-C4' energy: -28.035
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -42.250
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: 5
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -526.836888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.836888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.063375 (E_RNA)
where:
Base-Base interactions energy: -383.104
where: short stacking energy: -148.012
Base-Backbone interact. energy: -0.415
local terms energy: -143.544495
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -30.182
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: -48.342
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: 9, replica: 3
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -524.969069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.969069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.432798 (E_RNA)
where:
Base-Base interactions energy: -391.567
where: short stacking energy: -151.697
Base-Backbone interact. energy: -0.293
local terms energy: -133.573291
where:
bonds (distance) C4'-P energy: -21.624
bonds (distance) P-C4' energy: -23.056
flat angles C4'-P-C4' energy: -27.030
flat angles P-C4'-P energy: -18.855
tors. eta vs tors. theta energy: -43.008
Dist. restrs. and SS energy: 0.464 (S_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: 499
Temperature: 1.350000
Total energy: -523.726237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.726237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.286981 (E_RNA)
where:
Base-Base interactions energy: -386.823
where: short stacking energy: -150.694
Base-Backbone interact. energy: -0.006
local terms energy: -137.457716
where:
bonds (distance) C4'-P energy: -21.935
bonds (distance) P-C4' energy: -15.179
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -24.915
tors. eta vs tors. theta energy: -44.253
Dist. restrs. and SS energy: 0.561 (S_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: 500
Temperature: 0.900000
Total energy: -586.972195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.972195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.159311 (E_RNA)
where:
Base-Base interactions energy: -426.041
where: short stacking energy: -167.184
Base-Backbone interact. energy: -0.161
local terms energy: -160.957186
where:
bonds (distance) C4'-P energy: -31.298
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -23.378
tors. eta vs tors. theta energy: -48.034
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -570.453110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.453110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.495134 (E_RNA)
where:
Base-Base interactions energy: -417.827
where: short stacking energy: -162.547
Base-Backbone interact. energy: -0.869
local terms energy: -151.799172
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -24.217
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -46.770
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: 7
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -569.618254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.618254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.811065 (E_RNA)
where:
Base-Base interactions energy: -424.719
where: short stacking energy: -163.712
Base-Backbone interact. energy: -0.011
local terms energy: -145.081475
where:
bonds (distance) C4'-P energy: -18.169
bonds (distance) P-C4' energy: -23.693
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -24.545
tors. eta vs tors. theta energy: -46.724
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: 4, replica: 2
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -575.900472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.900472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.214975 (E_RNA)
where:
Base-Base interactions energy: -415.845
where: short stacking energy: -162.693
Base-Backbone interact. energy: -0.003
local terms energy: -160.366457
where:
bonds (distance) C4'-P energy: -29.584
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -48.667
Dist. restrs. and SS energy: 0.315 (S_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: 500
Temperature: 1.100000
Total energy: -552.098206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.098206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.275665 (E_RNA)
where:
Base-Base interactions energy: -403.619
where: short stacking energy: -158.396
Base-Backbone interact. energy: -0.010
local terms energy: -148.646304
where:
bonds (distance) C4'-P energy: -21.762
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -47.327
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -557.084072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.084072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.229446 (E_RNA)
where:
Base-Base interactions energy: -420.929
where: short stacking energy: -167.141
Base-Backbone interact. energy: -0.122
local terms energy: -136.433597
where:
bonds (distance) C4'-P energy: -15.041
bonds (distance) P-C4' energy: -23.924
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -19.211
tors. eta vs tors. theta energy: -51.553
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -538.139671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.139671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.482004 (E_RNA)
where:
Base-Base interactions energy: -392.122
where: short stacking energy: -150.833
Base-Backbone interact. energy: -0.019
local terms energy: -146.341629
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -30.575
flat angles P-C4'-P energy: -16.461
tors. eta vs tors. theta energy: -42.920
Dist. restrs. and SS energy: 0.342 (S_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: 500
Temperature: 1.250000
Total energy: -538.009088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.009088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.237898 (E_RNA)
where:
Base-Base interactions energy: -395.436
where: short stacking energy: -149.722
Base-Backbone interact. energy: -0.001
local terms energy: -142.801416
where:
bonds (distance) C4'-P energy: -24.939
bonds (distance) P-C4' energy: -20.920
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -24.678
tors. eta vs tors. theta energy: -42.550
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -524.805734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.805734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.530836 (E_RNA)
where:
Base-Base interactions energy: -386.586
where: short stacking energy: -152.077
Base-Backbone interact. energy: -0.301
local terms energy: -138.644058
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -21.515
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -44.106
Dist. restrs. and SS energy: 0.725 (S_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: 500
Temperature: 1.350000
Total energy: -539.266039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.266039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.706023 (E_RNA)
where:
Base-Base interactions energy: -382.470
where: short stacking energy: -147.253
Base-Backbone interact. energy: -0.308
local terms energy: -156.928521
where:
bonds (distance) C4'-P energy: -31.438
bonds (distance) P-C4' energy: -25.525
flat angles C4'-P-C4' energy: -29.512
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -45.903
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -582.538775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.538775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.040051 (E_RNA)
where:
Base-Base interactions energy: -425.107
where: short stacking energy: -166.449
Base-Backbone interact. energy: -0.158
local terms energy: -158.102695
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -33.228
flat angles P-C4'-P energy: -26.198
tors. eta vs tors. theta energy: -44.836
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -577.867080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.867080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.412999 (E_RNA)
where:
Base-Base interactions energy: -422.532
where: short stacking energy: -170.812
Base-Backbone interact. energy: -0.000
local terms energy: -155.880590
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -27.682
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -47.148
Dist. restrs. and SS energy: 0.546 (S_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: 501
Temperature: 1.000000
Total energy: -565.778649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.778649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.198318 (E_RNA)
where:
Base-Base interactions energy: -406.400
where: short stacking energy: -154.192
Base-Backbone interact. energy: -0.000
local terms energy: -159.798190
where:
bonds (distance) C4'-P energy: -32.034
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -29.892
flat angles P-C4'-P energy: -25.640
tors. eta vs tors. theta energy: -45.792
Dist. restrs. and SS energy: 0.420 (S_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: 501
Temperature: 1.050000
Total energy: -564.861864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.861864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.012202 (E_RNA)
where:
Base-Base interactions energy: -412.561
where: short stacking energy: -162.135
Base-Backbone interact. energy: -0.048
local terms energy: -152.536881
where:
bonds (distance) C4'-P energy: -20.029
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -33.193
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -45.459
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -553.844875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.844875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.958159 (E_RNA)
where:
Base-Base interactions energy: -405.866
where: short stacking energy: -157.046
Base-Backbone interact. energy: -0.083
local terms energy: -148.009063
where:
bonds (distance) C4'-P energy: -22.366
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -27.373
flat angles P-C4'-P energy: -24.165
tors. eta vs tors. theta energy: -44.155
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: 6, replica: 4
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -552.482148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.482148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.586239 (E_RNA)
where:
Base-Base interactions energy: -403.007
where: short stacking energy: -156.581
Base-Backbone interact. energy: -0.043
local terms energy: -149.536340
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -33.989
flat angles C4'-P-C4' energy: -22.498
flat angles P-C4'-P energy: -21.373
tors. eta vs tors. theta energy: -44.572
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -537.487164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.487164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.687650 (E_RNA)
where:
Base-Base interactions energy: -403.815
where: short stacking energy: -157.857
Base-Backbone interact. energy: -0.016
local terms energy: -133.856364
where:
bonds (distance) C4'-P energy: -19.254
bonds (distance) P-C4' energy: -18.698
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -17.175
tors. eta vs tors. theta energy: -49.294
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -513.748323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.748323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.940449 (E_RNA)
where:
Base-Base interactions energy: -379.113
where: short stacking energy: -138.099
Base-Backbone interact. energy: -0.059
local terms energy: -134.768199
where:
bonds (distance) C4'-P energy: -20.995
bonds (distance) P-C4' energy: -25.119
flat angles C4'-P-C4' energy: -29.094
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -38.591
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -538.704677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.704677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.304143 (E_RNA)
where:
Base-Base interactions energy: -401.855
where: short stacking energy: -158.969
Base-Backbone interact. energy: 1.583
local terms energy: -139.031537
where:
bonds (distance) C4'-P energy: -16.155
bonds (distance) P-C4' energy: -25.862
flat angles C4'-P-C4' energy: -28.903
flat angles P-C4'-P energy: -21.839
tors. eta vs tors. theta energy: -46.274
Dist. restrs. and SS energy: 0.599 (S_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: 501
Temperature: 1.350000
Total energy: -510.155011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.155011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.402261 (E_RNA)
where:
Base-Base interactions energy: -369.714
where: short stacking energy: -136.348
Base-Backbone interact. energy: -0.549
local terms energy: -140.139562
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -25.783
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -38.349
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 7 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 16614028
moves confirmed later: 17820323
all moves confirmed: 34434351
percent of confirmed moves: 4.304294
current total energy: -552.934695
recalc. total energy: -552.934695
replica 9 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 17361517
moves confirmed later: 18830671
all moves confirmed: 36192188
percent of confirmed moves: 4.524024
current total energy: -555.253791
recalc. total energy: -555.253791
replica 8 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 17566972
moves confirmed later: 19010448
all moves confirmed: 36577420
percent of confirmed moves: 4.572177
current total energy: -525.164389
recalc. total energy: -525.164389
replica 10 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 17233251
moves confirmed later: 18636936
all moves confirmed: 35870187
percent of confirmed moves: 4.483773
current total energy: -504.698848
recalc. total energy: -504.698848
replica 4 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 16874318
moves confirmed later: 18223293
all moves confirmed: 35097611
percent of confirmed moves: 4.387201
current total energy: -500.419229
recalc. total energy: -500.419229
replica 2 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 17269591
moves confirmed later: 18749255
all moves confirmed: 36018846
percent of confirmed moves: 4.502356
current total energy: -526.663816
recalc. total energy: -526.663816
replica 1 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 17126988
moves confirmed later: 18591722
all moves confirmed: 35718710
percent of confirmed moves: 4.464839
current total energy: -489.549271
recalc. total energy: -489.549271
replica 5 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 16678571
moves confirmed later: 17915208
all moves confirmed: 34593779
percent of confirmed moves: 4.324222
current total energy: -498.406058
recalc. total energy: -498.406058
replica 3 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 16874887
moves confirmed later: 18265684
all moves confirmed: 35140571
percent of confirmed moves: 4.392571
current total energy: -484.420194
recalc. total energy: -484.420194
replica 6 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 16907319
moves confirmed later: 18260399
all moves confirmed: 35167718
percent of confirmed moves: 4.395965
current total energy: -452.055588
recalc. total energy: -452.055588
out arg RESULTS//1/ARHGDIB_2-915801c8_01
Time of doing 8000000 iterations: 4138.016 seconds